[CP2K-user] [CP2K:16599] [CP2K] change (Cu+1) 11 valence electrons to 10 valence electrons

Zac Smith qingxinzhang6 at gmail.com
Tue Feb 15 21:55:07 UTC 2022


Dear CP2K community,

I plan to set some valence electron parameter and then run my input.file and
make my  (Cu +1) 11 valence electrons becoming 10 valence electrons in blue 
frame in the log_output.file_partial_screenshot.



Can you give me some suggestions or examples? Thanks.
(I attach my input,output and other database files for you to check)


Have  a good day
Zac

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 DBCSR| CPU Multiplication driver                                           BLAS
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Use multiplication densification                                       T
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Use memory pool for CPU allocation                                     F
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              F
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87
 DBCSR| MPI: My node id                                                        0
 DBCSR| MPI: Number of nodes                                                   9
 DBCSR| OMP: Current number of threads                                         1
 DBCSR| OMP: Max number of threads                                             1
 DBCSR| Split modifier for TAS multiplication algorithm                  1.0E+00


  **** **** ******  **  PROGRAM STARTED AT               2022-02-14 14:02:54.945
 ***** ** ***  *** **   PROGRAM STARTED ON        cpn-p28-36.compute.cbls.ccr.bu
 **    ****   ******    PROGRAM STARTED BY                              qingxinz
 ***** **    ** ** **   PROGRAM PROCESS ID                                  3778
  **** **  *******  **  PROGRAM STARTED IN /projects/academic/mdupuis2/qingxin/T
                                           utorials_CP2K/3_geometry_optimization
                                           /1_DFTB

 CP2K| version string:                    CP2K version 9.0 (Development Version)
 CP2K| source code revision number:                                  git:36754bb
 CP2K| cp2kflags: omp fftw3 parallel mpi3 scalapack spglib mkl libvori libbqb   
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                          Thu Apr 22 21:44:59 EDT 2021
 CP2K| Program compiled on            cpn-k07-07-02.compute.cbls.ccr.buffalo.edu
 CP2K| Program compiled for                                                local
 CP2K| Data directory path                 /util/academic/cp2k/8.1-sse/cp2k/data
 CP2K| Input file name                                             geo_opt_1.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                        BASIS_MOLOPT
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      unit_cell.xyz
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                             CuFeO2_geo_opt
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                        GEO_OPT
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Grid backend                                                       AUTO
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| MPI I/O enabled                                                       T
 GLOBAL| Total number of message passing processes                             9
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name                Intel(R) Xeon(R) CPU E5-2650 v3 @ 2.30GHz
 GLOBAL| CPUID                                                              1000

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            131763704     131763704     131763704     131763704
 MEMORY| MemFree              52212920      52212920      52212920      52212920
 MEMORY| Buffers                  2288          2288          2288          2288
 MEMORY| Cached               75511820      75511820      75511820      75511820
 MEMORY| Slab                  1366708       1366708       1366708       1366708
 MEMORY| SReclaimable          1195108       1195108       1195108       1195108
 MEMORY| MemLikelyFree       128922136     128922136     128922136     128922136


 *** 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]:                                       255.039653
 CELL_TOP| Vector a [angstrom     2.942     0.000     0.000   |a| =     2.942497
 CELL_TOP| Vector b [angstrom    -1.471     2.548     0.000   |b| =     2.942497
 CELL_TOP| Vector c [angstrom     0.000     0.000    34.013   |c| =    34.013000
 CELL_TOP| Angle (b,c), alpha [degree]:                                90.000000
 CELL_TOP| Angle (a,c), beta  [degree]:                                90.000000
 CELL_TOP| Angle (a,b), gamma [degree]:                               120.000000
 CELL_TOP| Numerically orthorhombic:                                          NO

 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                           255.039653
 CELL| Vector a [angstrom]:       2.942     0.000     0.000   |a| =     2.942497
 CELL| Vector b [angstrom]:      -1.471     2.548     0.000   |b| =     2.942497
 CELL| Vector c [angstrom]:       0.000     0.000    34.013   |c| =    34.013000
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                   120.000000
 CELL| Numerically orthorhombic:                                              NO

 CELL_REF| Volume [angstrom^3]:                                       255.039653
 CELL_REF| Vector a [angstrom     2.942     0.000     0.000   |a| =     2.942497
 CELL_REF| Vector b [angstrom    -1.471     2.548     0.000   |b| =     2.942497
 CELL_REF| Vector c [angstrom     0.000     0.000    34.013   |c| =    34.013000
 CELL_REF| Angle (b,c), alpha [degree]:                                90.000000
 CELL_REF| Angle (a,c), beta  [degree]:                                90.000000
 CELL_REF| Angle (a,b), gamma [degree]:                               120.000000
 CELL_REF| Numerically orthorhombic:                                          NO

 *******************************************************************************
 *******************************************************************************
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 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000-2021)             **
 **                      J. Chem. Phys. 152, 194103 (2020)                    **
 **                                                                           **
 *******************************************************************************

 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                                              SPLINE2_SMOOTH
 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]:                             30.24
 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:                                                   16
 QS| Density cutoff [a.u.]:                                                250.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               250.0
 QS|                           2) grid level                                83.3
 QS|                           3) grid level                                27.8
 QS|                           4) grid level                                 9.3
 QS|                           5) grid level                                 3.1
 QS|                           6) grid level                                 1.0
 QS|                           7) grid level                                 0.3
 QS|                           8) grid level                                 0.1
 QS|                           9) grid level                                 0.0
 QS|                          10) grid level                                 0.0
 QS|                          11) grid level                                 0.0
 QS|                          12) grid level                                 0.0
 QS|                          13) grid level                                 0.0
 QS|                          14) grid level                                 0.0
 QS|                          15) grid level                                 0.0
 QS|                          16) grid level                                 0.0
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        25.0
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-07
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-16
 QS|                         eps_rho_gspace:                             1.0E-14
 QS|                         eps_rho_rspace:                             1.0E-14
 QS|                         eps_gvg_rspace:                             1.0E-07
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   1.0E-09


 ATOMIC KIND INFORMATION

  1. Atomic kind: Cu_up_x                               Number of atoms:       1

     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

       Atomic covalent radius [Angstrom]:                                  1.170

       Atomic van der Waals radius [Angstrom]:                             1.400

     GTH Potential information for                                       GTH-PBE

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               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

  2. Atomic kind: Cu_up_y                               Number of atoms:       1

     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

       Atomic covalent radius [Angstrom]:                                  1.170

       Atomic van der Waals radius [Angstrom]:                             1.400

     GTH Potential information for                                       GTH-PBE

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               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

  3. Atomic kind: Cu_up_z                               Number of atoms:       1

     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

       Atomic covalent radius [Angstrom]:                                  1.170

       Atomic van der Waals radius [Angstrom]:                             1.400

     GTH Potential information for                                       GTH-PBE

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               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

  4. Atomic kind: Cu_down_a                             Number of atoms:       1

     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

       Atomic covalent radius [Angstrom]:                                  1.170

       Atomic van der Waals radius [Angstrom]:                             1.400

     GTH Potential information for                                       GTH-PBE

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               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

  5. Atomic kind: Cu_down_b                             Number of atoms:       1

     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

       Atomic covalent radius [Angstrom]:                                  1.170

       Atomic van der Waals radius [Angstrom]:                             1.400

     GTH Potential information for                                       GTH-PBE

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               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

  6. Atomic kind: Cu_down_c                             Number of atoms:       1

     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

       Atomic covalent radius [Angstrom]:                                  1.170

       Atomic van der Waals radius [Angstrom]:                             1.400

     GTH Potential information for                                       GTH-PBE

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               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

  7. Atomic kind: Fe_up_x                               Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               8
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   31
       Number of spherical basis functions:                                   26
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                8.424366      -0.545589
                                                         4.825220      -0.832336
                                                         2.198939       0.958990
                                                         0.891661       0.416271
                                                         0.316231       0.012631
                                                         0.103474      -0.013505

                          1       2    3s                8.424366      -0.106056
                                                         4.825220      -0.104587
                                                         2.198939       0.052318
                                                         0.891661      -0.169042
                                                         0.316231       0.061854
                                                         0.103474       0.122891

                          1       3    4s                8.424366      -0.333477
                                                         4.825220      -0.289267
                                                         2.198939      -0.125861
                                                         0.891661      -1.004000
                                                         0.316231       0.780774
                                                         0.103474      -0.187846

                          1       4    3px               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798
                          1       4    3py               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798
                          1       4    3pz               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798

                          1       5    4px               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381
                          1       5    4py               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381
                          1       5    4pz               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381

                          1       6    4dx2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769
                          1       6    4dxy              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dxz              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dy2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769
                          1       6    4dyz              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dz2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769

                          1       7    5dx2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964
                          1       7    5dxy              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dxz              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dy2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964
                          1       7    5dyz              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dz2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964

                          1       8    5fx3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610
                          1       8    5fx2y             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fx2z             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fxy2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fxyz             8.424366      -4.419252
                                                         4.825220       2.020120
                                                         2.198939      -2.511108
                                                         0.891661      -1.864883
                                                         0.316231      -0.255438
                                                         0.103474       0.029474
                          1       8    5fxz2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fy3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610
                          1       8    5fy2z             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fyz2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fz3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610

       Atomic covalent radius [Angstrom]:                                  1.170

       Atomic van der Waals radius [Angstrom]:                             1.510

     GTH Potential information for                                       GTH-PBE

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               3.858025
       Electronic configuration (s p d ...):                           4   6   6

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.360000    6.756789   -0.228833

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.278263    0.629506    7.913132
                                    7.913132  -10.215810
                   1    0.251383   -7.932133    7.697079
                                    7.697079   -9.107307
                   2    0.222856  -12.385799

  8. Atomic kind: Fe_up_y                               Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               8
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   31
       Number of spherical basis functions:                                   26
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                8.424366      -0.545589
                                                         4.825220      -0.832336
                                                         2.198939       0.958990
                                                         0.891661       0.416271
                                                         0.316231       0.012631
                                                         0.103474      -0.013505

                          1       2    3s                8.424366      -0.106056
                                                         4.825220      -0.104587
                                                         2.198939       0.052318
                                                         0.891661      -0.169042
                                                         0.316231       0.061854
                                                         0.103474       0.122891

                          1       3    4s                8.424366      -0.333477
                                                         4.825220      -0.289267
                                                         2.198939      -0.125861
                                                         0.891661      -1.004000
                                                         0.316231       0.780774
                                                         0.103474      -0.187846

                          1       4    3px               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798
                          1       4    3py               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798
                          1       4    3pz               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798

                          1       5    4px               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381
                          1       5    4py               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381
                          1       5    4pz               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381

                          1       6    4dx2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769
                          1       6    4dxy              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dxz              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dy2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769
                          1       6    4dyz              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dz2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769

                          1       7    5dx2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964
                          1       7    5dxy              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dxz              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dy2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964
                          1       7    5dyz              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dz2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964

                          1       8    5fx3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610
                          1       8    5fx2y             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fx2z             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fxy2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fxyz             8.424366      -4.419252
                                                         4.825220       2.020120
                                                         2.198939      -2.511108
                                                         0.891661      -1.864883
                                                         0.316231      -0.255438
                                                         0.103474       0.029474
                          1       8    5fxz2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fy3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610
                          1       8    5fy2z             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fyz2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fz3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610

       Atomic covalent radius [Angstrom]:                                  1.170

       Atomic van der Waals radius [Angstrom]:                             1.510

     GTH Potential information for                                       GTH-PBE

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               3.858025
       Electronic configuration (s p d ...):                           4   6   6

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.360000    6.756789   -0.228833

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.278263    0.629506    7.913132
                                    7.913132  -10.215810
                   1    0.251383   -7.932133    7.697079
                                    7.697079   -9.107307
                   2    0.222856  -12.385799

  9. Atomic kind: Fe_up_z                               Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               8
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   31
       Number of spherical basis functions:                                   26
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                8.424366      -0.545589
                                                         4.825220      -0.832336
                                                         2.198939       0.958990
                                                         0.891661       0.416271
                                                         0.316231       0.012631
                                                         0.103474      -0.013505

                          1       2    3s                8.424366      -0.106056
                                                         4.825220      -0.104587
                                                         2.198939       0.052318
                                                         0.891661      -0.169042
                                                         0.316231       0.061854
                                                         0.103474       0.122891

                          1       3    4s                8.424366      -0.333477
                                                         4.825220      -0.289267
                                                         2.198939      -0.125861
                                                         0.891661      -1.004000
                                                         0.316231       0.780774
                                                         0.103474      -0.187846

                          1       4    3px               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798
                          1       4    3py               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798
                          1       4    3pz               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798

                          1       5    4px               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381
                          1       5    4py               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381
                          1       5    4pz               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381

                          1       6    4dx2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769
                          1       6    4dxy              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dxz              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dy2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769
                          1       6    4dyz              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dz2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769

                          1       7    5dx2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964
                          1       7    5dxy              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dxz              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dy2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964
                          1       7    5dyz              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dz2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964

                          1       8    5fx3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610
                          1       8    5fx2y             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fx2z             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fxy2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fxyz             8.424366      -4.419252
                                                         4.825220       2.020120
                                                         2.198939      -2.511108
                                                         0.891661      -1.864883
                                                         0.316231      -0.255438
                                                         0.103474       0.029474
                          1       8    5fxz2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fy3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610
                          1       8    5fy2z             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fyz2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fz3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610

       Atomic covalent radius [Angstrom]:                                  1.170

       Atomic van der Waals radius [Angstrom]:                             1.510

     GTH Potential information for                                       GTH-PBE

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               3.858025
       Electronic configuration (s p d ...):                           4   6   6

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.360000    6.756789   -0.228833

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.278263    0.629506    7.913132
                                    7.913132  -10.215810
                   1    0.251383   -7.932133    7.697079
                                    7.697079   -9.107307
                   2    0.222856  -12.385799

 10. Atomic kind: Fe_down_a                             Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               8
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   31
       Number of spherical basis functions:                                   26
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                8.424366      -0.545589
                                                         4.825220      -0.832336
                                                         2.198939       0.958990
                                                         0.891661       0.416271
                                                         0.316231       0.012631
                                                         0.103474      -0.013505

                          1       2    3s                8.424366      -0.106056
                                                         4.825220      -0.104587
                                                         2.198939       0.052318
                                                         0.891661      -0.169042
                                                         0.316231       0.061854
                                                         0.103474       0.122891

                          1       3    4s                8.424366      -0.333477
                                                         4.825220      -0.289267
                                                         2.198939      -0.125861
                                                         0.891661      -1.004000
                                                         0.316231       0.780774
                                                         0.103474      -0.187846

                          1       4    3px               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798
                          1       4    3py               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798
                          1       4    3pz               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798

                          1       5    4px               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381
                          1       5    4py               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381
                          1       5    4pz               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381

                          1       6    4dx2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769
                          1       6    4dxy              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dxz              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dy2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769
                          1       6    4dyz              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dz2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769

                          1       7    5dx2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964
                          1       7    5dxy              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dxz              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dy2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964
                          1       7    5dyz              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dz2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964

                          1       8    5fx3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610
                          1       8    5fx2y             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fx2z             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fxy2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fxyz             8.424366      -4.419252
                                                         4.825220       2.020120
                                                         2.198939      -2.511108
                                                         0.891661      -1.864883
                                                         0.316231      -0.255438
                                                         0.103474       0.029474
                          1       8    5fxz2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fy3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610
                          1       8    5fy2z             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fyz2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fz3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610

       Atomic covalent radius [Angstrom]:                                  1.170

       Atomic van der Waals radius [Angstrom]:                             1.510

     GTH Potential information for                                       GTH-PBE

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               3.858025
       Electronic configuration (s p d ...):                           4   6   6

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.360000    6.756789   -0.228833

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.278263    0.629506    7.913132
                                    7.913132  -10.215810
                   1    0.251383   -7.932133    7.697079
                                    7.697079   -9.107307
                   2    0.222856  -12.385799

 11. Atomic kind: Fe_down_b                             Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               8
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   31
       Number of spherical basis functions:                                   26
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                8.424366      -0.545589
                                                         4.825220      -0.832336
                                                         2.198939       0.958990
                                                         0.891661       0.416271
                                                         0.316231       0.012631
                                                         0.103474      -0.013505

                          1       2    3s                8.424366      -0.106056
                                                         4.825220      -0.104587
                                                         2.198939       0.052318
                                                         0.891661      -0.169042
                                                         0.316231       0.061854
                                                         0.103474       0.122891

                          1       3    4s                8.424366      -0.333477
                                                         4.825220      -0.289267
                                                         2.198939      -0.125861
                                                         0.891661      -1.004000
                                                         0.316231       0.780774
                                                         0.103474      -0.187846

                          1       4    3px               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798
                          1       4    3py               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798
                          1       4    3pz               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798

                          1       5    4px               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381
                          1       5    4py               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381
                          1       5    4pz               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381

                          1       6    4dx2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769
                          1       6    4dxy              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dxz              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dy2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769
                          1       6    4dyz              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dz2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769

                          1       7    5dx2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964
                          1       7    5dxy              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dxz              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dy2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964
                          1       7    5dyz              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dz2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964

                          1       8    5fx3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610
                          1       8    5fx2y             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fx2z             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fxy2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fxyz             8.424366      -4.419252
                                                         4.825220       2.020120
                                                         2.198939      -2.511108
                                                         0.891661      -1.864883
                                                         0.316231      -0.255438
                                                         0.103474       0.029474
                          1       8    5fxz2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fy3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610
                          1       8    5fy2z             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fyz2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fz3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610

       Atomic covalent radius [Angstrom]:                                  1.170

       Atomic van der Waals radius [Angstrom]:                             1.510

     GTH Potential information for                                       GTH-PBE

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               3.858025
       Electronic configuration (s p d ...):                           4   6   6

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.360000    6.756789   -0.228833

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.278263    0.629506    7.913132
                                    7.913132  -10.215810
                   1    0.251383   -7.932133    7.697079
                                    7.697079   -9.107307
                   2    0.222856  -12.385799

 12. Atomic kind: Fe_down_c                             Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               8
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   31
       Number of spherical basis functions:                                   26
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                8.424366      -0.545589
                                                         4.825220      -0.832336
                                                         2.198939       0.958990
                                                         0.891661       0.416271
                                                         0.316231       0.012631
                                                         0.103474      -0.013505

                          1       2    3s                8.424366      -0.106056
                                                         4.825220      -0.104587
                                                         2.198939       0.052318
                                                         0.891661      -0.169042
                                                         0.316231       0.061854
                                                         0.103474       0.122891

                          1       3    4s                8.424366      -0.333477
                                                         4.825220      -0.289267
                                                         2.198939      -0.125861
                                                         0.891661      -1.004000
                                                         0.316231       0.780774
                                                         0.103474      -0.187846

                          1       4    3px               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798
                          1       4    3py               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798
                          1       4    3pz               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798

                          1       5    4px               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381
                          1       5    4py               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381
                          1       5    4pz               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381

                          1       6    4dx2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769
                          1       6    4dxy              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dxz              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dy2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769
                          1       6    4dyz              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dz2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769

                          1       7    5dx2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964
                          1       7    5dxy              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dxz              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dy2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964
                          1       7    5dyz              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dz2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964

                          1       8    5fx3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610
                          1       8    5fx2y             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fx2z             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fxy2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fxyz             8.424366      -4.419252
                                                         4.825220       2.020120
                                                         2.198939      -2.511108
                                                         0.891661      -1.864883
                                                         0.316231      -0.255438
                                                         0.103474       0.029474
                          1       8    5fxz2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fy3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610
                          1       8    5fy2z             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fyz2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fz3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610

       Atomic covalent radius [Angstrom]:                                  1.170

       Atomic van der Waals radius [Angstrom]:                             1.510

     GTH Potential information for                                       GTH-PBE

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               3.858025
       Electronic configuration (s p d ...):                           4   6   6

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.360000    6.756789   -0.228833

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.278263    0.629506    7.913132
                                    7.913132  -10.215810
                   1    0.251383   -7.932133    7.697079
                                    7.697079   -9.107307
                   2    0.222856  -12.385799

 13. Atomic kind: O_up_one                              Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.389228       0.396646
                                                         3.849621       0.208811
                                                         1.388401      -0.301641
                                                         0.496955      -0.274061
                                                         0.162492      -0.033677

                          1       2    3s               10.389228       0.303673
                                                         3.849621       0.240943
                                                         1.388401      -0.313066
                                                         0.496955      -0.043055
                                                         0.162492       0.213991

                          1       3    3px              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3py              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3pz              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541

                          1       4    4px              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4py              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4pz              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714

                          1       5    4dx2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dxy             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dxz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dy2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dyz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dz2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620

       Atomic covalent radius [Angstrom]:                                  0.730

       Atomic van der Waals radius [Angstrom]:                             1.520

     GTH Potential information for                                       GTH-PBE

       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

 14. Atomic kind: O_up_two                              Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.389228       0.396646
                                                         3.849621       0.208811
                                                         1.388401      -0.301641
                                                         0.496955      -0.274061
                                                         0.162492      -0.033677

                          1       2    3s               10.389228       0.303673
                                                         3.849621       0.240943
                                                         1.388401      -0.313066
                                                         0.496955      -0.043055
                                                         0.162492       0.213991

                          1       3    3px              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3py              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3pz              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541

                          1       4    4px              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4py              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4pz              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714

                          1       5    4dx2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dxy             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dxz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dy2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dyz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dz2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620

       Atomic covalent radius [Angstrom]:                                  0.730

       Atomic van der Waals radius [Angstrom]:                             1.520

     GTH Potential information for                                       GTH-PBE

       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

 15. Atomic kind: O_up_three                            Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.389228       0.396646
                                                         3.849621       0.208811
                                                         1.388401      -0.301641
                                                         0.496955      -0.274061
                                                         0.162492      -0.033677

                          1       2    3s               10.389228       0.303673
                                                         3.849621       0.240943
                                                         1.388401      -0.313066
                                                         0.496955      -0.043055
                                                         0.162492       0.213991

                          1       3    3px              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3py              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3pz              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541

                          1       4    4px              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4py              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4pz              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714

                          1       5    4dx2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dxy             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dxz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dy2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dyz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dz2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620

       Atomic covalent radius [Angstrom]:                                  0.730

       Atomic van der Waals radius [Angstrom]:                             1.520

     GTH Potential information for                                       GTH-PBE

       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

 16. Atomic kind: O_up_four                             Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.389228       0.396646
                                                         3.849621       0.208811
                                                         1.388401      -0.301641
                                                         0.496955      -0.274061
                                                         0.162492      -0.033677

                          1       2    3s               10.389228       0.303673
                                                         3.849621       0.240943
                                                         1.388401      -0.313066
                                                         0.496955      -0.043055
                                                         0.162492       0.213991

                          1       3    3px              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3py              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3pz              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541

                          1       4    4px              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4py              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4pz              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714

                          1       5    4dx2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dxy             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dxz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dy2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dyz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dz2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620

       Atomic covalent radius [Angstrom]:                                  0.730

       Atomic van der Waals radius [Angstrom]:                             1.520

     GTH Potential information for                                       GTH-PBE

       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

 17. Atomic kind: O_up_five                             Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.389228       0.396646
                                                         3.849621       0.208811
                                                         1.388401      -0.301641
                                                         0.496955      -0.274061
                                                         0.162492      -0.033677

                          1       2    3s               10.389228       0.303673
                                                         3.849621       0.240943
                                                         1.388401      -0.313066
                                                         0.496955      -0.043055
                                                         0.162492       0.213991

                          1       3    3px              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3py              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3pz              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541

                          1       4    4px              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4py              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4pz              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714

                          1       5    4dx2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dxy             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dxz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dy2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dyz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dz2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620

       Atomic covalent radius [Angstrom]:                                  0.730

       Atomic van der Waals radius [Angstrom]:                             1.520

     GTH Potential information for                                       GTH-PBE

       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

 18. Atomic kind: O_up_six                              Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.389228       0.396646
                                                         3.849621       0.208811
                                                         1.388401      -0.301641
                                                         0.496955      -0.274061
                                                         0.162492      -0.033677

                          1       2    3s               10.389228       0.303673
                                                         3.849621       0.240943
                                                         1.388401      -0.313066
                                                         0.496955      -0.043055
                                                         0.162492       0.213991

                          1       3    3px              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3py              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3pz              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541

                          1       4    4px              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4py              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4pz              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714

                          1       5    4dx2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dxy             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dxz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dy2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dyz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dz2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620

       Atomic covalent radius [Angstrom]:                                  0.730

       Atomic van der Waals radius [Angstrom]:                             1.520

     GTH Potential information for                                       GTH-PBE

       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

 19. Atomic kind: O_down_one                            Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.389228       0.396646
                                                         3.849621       0.208811
                                                         1.388401      -0.301641
                                                         0.496955      -0.274061
                                                         0.162492      -0.033677

                          1       2    3s               10.389228       0.303673
                                                         3.849621       0.240943
                                                         1.388401      -0.313066
                                                         0.496955      -0.043055
                                                         0.162492       0.213991

                          1       3    3px              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3py              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3pz              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541

                          1       4    4px              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4py              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4pz              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714

                          1       5    4dx2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dxy             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dxz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dy2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dyz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dz2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620

       Atomic covalent radius [Angstrom]:                                  0.730

       Atomic van der Waals radius [Angstrom]:                             1.520

     GTH Potential information for                                       GTH-PBE

       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

 20. Atomic kind: O_down_two                            Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.389228       0.396646
                                                         3.849621       0.208811
                                                         1.388401      -0.301641
                                                         0.496955      -0.274061
                                                         0.162492      -0.033677

                          1       2    3s               10.389228       0.303673
                                                         3.849621       0.240943
                                                         1.388401      -0.313066
                                                         0.496955      -0.043055
                                                         0.162492       0.213991

                          1       3    3px              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3py              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3pz              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541

                          1       4    4px              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4py              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4pz              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714

                          1       5    4dx2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dxy             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dxz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dy2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dyz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dz2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620

       Atomic covalent radius [Angstrom]:                                  0.730

       Atomic van der Waals radius [Angstrom]:                             1.520

     GTH Potential information for                                       GTH-PBE

       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

 21. Atomic kind: O_down_three                          Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.389228       0.396646
                                                         3.849621       0.208811
                                                         1.388401      -0.301641
                                                         0.496955      -0.274061
                                                         0.162492      -0.033677

                          1       2    3s               10.389228       0.303673
                                                         3.849621       0.240943
                                                         1.388401      -0.313066
                                                         0.496955      -0.043055
                                                         0.162492       0.213991

                          1       3    3px              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3py              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3pz              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541

                          1       4    4px              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4py              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4pz              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714

                          1       5    4dx2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dxy             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dxz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dy2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dyz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dz2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620

       Atomic covalent radius [Angstrom]:                                  0.730

       Atomic van der Waals radius [Angstrom]:                             1.520

     GTH Potential information for                                       GTH-PBE

       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

 22. Atomic kind: O_down_four                           Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.389228       0.396646
                                                         3.849621       0.208811
                                                         1.388401      -0.301641
                                                         0.496955      -0.274061
                                                         0.162492      -0.033677

                          1       2    3s               10.389228       0.303673
                                                         3.849621       0.240943
                                                         1.388401      -0.313066
                                                         0.496955      -0.043055
                                                         0.162492       0.213991

                          1       3    3px              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3py              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3pz              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541

                          1       4    4px              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4py              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4pz              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714

                          1       5    4dx2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dxy             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dxz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dy2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dyz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dz2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620

       Atomic covalent radius [Angstrom]:                                  0.730

       Atomic van der Waals radius [Angstrom]:                             1.520

     GTH Potential information for                                       GTH-PBE

       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

 23. Atomic kind: O_down_five                           Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.389228       0.396646
                                                         3.849621       0.208811
                                                         1.388401      -0.301641
                                                         0.496955      -0.274061
                                                         0.162492      -0.033677

                          1       2    3s               10.389228       0.303673
                                                         3.849621       0.240943
                                                         1.388401      -0.313066
                                                         0.496955      -0.043055
                                                         0.162492       0.213991

                          1       3    3px              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3py              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3pz              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541

                          1       4    4px              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4py              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4pz              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714

                          1       5    4dx2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dxy             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dxz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dy2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dyz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dz2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620

       Atomic covalent radius [Angstrom]:                                  0.730

       Atomic van der Waals radius [Angstrom]:                             1.520

     GTH Potential information for                                       GTH-PBE

       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

 24. Atomic kind: O_down_six                            Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.389228       0.396646
                                                         3.849621       0.208811
                                                         1.388401      -0.301641
                                                         0.496955      -0.274061
                                                         0.162492      -0.033677

                          1       2    3s               10.389228       0.303673
                                                         3.849621       0.240943
                                                         1.388401      -0.313066
                                                         0.496955      -0.043055
                                                         0.162492       0.213991

                          1       3    3px              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3py              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3pz              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541

                          1       4    4px              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4py              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4pz              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714

                          1       5    4dx2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dxy             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dxz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dy2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dyz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dz2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620

       Atomic covalent radius [Angstrom]:                                  0.730

       Atomic van der Waals radius [Angstrom]:                             1.520

     GTH Potential information for                                       GTH-PBE

       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:                                  24
                             - Atoms:                                         24
                             - Shell sets:                                    24
                             - Shells:                                       150
                             - Primitive Cartesian functions:                132
                             - Cartesian basis functions:                    534
                             - Spherical basis functions:                    462

  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    0.000000    0.000000    0.000000     11.0000      63.5460
       2     2 Cu  29    0.000000    0.000000   17.006500     11.0000      63.5460
       3     3 Cu  29    1.471249    0.849426    5.668834     11.0000      63.5460
       4     4 Cu  29    1.471249    0.849426   22.675334     11.0000      63.5460
       5     5 Cu  29    0.000000    1.698852   11.337667     11.0000      63.5460
       6     6 Cu  29    0.000000    1.698852   28.344168     11.0000      63.5460
       7     7 Fe  26    0.000000    1.698852    2.834417     16.0000      55.8450
       8     8 Fe  26    0.000000    1.698852   19.840916     16.0000      55.8450
       9     9 Fe  26    0.000000    0.000000    8.503250     16.0000      55.8450
      10    10 Fe  26    0.000000    0.000000   25.509750     16.0000      55.8450
      11    11 Fe  26    1.471249    0.849426   14.172083     16.0000      55.8450
      12    12 Fe  26    1.471249    0.849426   31.178582     16.0000      55.8450
      13    13 O    8    0.000000    0.000000    1.854862      6.0000      15.9994
      14    14 O    8    0.000000    0.000000   18.861362      6.0000      15.9994
      15    15 O    8    1.471249    0.849426    7.523696      6.0000      15.9994
      16    16 O    8    1.471249    0.849426   24.530196      6.0000      15.9994
      17    17 O    8    0.000000    1.698852   13.192529      6.0000      15.9994
      18    18 O    8    0.000000    1.698852   30.199028      6.0000      15.9994
      19    19 O    8    1.471249    0.849426    3.813971      6.0000      15.9994
      20    20 O    8    1.471249    0.849426   20.820471      6.0000      15.9994
      21    21 O    8    0.000000    1.698852    9.482805      6.0000      15.9994
      22    22 O    8    0.000000    1.698852   26.489305      6.0000      15.9994
      23    23 O    8    0.000000    0.000000   15.151638      6.0000      15.9994
      24    24 O    8    0.000000    0.000000   32.158137      6.0000      15.9994




 SCF PARAMETERS         Density guess:                                   RESTART
                        --------------------------------------------------------
                        max_scf:                                             128
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        3.00E-05
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        added MOs                                       150  150
                        --------------------------------------------------------
                        Mixing method:                            BROYDEN_MIXING
                                                charge density mixing in g-space
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                     9 processors
 PW_GRID| Real space group dimensions                                     9    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    250.0
 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           -240     239                Points:         480
 PW_GRID| Volume element (a.u.^3)  0.2241E-02     Volume (a.u.^3)      1721.0929
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            85333.3       85360       85320
 PW_GRID|   G-Rays                                2133.3        2134        2133
 PW_GRID|   Real Space Points                    85333.3       96000       76800

 PW_GRID| Information for grid number                                          2
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     9 processors
 PW_GRID| Real space group dimensions                                     9    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3           -135     134                Points:         270
 PW_GRID| Volume element (a.u.^3)  0.1107E-01     Volume (a.u.^3)      1721.0929
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            17280.0       17352       17208
 PW_GRID|   G-Rays                                 720.0         723         717
 PW_GRID|   Real Space Points                    17280.0       19440       12960

 PW_GRID| Information for grid number                                          3
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     9 processors
 PW_GRID| Real space group dimensions                                     9    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       7                Points:          15
 PW_GRID|   Bounds   2             -7       7                Points:          15
 PW_GRID|   Bounds   3            -80      79                Points:         160
 PW_GRID| Volume element (a.u.^3)  0.4781E-01     Volume (a.u.^3)      1721.0929
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4000.0        4020        3930
 PW_GRID|   G-Rays                                 266.7         268         262
 PW_GRID|   Real Space Points                     4000.0        4800        2400

 PW_GRID| Information for grid number                                          4
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     9 processors
 PW_GRID| Real space group dimensions                                     9    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -4       3                Points:           8
 PW_GRID|   Bounds   2             -4       3                Points:           8
 PW_GRID|   Bounds   3            -45      44                Points:          90
 PW_GRID| Volume element (a.u.^3)  0.2988         Volume (a.u.^3)      1721.0929
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              640.0         688         608
 PW_GRID|   G-Rays                                  80.0          86          76
 PW_GRID|   Real Space Points                      640.0         720           0

 PW_GRID| Information for grid number                                          5
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     9 processors
 PW_GRID| Real space group dimensions                                     9    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      3.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       2                Points:           6
 PW_GRID|   Bounds   2             -3       2                Points:           6
 PW_GRID|   Bounds   3            -27      26                Points:          54
 PW_GRID| Volume element (a.u.^3)  0.8853         Volume (a.u.^3)      1721.0929
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         264         192
 PW_GRID|   G-Rays                                  36.0          44          32
 PW_GRID|   Real Space Points                      216.0         324           0

 PW_GRID| Information for grid number                                          6
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     9 processors
 PW_GRID| Real space group dimensions                                     9    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      1.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -2       1                Points:           4
 PW_GRID|   Bounds   2             -2       1                Points:           4
 PW_GRID|   Bounds   3            -15      14                Points:          30
 PW_GRID| Volume element (a.u.^3)   3.586         Volume (a.u.^3)      1721.0929
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               53.3          72          40
 PW_GRID|   G-Rays                                  13.3          18          10
 PW_GRID|   Real Space Points                       53.3         120           0

 PW_GRID| Information for grid number                                          7
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     9 processors
 PW_GRID| Real space group dimensions                                     9    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      0.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -1       0                Points:           2
 PW_GRID|   Bounds   2             -1       0                Points:           2
 PW_GRID|   Bounds   3             -9       8                Points:          18
 PW_GRID| Volume element (a.u.^3)   23.90         Volume (a.u.^3)      1721.0929
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                8.0          14           2
 PW_GRID|   G-Rays                                   4.0           7           1
 PW_GRID|   Real Space Points                        8.0          36           0

 PW_GRID| Information for grid number                                          8
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     9 processors
 PW_GRID| Real space group dimensions                                     9    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      0.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -1       0                Points:           2
 PW_GRID|   Bounds   2             -1       0                Points:           2
 PW_GRID|   Bounds   3             -4       4                Points:           9
 PW_GRID| Volume element (a.u.^3)   47.81         Volume (a.u.^3)      1721.0929
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                4.0          10           0
 PW_GRID|   G-Rays                                   2.0           5           0
 PW_GRID|   Real Space Points                        4.0          18           0

 PW_GRID| Information for grid number                                          9
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     9 processors
 PW_GRID| Real space group dimensions                                     9    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      0.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -1       0                Points:           2
 PW_GRID|   Bounds   2             -1       0                Points:           2
 PW_GRID|   Bounds   3             -3       2                Points:           6
 PW_GRID| Volume element (a.u.^3)   71.71         Volume (a.u.^3)      1721.0929
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                2.7           6           0
 PW_GRID|   G-Rays                                   1.3           3           0
 PW_GRID|   Real Space Points                        2.7          12           0

 PW_GRID| Information for grid number                                         10
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     9 processors
 PW_GRID| Real space group dimensions                                     9    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      0.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -1       0                Points:           2
 PW_GRID|   Bounds   2             -1       0                Points:           2
 PW_GRID|   Bounds   3             -2       1                Points:           4
 PW_GRID| Volume element (a.u.^3)   107.6         Volume (a.u.^3)      1721.0929
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                1.8           4           0
 PW_GRID|   G-Rays                                   0.9           2           0
 PW_GRID|   Real Space Points                        1.8           8           0

 PW_GRID| Information for grid number                                         11
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     9 processors
 PW_GRID| Real space group dimensions                                     9    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      0.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -1       0                Points:           2
 PW_GRID|   Bounds   2             -1       0                Points:           2
 PW_GRID|   Bounds   3             -1       0                Points:           2
 PW_GRID| Volume element (a.u.^3)   215.1         Volume (a.u.^3)      1721.0929
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                0.9           2           0
 PW_GRID|   G-Rays                                   0.4           1           0
 PW_GRID|   Real Space Points                        0.9           4           0

 PW_GRID| Information for grid number                                         12
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     9 processors
 PW_GRID| Real space group dimensions                                     9    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      0.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -1       0                Points:           2
 PW_GRID|   Bounds   2             -1       0                Points:           2
 PW_GRID|   Bounds   3             -1       0                Points:           2
 PW_GRID| Volume element (a.u.^3)   215.1         Volume (a.u.^3)      1721.0929
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                0.9           2           0
 PW_GRID|   G-Rays                                   0.4           1           0
 PW_GRID|   Real Space Points                        0.9           4           0

 PW_GRID| Information for grid number                                         13
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     9 processors
 PW_GRID| Real space group dimensions                                     9    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      0.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -1       0                Points:           2
 PW_GRID|   Bounds   2             -1       0                Points:           2
 PW_GRID|   Bounds   3             -1       0                Points:           2
 PW_GRID| Volume element (a.u.^3)   215.1         Volume (a.u.^3)      1721.0929
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                0.9           2           0
 PW_GRID|   G-Rays                                   0.4           1           0
 PW_GRID|   Real Space Points                        0.9           4           0

 PW_GRID| Information for grid number                                         14
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     9 processors
 PW_GRID| Real space group dimensions                                     9    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      0.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -1       0                Points:           2
 PW_GRID|   Bounds   2             -1       0                Points:           2
 PW_GRID|   Bounds   3             -1       0                Points:           2
 PW_GRID| Volume element (a.u.^3)   215.1         Volume (a.u.^3)      1721.0929
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                0.9           2           0
 PW_GRID|   G-Rays                                   0.4           1           0
 PW_GRID|   Real Space Points                        0.9           4           0

 PW_GRID| Information for grid number                                         15
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     9 processors
 PW_GRID| Real space group dimensions                                     9    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      0.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -1       0                Points:           2
 PW_GRID|   Bounds   2             -1       0                Points:           2
 PW_GRID|   Bounds   3             -1       0                Points:           2
 PW_GRID| Volume element (a.u.^3)   215.1         Volume (a.u.^3)      1721.0929
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                0.9           2           0
 PW_GRID|   G-Rays                                   0.4           1           0
 PW_GRID|   Real Space Points                        0.9           4           0

 PW_GRID| Information for grid number                                         16
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     9 processors
 PW_GRID| Real space group dimensions                                     9    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      0.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -1       0                Points:           2
 PW_GRID|   Bounds   2             -1       0                Points:           2
 PW_GRID|   Bounds   3             -1       0                Points:           2
 PW_GRID| Volume element (a.u.^3)   215.1         Volume (a.u.^3)      1721.0929
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                0.9           2           0
 PW_GRID|   G-Rays                                   0.4           1           0
 PW_GRID|   Real Space Points                        0.9           4           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -20      19                Points:          40
 RS_GRID|   Bounds   2            -20      19                Points:          40
 RS_GRID|   Bounds   3           -240     239                Points:         480
 RS_GRID| Real space distribution over                                  9 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         53
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 159.3         160         159

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3           -135     134                Points:         270
 RS_GRID| Real space distribution over                                  9 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         44
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 118.0         118         118

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1             -7       7                Points:          15
 RS_GRID|   Bounds   2             -7       7                Points:          15
 RS_GRID|   Bounds   3            -80      79                Points:         160
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1             -4       3                Points:           8
 RS_GRID|   Bounds   2             -4       3                Points:           8
 RS_GRID|   Bounds   3            -45      44                Points:          90
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          5
 RS_GRID|   Bounds   1             -3       2                Points:           6
 RS_GRID|   Bounds   2             -3       2                Points:           6
 RS_GRID|   Bounds   3            -27      26                Points:          54
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          6
 RS_GRID|   Bounds   1             -2       1                Points:           4
 RS_GRID|   Bounds   2             -2       1                Points:           4
 RS_GRID|   Bounds   3            -15      14                Points:          30
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          7
 RS_GRID|   Bounds   1             -1       0                Points:           2
 RS_GRID|   Bounds   2             -1       0                Points:           2
 RS_GRID|   Bounds   3             -9       8                Points:          18
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          8
 RS_GRID|   Bounds   1             -1       0                Points:           2
 RS_GRID|   Bounds   2             -1       0                Points:           2
 RS_GRID|   Bounds   3             -4       4                Points:           9
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          9
 RS_GRID|   Bounds   1             -1       0                Points:           2
 RS_GRID|   Bounds   2             -1       0                Points:           2
 RS_GRID|   Bounds   3             -3       2                Points:           6
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         10
 RS_GRID|   Bounds   1             -1       0                Points:           2
 RS_GRID|   Bounds   2             -1       0                Points:           2
 RS_GRID|   Bounds   3             -2       1                Points:           4
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         11
 RS_GRID|   Bounds   1             -1       0                Points:           2
 RS_GRID|   Bounds   2             -1       0                Points:           2
 RS_GRID|   Bounds   3             -1       0                Points:           2
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         12
 RS_GRID|   Bounds   1             -1       0                Points:           2
 RS_GRID|   Bounds   2             -1       0                Points:           2
 RS_GRID|   Bounds   3             -1       0                Points:           2
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         13
 RS_GRID|   Bounds   1             -1       0                Points:           2
 RS_GRID|   Bounds   2             -1       0                Points:           2
 RS_GRID|   Bounds   3             -1       0                Points:           2
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         14
 RS_GRID|   Bounds   1             -1       0                Points:           2
 RS_GRID|   Bounds   2             -1       0                Points:           2
 RS_GRID|   Bounds   3             -1       0                Points:           2
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         15
 RS_GRID|   Bounds   1             -1       0                Points:           2
 RS_GRID|   Bounds   2             -1       0                Points:           2
 RS_GRID|   Bounds   3             -1       0                Points:           2
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         16
 RS_GRID|   Bounds   1             -1       0                Points:           2
 RS_GRID|   Bounds   2             -1       0                Points:           2
 RS_GRID|   Bounds   3             -1       0                Points:           2
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                  YES
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING GEOMETRY OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 Extrapolation method: initial_guess

 *** WARNING in qs_initial_guess.F:309 :: User requested to restart the    ***
 *** wavefunction from the file named: CuFeO2_geo_opt-RESTART.wfn. This    ***
 *** file does not exist. Please check the existence of the file or change ***
 *** properly the value of the keyword WFN_RESTART_FILE_NAME. Calculation  ***
 *** continues using ATOMIC GUESS.                                         ***


 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Cu_up_x

 Electronic structure
    Total number of core electrons                                         18.00
    Total number of valence electrons                                      11.00
    Total number of electrons                                              29.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00  1.00  1.00] 0.51
    P   [  3.00  3.00]
    D      5.00
    Beta Electrons
    S   [  1.00  1.00  1.00] 0.49
    P   [  3.00  3.00]
    D      5.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         9.98879                     -20.846506096180
                          2         1.34877                     -47.028708523326
                          3        0.575397                     -47.655385439300
                          4        0.626200                     -47.652699387811
                          5        0.636685                     -47.650772219565
                          6        0.641587                     -47.649977783802
                          7        0.570408                     -47.660685263435
                          8        0.124562                     -47.689446122929
                          9        0.207060E-01                 -47.690597089516
                         10        0.105778E-01                 -47.690618494073
                         11        0.740592E-02                 -47.690622111231
                         12        0.247534E-02                 -47.690624936508
                         13        0.791792E-03                 -47.690625231022
                         14        0.755979E-03                 -47.690625264764
                         15        0.714213E-03                 -47.690625295730
                         16        0.702792E-03                 -47.690625308649
                         17        0.100353E-02                 -47.690625296699
                         18        0.842806E-03                 -47.690625319122
                         19        0.829475E-03                 -47.690625320482
                         20        0.630082E-03                 -47.690625337751
                         21        0.422167E-03                 -47.690625360870
                         22        0.552995E-03                 -47.690625358937
                         23        0.502033E-03                 -47.690625361164
                         24        0.501293E-03                 -47.690625361294
                         25        0.492362E-03                 -47.690625361860
                         26        0.336268E-03                 -47.690625369459
                         27        0.270896E-03                 -47.690625376271
                         28        0.289169E-03                 -47.690625376016
                         29        0.286334E-03                 -47.690625376068
                         30        0.285299E-03                 -47.690625376093
                         31        0.284701E-03                 -47.690625376111
                         32        0.295382E-03                 -47.690625377315
                         33        0.158167E-03                 -47.690625380887
                         34        0.158824E-03                 -47.690625380873
                         35        0.159073E-03                 -47.690625380868
                         36        0.159358E-03                 -47.690625380862
                         37        0.160845E-03                 -47.690625380832
                         38        0.167719E-03                 -47.690625381173
                         39        0.881866E-04                 -47.690625382352
                         40        0.882363E-04                 -47.690625382352
                         41        0.882516E-04                 -47.690625382353
                         42        0.881966E-04                 -47.690625382354
                         43        0.874458E-04                 -47.690625382362
                         44        0.921504E-04                 -47.690625382463
                         45        0.495230E-04                 -47.690625382810
                         46        0.495096E-04                 -47.690625382810
                         47        0.495069E-04                 -47.690625382810
                         48        0.495417E-04                 -47.690625382810
                         49        0.502002E-04                 -47.690625382806
                         50        0.522934E-04                 -47.690625382839
 No convergence within maximum number of iterations 

 Energy components [Hartree]           Total Energy ::          -47.690625382839
                                        Band Energy ::           -1.733842972391
                                     Kinetic Energy ::           70.782002222378
                                   Potential Energy ::         -118.472627605217
                                      Virial (-V/T) ::            1.673767679431
                                        Core Energy ::          -88.493674595149
                                          XC Energy ::           -7.514073868594
                                     Coulomb Energy ::           48.317123080904
                       Total Pseudopotential Energy ::         -159.367433435585
                       Local Pseudopotential Energy ::         -110.592739970697
                    Nonlocal Pseudopotential Energy ::          -48.774693464888
                                        Confinement ::            0.917566180575

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          0.507      -0.138419     -3.766582
                       1     beta  0          0.493      -0.137990     -3.754887

                       1    alpha  2          5.000      -0.159603     -4.343008
                       1     beta  2          5.000      -0.159525     -4.340883


 Total Electron Density at R=0:                                         0.000061

 Guess for atomic kind: Cu_up_y

 Electronic structure
    Total number of core electrons                                         18.00
    Total number of valence electrons                                      11.00
    Total number of electrons                                              29.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00  1.00  1.00] 0.51
    P   [  3.00  3.00]
    D      5.00
    Beta Electrons
    S   [  1.00  1.00  1.00] 0.49
    P   [  3.00  3.00]
    D      5.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         9.98879                     -20.846506096180
                          2         1.34877                     -47.028708523326
                          3        0.575397                     -47.655385439300
                          4        0.626200                     -47.652699387811
                          5        0.636685                     -47.650772219565
                          6        0.641587                     -47.649977783802
                          7        0.570408                     -47.660685263435
                          8        0.124562                     -47.689446122929
                          9        0.207060E-01                 -47.690597089516
                         10        0.105778E-01                 -47.690618494073
                         11        0.740592E-02                 -47.690622111231
                         12        0.247534E-02                 -47.690624936508
                         13        0.791792E-03                 -47.690625231022
                         14        0.755979E-03                 -47.690625264764
                         15        0.714213E-03                 -47.690625295730
                         16        0.702792E-03                 -47.690625308649
                         17        0.100353E-02                 -47.690625296699
                         18        0.842806E-03                 -47.690625319122
                         19        0.829475E-03                 -47.690625320482
                         20        0.630082E-03                 -47.690625337751
                         21        0.422167E-03                 -47.690625360870
                         22        0.552995E-03                 -47.690625358937
                         23        0.502033E-03                 -47.690625361164
                         24        0.501293E-03                 -47.690625361294
                         25        0.492362E-03                 -47.690625361860
                         26        0.336268E-03                 -47.690625369459
                         27        0.270896E-03                 -47.690625376271
                         28        0.289169E-03                 -47.690625376016
                         29        0.286334E-03                 -47.690625376068
                         30        0.285299E-03                 -47.690625376093
                         31        0.284701E-03                 -47.690625376111
                         32        0.295382E-03                 -47.690625377315
                         33        0.158167E-03                 -47.690625380887
                         34        0.158824E-03                 -47.690625380873
                         35        0.159073E-03                 -47.690625380868
                         36        0.159358E-03                 -47.690625380862
                         37        0.160845E-03                 -47.690625380832
                         38        0.167719E-03                 -47.690625381173
                         39        0.881866E-04                 -47.690625382352
                         40        0.882363E-04                 -47.690625382352
                         41        0.882516E-04                 -47.690625382353
                         42        0.881966E-04                 -47.690625382354
                         43        0.874458E-04                 -47.690625382362
                         44        0.921504E-04                 -47.690625382463
                         45        0.495230E-04                 -47.690625382810
                         46        0.495096E-04                 -47.690625382810
                         47        0.495069E-04                 -47.690625382810
                         48        0.495417E-04                 -47.690625382810
                         49        0.502002E-04                 -47.690625382806
                         50        0.522934E-04                 -47.690625382839
 No convergence within maximum number of iterations 

 Energy components [Hartree]           Total Energy ::          -47.690625382839
                                        Band Energy ::           -1.733842972391
                                     Kinetic Energy ::           70.782002222378
                                   Potential Energy ::         -118.472627605217
                                      Virial (-V/T) ::            1.673767679431
                                        Core Energy ::          -88.493674595149
                                          XC Energy ::           -7.514073868594
                                     Coulomb Energy ::           48.317123080904
                       Total Pseudopotential Energy ::         -159.367433435585
                       Local Pseudopotential Energy ::         -110.592739970697
                    Nonlocal Pseudopotential Energy ::          -48.774693464888
                                        Confinement ::            0.917566180575

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          0.507      -0.138419     -3.766582
                       1     beta  0          0.493      -0.137990     -3.754887

                       1    alpha  2          5.000      -0.159603     -4.343008
                       1     beta  2          5.000      -0.159525     -4.340883


 Total Electron Density at R=0:                                         0.000061

 Guess for atomic kind: Cu_up_z

 Electronic structure
    Total number of core electrons                                         18.00
    Total number of valence electrons                                      11.00
    Total number of electrons                                              29.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00  1.00  1.00] 0.51
    P   [  3.00  3.00]
    D      5.00
    Beta Electrons
    S   [  1.00  1.00  1.00] 0.49
    P   [  3.00  3.00]
    D      5.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         9.98879                     -20.846506096180
                          2         1.34877                     -47.028708523326
                          3        0.575397                     -47.655385439300
                          4        0.626200                     -47.652699387811
                          5        0.636685                     -47.650772219565
                          6        0.641587                     -47.649977783802
                          7        0.570408                     -47.660685263435
                          8        0.124562                     -47.689446122929
                          9        0.207060E-01                 -47.690597089516
                         10        0.105778E-01                 -47.690618494073
                         11        0.740592E-02                 -47.690622111231
                         12        0.247534E-02                 -47.690624936508
                         13        0.791792E-03                 -47.690625231022
                         14        0.755979E-03                 -47.690625264764
                         15        0.714213E-03                 -47.690625295730
                         16        0.702792E-03                 -47.690625308649
                         17        0.100353E-02                 -47.690625296699
                         18        0.842806E-03                 -47.690625319122
                         19        0.829475E-03                 -47.690625320482
                         20        0.630082E-03                 -47.690625337751
                         21        0.422167E-03                 -47.690625360870
                         22        0.552995E-03                 -47.690625358937
                         23        0.502033E-03                 -47.690625361164
                         24        0.501293E-03                 -47.690625361294
                         25        0.492362E-03                 -47.690625361860
                         26        0.336268E-03                 -47.690625369459
                         27        0.270896E-03                 -47.690625376271
                         28        0.289169E-03                 -47.690625376016
                         29        0.286334E-03                 -47.690625376068
                         30        0.285299E-03                 -47.690625376093
                         31        0.284701E-03                 -47.690625376111
                         32        0.295382E-03                 -47.690625377315
                         33        0.158167E-03                 -47.690625380887
                         34        0.158824E-03                 -47.690625380873
                         35        0.159073E-03                 -47.690625380868
                         36        0.159358E-03                 -47.690625380862
                         37        0.160845E-03                 -47.690625380832
                         38        0.167719E-03                 -47.690625381173
                         39        0.881866E-04                 -47.690625382352
                         40        0.882363E-04                 -47.690625382352
                         41        0.882516E-04                 -47.690625382353
                         42        0.881966E-04                 -47.690625382354
                         43        0.874458E-04                 -47.690625382362
                         44        0.921504E-04                 -47.690625382463
                         45        0.495230E-04                 -47.690625382810
                         46        0.495096E-04                 -47.690625382810
                         47        0.495069E-04                 -47.690625382810
                         48        0.495417E-04                 -47.690625382810
                         49        0.502002E-04                 -47.690625382806
                         50        0.522934E-04                 -47.690625382839
 No convergence within maximum number of iterations 

 Energy components [Hartree]           Total Energy ::          -47.690625382839
                                        Band Energy ::           -1.733842972391
                                     Kinetic Energy ::           70.782002222378
                                   Potential Energy ::         -118.472627605217
                                      Virial (-V/T) ::            1.673767679431
                                        Core Energy ::          -88.493674595149
                                          XC Energy ::           -7.514073868594
                                     Coulomb Energy ::           48.317123080904
                       Total Pseudopotential Energy ::         -159.367433435585
                       Local Pseudopotential Energy ::         -110.592739970697
                    Nonlocal Pseudopotential Energy ::          -48.774693464888
                                        Confinement ::            0.917566180575

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          0.507      -0.138419     -3.766582
                       1     beta  0          0.493      -0.137990     -3.754887

                       1    alpha  2          5.000      -0.159603     -4.343008
                       1     beta  2          5.000      -0.159525     -4.340883


 Total Electron Density at R=0:                                         0.000061

 Guess for atomic kind: Cu_down_a

 Electronic structure
    Total number of core electrons                                         18.00
    Total number of valence electrons                                      11.00
    Total number of electrons                                              29.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00  1.00  1.00] 0.49
    P   [  3.00  3.00]
    D      5.00
    Beta Electrons
    S   [  1.00  1.00  1.00] 0.51
    P   [  3.00  3.00]
    D      5.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         9.98879                     -20.846506096180
                          2         1.34877                     -47.028708523326
                          3        0.575397                     -47.655385439300
                          4        0.626200                     -47.652699387811
                          5        0.636685                     -47.650772219565
                          6        0.641587                     -47.649977783802
                          7        0.570408                     -47.660685263435
                          8        0.124562                     -47.689446122929
                          9        0.207060E-01                 -47.690597089516
                         10        0.105778E-01                 -47.690618494073
                         11        0.740592E-02                 -47.690622111231
                         12        0.247534E-02                 -47.690624936508
                         13        0.791792E-03                 -47.690625231022
                         14        0.755979E-03                 -47.690625264764
                         15        0.714213E-03                 -47.690625295730
                         16        0.702792E-03                 -47.690625308649
                         17        0.100353E-02                 -47.690625296699
                         18        0.842806E-03                 -47.690625319122
                         19        0.829475E-03                 -47.690625320482
                         20        0.630082E-03                 -47.690625337751
                         21        0.422167E-03                 -47.690625360870
                         22        0.552995E-03                 -47.690625358937
                         23        0.502033E-03                 -47.690625361164
                         24        0.501293E-03                 -47.690625361294
                         25        0.492362E-03                 -47.690625361860
                         26        0.336268E-03                 -47.690625369459
                         27        0.270896E-03                 -47.690625376271
                         28        0.289169E-03                 -47.690625376016
                         29        0.286334E-03                 -47.690625376068
                         30        0.285299E-03                 -47.690625376093
                         31        0.284701E-03                 -47.690625376111
                         32        0.295382E-03                 -47.690625377315
                         33        0.158167E-03                 -47.690625380887
                         34        0.158824E-03                 -47.690625380873
                         35        0.159073E-03                 -47.690625380868
                         36        0.159358E-03                 -47.690625380862
                         37        0.160845E-03                 -47.690625380832
                         38        0.167719E-03                 -47.690625381173
                         39        0.881866E-04                 -47.690625382352
                         40        0.882363E-04                 -47.690625382352
                         41        0.882516E-04                 -47.690625382353
                         42        0.881966E-04                 -47.690625382354
                         43        0.874458E-04                 -47.690625382362
                         44        0.921504E-04                 -47.690625382463
                         45        0.495230E-04                 -47.690625382810
                         46        0.495096E-04                 -47.690625382810
                         47        0.495069E-04                 -47.690625382810
                         48        0.495417E-04                 -47.690625382810
                         49        0.502002E-04                 -47.690625382806
                         50        0.522934E-04                 -47.690625382839
 No convergence within maximum number of iterations 

 Energy components [Hartree]           Total Energy ::          -47.690625382839
                                        Band Energy ::           -1.733842972391
                                     Kinetic Energy ::           70.782002222378
                                   Potential Energy ::         -118.472627605217
                                      Virial (-V/T) ::            1.673767679431
                                        Core Energy ::          -88.493674595149
                                          XC Energy ::           -7.514073868594
                                     Coulomb Energy ::           48.317123080904
                       Total Pseudopotential Energy ::         -159.367433435585
                       Local Pseudopotential Energy ::         -110.592739970697
                    Nonlocal Pseudopotential Energy ::          -48.774693464888
                                        Confinement ::            0.917566180575

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          0.493      -0.137990     -3.754887
                       1     beta  0          0.507      -0.138419     -3.766582

                       1    alpha  2          5.000      -0.159525     -4.340883
                       1     beta  2          5.000      -0.159603     -4.343008


 Total Electron Density at R=0:                                         0.000061

 Guess for atomic kind: Cu_down_b

 Electronic structure
    Total number of core electrons                                         18.00
    Total number of valence electrons                                      11.00
    Total number of electrons                                              29.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00  1.00  1.00] 0.49
    P   [  3.00  3.00]
    D      5.00
    Beta Electrons
    S   [  1.00  1.00  1.00] 0.51
    P   [  3.00  3.00]
    D      5.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         9.98879                     -20.846506096180
                          2         1.34877                     -47.028708523326
                          3        0.575397                     -47.655385439300
                          4        0.626200                     -47.652699387811
                          5        0.636685                     -47.650772219565
                          6        0.641587                     -47.649977783802
                          7        0.570408                     -47.660685263435
                          8        0.124562                     -47.689446122929
                          9        0.207060E-01                 -47.690597089516
                         10        0.105778E-01                 -47.690618494073
                         11        0.740592E-02                 -47.690622111231
                         12        0.247534E-02                 -47.690624936508
                         13        0.791792E-03                 -47.690625231022
                         14        0.755979E-03                 -47.690625264764
                         15        0.714213E-03                 -47.690625295730
                         16        0.702792E-03                 -47.690625308649
                         17        0.100353E-02                 -47.690625296699
                         18        0.842806E-03                 -47.690625319122
                         19        0.829475E-03                 -47.690625320482
                         20        0.630082E-03                 -47.690625337751
                         21        0.422167E-03                 -47.690625360870
                         22        0.552995E-03                 -47.690625358937
                         23        0.502033E-03                 -47.690625361164
                         24        0.501293E-03                 -47.690625361294
                         25        0.492362E-03                 -47.690625361860
                         26        0.336268E-03                 -47.690625369459
                         27        0.270896E-03                 -47.690625376271
                         28        0.289169E-03                 -47.690625376016
                         29        0.286334E-03                 -47.690625376068
                         30        0.285299E-03                 -47.690625376093
                         31        0.284701E-03                 -47.690625376111
                         32        0.295382E-03                 -47.690625377315
                         33        0.158167E-03                 -47.690625380887
                         34        0.158824E-03                 -47.690625380873
                         35        0.159073E-03                 -47.690625380868
                         36        0.159358E-03                 -47.690625380862
                         37        0.160845E-03                 -47.690625380832
                         38        0.167719E-03                 -47.690625381173
                         39        0.881866E-04                 -47.690625382352
                         40        0.882363E-04                 -47.690625382352
                         41        0.882516E-04                 -47.690625382353
                         42        0.881966E-04                 -47.690625382354
                         43        0.874458E-04                 -47.690625382362
                         44        0.921504E-04                 -47.690625382463
                         45        0.495230E-04                 -47.690625382810
                         46        0.495096E-04                 -47.690625382810
                         47        0.495069E-04                 -47.690625382810
                         48        0.495417E-04                 -47.690625382810
                         49        0.502002E-04                 -47.690625382806
                         50        0.522934E-04                 -47.690625382839
 No convergence within maximum number of iterations 

 Energy components [Hartree]           Total Energy ::          -47.690625382839
                                        Band Energy ::           -1.733842972391
                                     Kinetic Energy ::           70.782002222378
                                   Potential Energy ::         -118.472627605217
                                      Virial (-V/T) ::            1.673767679431
                                        Core Energy ::          -88.493674595149
                                          XC Energy ::           -7.514073868594
                                     Coulomb Energy ::           48.317123080904
                       Total Pseudopotential Energy ::         -159.367433435585
                       Local Pseudopotential Energy ::         -110.592739970697
                    Nonlocal Pseudopotential Energy ::          -48.774693464888
                                        Confinement ::            0.917566180575

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          0.493      -0.137990     -3.754887
                       1     beta  0          0.507      -0.138419     -3.766582

                       1    alpha  2          5.000      -0.159525     -4.340883
                       1     beta  2          5.000      -0.159603     -4.343008


 Total Electron Density at R=0:                                         0.000061

 Guess for atomic kind: Cu_down_c

 Electronic structure
    Total number of core electrons                                         18.00
    Total number of valence electrons                                      11.00
    Total number of electrons                                              29.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00  1.00  1.00] 0.49
    P   [  3.00  3.00]
    D      5.00
    Beta Electrons
    S   [  1.00  1.00  1.00] 0.51
    P   [  3.00  3.00]
    D      5.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         9.98879                     -20.846506096180
                          2         1.34877                     -47.028708523326
                          3        0.575397                     -47.655385439300
                          4        0.626200                     -47.652699387811
                          5        0.636685                     -47.650772219565
                          6        0.641587                     -47.649977783802
                          7        0.570408                     -47.660685263435
                          8        0.124562                     -47.689446122929
                          9        0.207060E-01                 -47.690597089516
                         10        0.105778E-01                 -47.690618494073
                         11        0.740592E-02                 -47.690622111231
                         12        0.247534E-02                 -47.690624936508
                         13        0.791792E-03                 -47.690625231022
                         14        0.755979E-03                 -47.690625264764
                         15        0.714213E-03                 -47.690625295730
                         16        0.702792E-03                 -47.690625308649
                         17        0.100353E-02                 -47.690625296699
                         18        0.842806E-03                 -47.690625319122
                         19        0.829475E-03                 -47.690625320482
                         20        0.630082E-03                 -47.690625337751
                         21        0.422167E-03                 -47.690625360870
                         22        0.552995E-03                 -47.690625358937
                         23        0.502033E-03                 -47.690625361164
                         24        0.501293E-03                 -47.690625361294
                         25        0.492362E-03                 -47.690625361860
                         26        0.336268E-03                 -47.690625369459
                         27        0.270896E-03                 -47.690625376271
                         28        0.289169E-03                 -47.690625376016
                         29        0.286334E-03                 -47.690625376068
                         30        0.285299E-03                 -47.690625376093
                         31        0.284701E-03                 -47.690625376111
                         32        0.295382E-03                 -47.690625377315
                         33        0.158167E-03                 -47.690625380887
                         34        0.158824E-03                 -47.690625380873
                         35        0.159073E-03                 -47.690625380868
                         36        0.159358E-03                 -47.690625380862
                         37        0.160845E-03                 -47.690625380832
                         38        0.167719E-03                 -47.690625381173
                         39        0.881866E-04                 -47.690625382352
                         40        0.882363E-04                 -47.690625382352
                         41        0.882516E-04                 -47.690625382353
                         42        0.881966E-04                 -47.690625382354
                         43        0.874458E-04                 -47.690625382362
                         44        0.921504E-04                 -47.690625382463
                         45        0.495230E-04                 -47.690625382810
                         46        0.495096E-04                 -47.690625382810
                         47        0.495069E-04                 -47.690625382810
                         48        0.495417E-04                 -47.690625382810
                         49        0.502002E-04                 -47.690625382806
                         50        0.522934E-04                 -47.690625382839
 No convergence within maximum number of iterations 

 Energy components [Hartree]           Total Energy ::          -47.690625382839
                                        Band Energy ::           -1.733842972391
                                     Kinetic Energy ::           70.782002222378
                                   Potential Energy ::         -118.472627605217
                                      Virial (-V/T) ::            1.673767679431
                                        Core Energy ::          -88.493674595149
                                          XC Energy ::           -7.514073868594
                                     Coulomb Energy ::           48.317123080904
                       Total Pseudopotential Energy ::         -159.367433435585
                       Local Pseudopotential Energy ::         -110.592739970697
                    Nonlocal Pseudopotential Energy ::          -48.774693464888
                                        Confinement ::            0.917566180575

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          0.493      -0.137990     -3.754887
                       1     beta  0          0.507      -0.138419     -3.766582

                       1    alpha  2          5.000      -0.159525     -4.340883
                       1     beta  2          5.000      -0.159603     -4.343008


 Total Electron Density at R=0:                                         0.000061

 Guess for atomic kind: Fe_up_x

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                      16.00
    Total number of electrons                                              26.00
    Multiplicity                                                         quintet
    Alpha Electrons
    S   [  1.00  1.00] 1.00  1.00
    P   [  3.00] 3.00
    D      5.00
    Beta Electrons
    S   [  1.00  1.00] 1.00  1.00
    P   [  3.00] 3.00
    D      0.85


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         2.68859                    -120.316732122933
                          2         12.2283                    -116.547134814515
                          3         2.06648                    -122.815126434521
                          4        0.424167                    -122.944648703787
                          5        0.147918                    -122.954727265385
                          6        0.160774                    -122.954273216450
                          7        0.124330                    -122.955845171776
                          8        0.121499                    -122.956015130630
                          9        0.161544                    -122.954418927441
                         10        0.306189                    -122.945483165637
                         11        0.119084                    -122.958155818141
                         12        0.108904                    -122.958206066915
                         13        0.107482                    -122.958221435797
                         14        0.113793                    -122.958167991626
                         15        0.152026                    -122.957753443788
                         16        0.684223E-01                -122.958504655003
                         17        0.219217E-01                -122.958697794862
                         18        0.217032E-01                -122.958698724072
                         19        0.216257E-01                -122.958699288015
                         20        0.217023E-01                -122.958698839624
                         21        0.217745E-01                -122.958698369316
                         22        0.116002E-01                -122.958766161174
                         23        0.159006E-01                -122.958771309878
                         24        0.158739E-01                -122.958771333814
                         25        0.158559E-01                -122.958771353915
                         26        0.158524E-01                -122.958771360175
                         27        0.158056E-01                -122.958771423415
                         28        0.289115E-02                -122.958781795815
                         29        0.315146E-02                -122.958781863166
                         30        0.315164E-02                -122.958781862673
                         31        0.315072E-02                -122.958781863448
                         32        0.315003E-02                -122.958781864078
                         33        0.311708E-02                -122.958781896014
                         34        0.228880E-02                -122.958783397776
                         35        0.230973E-02                -122.958783397762
                         36        0.230989E-02                -122.958783397718
                         37        0.230999E-02                -122.958783397694
                         38        0.231020E-02                -122.958783397649
                         39        0.206162E-02                -122.958783442660
                         40        0.458740E-03                -122.958783621228
                         41        0.458834E-03                -122.958783621223
                         42        0.458888E-03                -122.958783621220
                         43        0.458914E-03                -122.958783621216
                         44        0.458846E-03                -122.958783621207
                         45        0.435731E-03                -122.958783650982
                         46        0.337032E-03                -122.958783653795
                         47        0.337054E-03                -122.958783653798
                         48        0.336996E-03                -122.958783653802
                         49        0.336887E-03                -122.958783653806
                         50        0.341323E-03                -122.958783653683
 No convergence within maximum number of iterations 

 Energy components [Hartree]           Total Energy ::         -122.958783653683
                                        Band Energy ::          -22.753772115760
                                     Kinetic Energy ::           66.774279908768
                                   Potential Energy ::         -189.733063562451
                                      Virial (-V/T) ::            2.841409354345
                                        Core Energy ::         -214.453359444463
                                          XC Energy ::          -12.735888467516
                                     Coulomb Energy ::          104.230464258296
                       Total Pseudopotential Energy ::         -281.329766012938
                       Local Pseudopotential Energy ::         -258.372860204779
                    Nonlocal Pseudopotential Energy ::          -22.956905808159
                                        Confinement ::            1.021266597077

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -3.630930    -98.802617
                       2    alpha  0          1.000      -0.213157     -5.800308
                       1     beta  0          1.000      -3.447119    -93.800889
                       2     beta  0          1.000      -0.179653     -4.888620

                       1    alpha  1          3.000      -2.296804    -62.499211
                       1     beta  1          3.000      -2.118697    -57.652688

                       1    alpha  2          5.000      -0.369855    -10.064263
                       1     beta  2          0.852      -0.219770     -5.980250


 Total Electron Density at R=0:                                         0.010459

 Guess for atomic kind: Fe_up_y

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                      16.00
    Total number of electrons                                              26.00
    Multiplicity                                                         quintet
    Alpha Electrons
    S   [  1.00  1.00] 1.00  1.00
    P   [  3.00] 3.00
    D      5.00
    Beta Electrons
    S   [  1.00  1.00] 1.00  1.00
    P   [  3.00] 3.00
    D      0.85


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         2.68859                    -120.316732122933
                          2         12.2283                    -116.547134814515
                          3         2.06648                    -122.815126434521
                          4        0.424167                    -122.944648703787
                          5        0.147918                    -122.954727265385
                          6        0.160774                    -122.954273216450
                          7        0.124330                    -122.955845171776
                          8        0.121499                    -122.956015130630
                          9        0.161544                    -122.954418927441
                         10        0.306189                    -122.945483165637
                         11        0.119084                    -122.958155818141
                         12        0.108904                    -122.958206066915
                         13        0.107482                    -122.958221435797
                         14        0.113793                    -122.958167991626
                         15        0.152026                    -122.957753443788
                         16        0.684223E-01                -122.958504655003
                         17        0.219217E-01                -122.958697794862
                         18        0.217032E-01                -122.958698724072
                         19        0.216257E-01                -122.958699288015
                         20        0.217023E-01                -122.958698839624
                         21        0.217745E-01                -122.958698369316
                         22        0.116002E-01                -122.958766161174
                         23        0.159006E-01                -122.958771309878
                         24        0.158739E-01                -122.958771333814
                         25        0.158559E-01                -122.958771353915
                         26        0.158524E-01                -122.958771360175
                         27        0.158056E-01                -122.958771423415
                         28        0.289115E-02                -122.958781795815
                         29        0.315146E-02                -122.958781863166
                         30        0.315164E-02                -122.958781862673
                         31        0.315072E-02                -122.958781863448
                         32        0.315003E-02                -122.958781864078
                         33        0.311708E-02                -122.958781896014
                         34        0.228880E-02                -122.958783397776
                         35        0.230973E-02                -122.958783397762
                         36        0.230989E-02                -122.958783397718
                         37        0.230999E-02                -122.958783397694
                         38        0.231020E-02                -122.958783397649
                         39        0.206162E-02                -122.958783442660
                         40        0.458740E-03                -122.958783621228
                         41        0.458834E-03                -122.958783621223
                         42        0.458888E-03                -122.958783621220
                         43        0.458914E-03                -122.958783621216
                         44        0.458846E-03                -122.958783621207
                         45        0.435731E-03                -122.958783650982
                         46        0.337032E-03                -122.958783653795
                         47        0.337054E-03                -122.958783653798
                         48        0.336996E-03                -122.958783653802
                         49        0.336887E-03                -122.958783653806
                         50        0.341323E-03                -122.958783653683
 No convergence within maximum number of iterations 

 Energy components [Hartree]           Total Energy ::         -122.958783653683
                                        Band Energy ::          -22.753772115760
                                     Kinetic Energy ::           66.774279908768
                                   Potential Energy ::         -189.733063562451
                                      Virial (-V/T) ::            2.841409354345
                                        Core Energy ::         -214.453359444463
                                          XC Energy ::          -12.735888467516
                                     Coulomb Energy ::          104.230464258296
                       Total Pseudopotential Energy ::         -281.329766012938
                       Local Pseudopotential Energy ::         -258.372860204779
                    Nonlocal Pseudopotential Energy ::          -22.956905808159
                                        Confinement ::            1.021266597077

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -3.630930    -98.802617
                       2    alpha  0          1.000      -0.213157     -5.800308
                       1     beta  0          1.000      -3.447119    -93.800889
                       2     beta  0          1.000      -0.179653     -4.888620

                       1    alpha  1          3.000      -2.296804    -62.499211
                       1     beta  1          3.000      -2.118697    -57.652688

                       1    alpha  2          5.000      -0.369855    -10.064263
                       1     beta  2          0.852      -0.219770     -5.980250


 Total Electron Density at R=0:                                         0.010459

 Guess for atomic kind: Fe_up_z

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                      16.00
    Total number of electrons                                              26.00
    Multiplicity                                                         quintet
    Alpha Electrons
    S   [  1.00  1.00] 1.00  1.00
    P   [  3.00] 3.00
    D      5.00
    Beta Electrons
    S   [  1.00  1.00] 1.00  1.00
    P   [  3.00] 3.00
    D      0.85


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         2.68859                    -120.316732122933
                          2         12.2283                    -116.547134814515
                          3         2.06648                    -122.815126434521
                          4        0.424167                    -122.944648703787
                          5        0.147918                    -122.954727265385
                          6        0.160774                    -122.954273216450
                          7        0.124330                    -122.955845171776
                          8        0.121499                    -122.956015130630
                          9        0.161544                    -122.954418927441
                         10        0.306189                    -122.945483165637
                         11        0.119084                    -122.958155818141
                         12        0.108904                    -122.958206066915
                         13        0.107482                    -122.958221435797
                         14        0.113793                    -122.958167991626
                         15        0.152026                    -122.957753443788
                         16        0.684223E-01                -122.958504655003
                         17        0.219217E-01                -122.958697794862
                         18        0.217032E-01                -122.958698724072
                         19        0.216257E-01                -122.958699288015
                         20        0.217023E-01                -122.958698839624
                         21        0.217745E-01                -122.958698369316
                         22        0.116002E-01                -122.958766161174
                         23        0.159006E-01                -122.958771309878
                         24        0.158739E-01                -122.958771333814
                         25        0.158559E-01                -122.958771353915
                         26        0.158524E-01                -122.958771360175
                         27        0.158056E-01                -122.958771423415
                         28        0.289115E-02                -122.958781795815
                         29        0.315146E-02                -122.958781863166
                         30        0.315164E-02                -122.958781862673
                         31        0.315072E-02                -122.958781863448
                         32        0.315003E-02                -122.958781864078
                         33        0.311708E-02                -122.958781896014
                         34        0.228880E-02                -122.958783397776
                         35        0.230973E-02                -122.958783397762
                         36        0.230989E-02                -122.958783397718
                         37        0.230999E-02                -122.958783397694
                         38        0.231020E-02                -122.958783397649
                         39        0.206162E-02                -122.958783442660
                         40        0.458740E-03                -122.958783621228
                         41        0.458834E-03                -122.958783621223
                         42        0.458888E-03                -122.958783621220
                         43        0.458914E-03                -122.958783621216
                         44        0.458846E-03                -122.958783621207
                         45        0.435731E-03                -122.958783650982
                         46        0.337032E-03                -122.958783653795
                         47        0.337054E-03                -122.958783653798
                         48        0.336996E-03                -122.958783653802
                         49        0.336887E-03                -122.958783653806
                         50        0.341323E-03                -122.958783653683
 No convergence within maximum number of iterations 

 Energy components [Hartree]           Total Energy ::         -122.958783653683
                                        Band Energy ::          -22.753772115760
                                     Kinetic Energy ::           66.774279908768
                                   Potential Energy ::         -189.733063562451
                                      Virial (-V/T) ::            2.841409354345
                                        Core Energy ::         -214.453359444463
                                          XC Energy ::          -12.735888467516
                                     Coulomb Energy ::          104.230464258296
                       Total Pseudopotential Energy ::         -281.329766012938
                       Local Pseudopotential Energy ::         -258.372860204779
                    Nonlocal Pseudopotential Energy ::          -22.956905808159
                                        Confinement ::            1.021266597077

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -3.630930    -98.802617
                       2    alpha  0          1.000      -0.213157     -5.800308
                       1     beta  0          1.000      -3.447119    -93.800889
                       2     beta  0          1.000      -0.179653     -4.888620

                       1    alpha  1          3.000      -2.296804    -62.499211
                       1     beta  1          3.000      -2.118697    -57.652688

                       1    alpha  2          5.000      -0.369855    -10.064263
                       1     beta  2          0.852      -0.219770     -5.980250


 Total Electron Density at R=0:                                         0.010459

 Guess for atomic kind: Fe_down_a

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                      16.00
    Total number of electrons                                              26.00
    Multiplicity                                                         quintet
    Alpha Electrons
    S   [  1.00  1.00] 1.00  1.00
    P   [  3.00] 3.00
    D      0.85
    Beta Electrons
    S   [  1.00  1.00] 1.00  1.00
    P   [  3.00] 3.00
    D      5.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         2.68859                    -120.316732122933
                          2         12.2283                    -116.547134814515
                          3         2.06648                    -122.815126434521
                          4        0.424167                    -122.944648703787
                          5        0.147918                    -122.954727265385
                          6        0.160774                    -122.954273216450
                          7        0.124330                    -122.955845171776
                          8        0.121499                    -122.956015130630
                          9        0.161544                    -122.954418927441
                         10        0.306189                    -122.945483165637
                         11        0.119084                    -122.958155818141
                         12        0.108904                    -122.958206066915
                         13        0.107482                    -122.958221435797
                         14        0.113793                    -122.958167991626
                         15        0.152026                    -122.957753443788
                         16        0.684223E-01                -122.958504655003
                         17        0.219217E-01                -122.958697794862
                         18        0.217032E-01                -122.958698724072
                         19        0.216257E-01                -122.958699288015
                         20        0.217023E-01                -122.958698839624
                         21        0.217745E-01                -122.958698369316
                         22        0.116002E-01                -122.958766161174
                         23        0.159006E-01                -122.958771309878
                         24        0.158739E-01                -122.958771333814
                         25        0.158559E-01                -122.958771353915
                         26        0.158524E-01                -122.958771360175
                         27        0.158056E-01                -122.958771423415
                         28        0.289115E-02                -122.958781795815
                         29        0.315146E-02                -122.958781863166
                         30        0.315164E-02                -122.958781862673
                         31        0.315072E-02                -122.958781863448
                         32        0.315003E-02                -122.958781864078
                         33        0.311708E-02                -122.958781896014
                         34        0.228880E-02                -122.958783397776
                         35        0.230973E-02                -122.958783397762
                         36        0.230989E-02                -122.958783397718
                         37        0.230999E-02                -122.958783397694
                         38        0.231020E-02                -122.958783397649
                         39        0.206162E-02                -122.958783442660
                         40        0.458740E-03                -122.958783621228
                         41        0.458834E-03                -122.958783621223
                         42        0.458888E-03                -122.958783621220
                         43        0.458914E-03                -122.958783621216
                         44        0.458846E-03                -122.958783621207
                         45        0.435731E-03                -122.958783650982
                         46        0.337032E-03                -122.958783653795
                         47        0.337054E-03                -122.958783653798
                         48        0.336996E-03                -122.958783653802
                         49        0.336887E-03                -122.958783653806
                         50        0.341323E-03                -122.958783653683
 No convergence within maximum number of iterations 

 Energy components [Hartree]           Total Energy ::         -122.958783653683
                                        Band Energy ::          -22.753772115760
                                     Kinetic Energy ::           66.774279908768
                                   Potential Energy ::         -189.733063562451
                                      Virial (-V/T) ::            2.841409354345
                                        Core Energy ::         -214.453359444463
                                          XC Energy ::          -12.735888467516
                                     Coulomb Energy ::          104.230464258296
                       Total Pseudopotential Energy ::         -281.329766012938
                       Local Pseudopotential Energy ::         -258.372860204779
                    Nonlocal Pseudopotential Energy ::          -22.956905808159
                                        Confinement ::            1.021266597077

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -3.447119    -93.800889
                       2    alpha  0          1.000      -0.179653     -4.888620
                       1     beta  0          1.000      -3.630930    -98.802617
                       2     beta  0          1.000      -0.213157     -5.800308

                       1    alpha  1          3.000      -2.118697    -57.652688
                       1     beta  1          3.000      -2.296804    -62.499211

                       1    alpha  2          0.852      -0.219770     -5.980250
                       1     beta  2          5.000      -0.369855    -10.064263


 Total Electron Density at R=0:                                         0.010459

 Guess for atomic kind: Fe_down_b

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                      16.00
    Total number of electrons                                              26.00
    Multiplicity                                                         quintet
    Alpha Electrons
    S   [  1.00  1.00] 1.00  1.00
    P   [  3.00] 3.00
    D      0.85
    Beta Electrons
    S   [  1.00  1.00] 1.00  1.00
    P   [  3.00] 3.00
    D      5.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         2.68859                    -120.316732122933
                          2         12.2283                    -116.547134814515
                          3         2.06648                    -122.815126434521
                          4        0.424167                    -122.944648703787
                          5        0.147918                    -122.954727265385
                          6        0.160774                    -122.954273216450
                          7        0.124330                    -122.955845171776
                          8        0.121499                    -122.956015130630
                          9        0.161544                    -122.954418927441
                         10        0.306189                    -122.945483165637
                         11        0.119084                    -122.958155818141
                         12        0.108904                    -122.958206066915
                         13        0.107482                    -122.958221435797
                         14        0.113793                    -122.958167991626
                         15        0.152026                    -122.957753443788
                         16        0.684223E-01                -122.958504655003
                         17        0.219217E-01                -122.958697794862
                         18        0.217032E-01                -122.958698724072
                         19        0.216257E-01                -122.958699288015
                         20        0.217023E-01                -122.958698839624
                         21        0.217745E-01                -122.958698369316
                         22        0.116002E-01                -122.958766161174
                         23        0.159006E-01                -122.958771309878
                         24        0.158739E-01                -122.958771333814
                         25        0.158559E-01                -122.958771353915
                         26        0.158524E-01                -122.958771360175
                         27        0.158056E-01                -122.958771423415
                         28        0.289115E-02                -122.958781795815
                         29        0.315146E-02                -122.958781863166
                         30        0.315164E-02                -122.958781862673
                         31        0.315072E-02                -122.958781863448
                         32        0.315003E-02                -122.958781864078
                         33        0.311708E-02                -122.958781896014
                         34        0.228880E-02                -122.958783397776
                         35        0.230973E-02                -122.958783397762
                         36        0.230989E-02                -122.958783397718
                         37        0.230999E-02                -122.958783397694
                         38        0.231020E-02                -122.958783397649
                         39        0.206162E-02                -122.958783442660
                         40        0.458740E-03                -122.958783621228
                         41        0.458834E-03                -122.958783621223
                         42        0.458888E-03                -122.958783621220
                         43        0.458914E-03                -122.958783621216
                         44        0.458846E-03                -122.958783621207
                         45        0.435731E-03                -122.958783650982
                         46        0.337032E-03                -122.958783653795
                         47        0.337054E-03                -122.958783653798
                         48        0.336996E-03                -122.958783653802
                         49        0.336887E-03                -122.958783653806
                         50        0.341323E-03                -122.958783653683
 No convergence within maximum number of iterations 

 Energy components [Hartree]           Total Energy ::         -122.958783653683
                                        Band Energy ::          -22.753772115760
                                     Kinetic Energy ::           66.774279908768
                                   Potential Energy ::         -189.733063562451
                                      Virial (-V/T) ::            2.841409354345
                                        Core Energy ::         -214.453359444463
                                          XC Energy ::          -12.735888467516
                                     Coulomb Energy ::          104.230464258296
                       Total Pseudopotential Energy ::         -281.329766012938
                       Local Pseudopotential Energy ::         -258.372860204779
                    Nonlocal Pseudopotential Energy ::          -22.956905808159
                                        Confinement ::            1.021266597077

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -3.447119    -93.800889
                       2    alpha  0          1.000      -0.179653     -4.888620
                       1     beta  0          1.000      -3.630930    -98.802617
                       2     beta  0          1.000      -0.213157     -5.800308

                       1    alpha  1          3.000      -2.118697    -57.652688
                       1     beta  1          3.000      -2.296804    -62.499211

                       1    alpha  2          0.852      -0.219770     -5.980250
                       1     beta  2          5.000      -0.369855    -10.064263


 Total Electron Density at R=0:                                         0.010459

 Guess for atomic kind: Fe_down_c

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                      16.00
    Total number of electrons                                              26.00
    Multiplicity                                                         quintet
    Alpha Electrons
    S   [  1.00  1.00] 1.00  1.00
    P   [  3.00] 3.00
    D      0.85
    Beta Electrons
    S   [  1.00  1.00] 1.00  1.00
    P   [  3.00] 3.00
    D      5.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         2.68859                    -120.316732122933
                          2         12.2283                    -116.547134814515
                          3         2.06648                    -122.815126434521
                          4        0.424167                    -122.944648703787
                          5        0.147918                    -122.954727265385
                          6        0.160774                    -122.954273216450
                          7        0.124330                    -122.955845171776
                          8        0.121499                    -122.956015130630
                          9        0.161544                    -122.954418927441
                         10        0.306189                    -122.945483165637
                         11        0.119084                    -122.958155818141
                         12        0.108904                    -122.958206066915
                         13        0.107482                    -122.958221435797
                         14        0.113793                    -122.958167991626
                         15        0.152026                    -122.957753443788
                         16        0.684223E-01                -122.958504655003
                         17        0.219217E-01                -122.958697794862
                         18        0.217032E-01                -122.958698724072
                         19        0.216257E-01                -122.958699288015
                         20        0.217023E-01                -122.958698839624
                         21        0.217745E-01                -122.958698369316
                         22        0.116002E-01                -122.958766161174
                         23        0.159006E-01                -122.958771309878
                         24        0.158739E-01                -122.958771333814
                         25        0.158559E-01                -122.958771353915
                         26        0.158524E-01                -122.958771360175
                         27        0.158056E-01                -122.958771423415
                         28        0.289115E-02                -122.958781795815
                         29        0.315146E-02                -122.958781863166
                         30        0.315164E-02                -122.958781862673
                         31        0.315072E-02                -122.958781863448
                         32        0.315003E-02                -122.958781864078
                         33        0.311708E-02                -122.958781896014
                         34        0.228880E-02                -122.958783397776
                         35        0.230973E-02                -122.958783397762
                         36        0.230989E-02                -122.958783397718
                         37        0.230999E-02                -122.958783397694
                         38        0.231020E-02                -122.958783397649
                         39        0.206162E-02                -122.958783442660
                         40        0.458740E-03                -122.958783621228
                         41        0.458834E-03                -122.958783621223
                         42        0.458888E-03                -122.958783621220
                         43        0.458914E-03                -122.958783621216
                         44        0.458846E-03                -122.958783621207
                         45        0.435731E-03                -122.958783650982
                         46        0.337032E-03                -122.958783653795
                         47        0.337054E-03                -122.958783653798
                         48        0.336996E-03                -122.958783653802
                         49        0.336887E-03                -122.958783653806
                         50        0.341323E-03                -122.958783653683
 No convergence within maximum number of iterations 

 Energy components [Hartree]           Total Energy ::         -122.958783653683
                                        Band Energy ::          -22.753772115760
                                     Kinetic Energy ::           66.774279908768
                                   Potential Energy ::         -189.733063562451
                                      Virial (-V/T) ::            2.841409354345
                                        Core Energy ::         -214.453359444463
                                          XC Energy ::          -12.735888467516
                                     Coulomb Energy ::          104.230464258296
                       Total Pseudopotential Energy ::         -281.329766012938
                       Local Pseudopotential Energy ::         -258.372860204779
                    Nonlocal Pseudopotential Energy ::          -22.956905808159
                                        Confinement ::            1.021266597077

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -3.447119    -93.800889
                       2    alpha  0          1.000      -0.179653     -4.888620
                       1     beta  0          1.000      -3.630930    -98.802617
                       2     beta  0          1.000      -0.213157     -5.800308

                       1    alpha  1          3.000      -2.118697    -57.652688
                       1     beta  1          3.000      -2.296804    -62.499211

                       1    alpha  2          0.852      -0.219770     -5.980250
                       1     beta  2          5.000      -0.369855    -10.064263


 Total Electron Density at R=0:                                         0.010459

 Guess for atomic kind: O_up_one

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00] 1.00
    P      2.04
    Beta Electrons
    S   [  1.00] 1.00
    P      1.96


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.39710                     -15.216630297754
                          2         1.72746                     -15.194875595803
                          3        0.565341E-01                 -15.655485961107
                          4        0.955318E-02                 -15.655956328784
                          5        0.291266E-02                 -15.655969055429
                          6        0.173703E-02                 -15.655969840399
                          7        0.203446E-03                 -15.655970222578
                          8        0.159342E-03                 -15.655970232193
                          9        0.110776E-03                 -15.655970233753
                         10        0.957131E-04                 -15.655970235260
                         11        0.890677E-04                 -15.655970235832
                         12        0.170379E-04                 -15.655970238023
                         13        0.166135E-04                 -15.655970238044
                         14        0.779162E-05                 -15.655970238091
                         15        0.175010E-05                 -15.655970238101
                         16        0.909303E-06                 -15.655970238101

 Energy components [Hartree]           Total Energy ::          -15.655970238101
                                        Band Energy ::           -2.983181050200
                                     Kinetic Energy ::           11.754913376419
                                   Potential Energy ::          -27.410883614520
                                      Virial (-V/T) ::            2.331866066279
                                        Core Energy ::          -26.153571397156
                                          XC Energy ::           -3.157498801011
                                     Coulomb Energy ::           13.655099960066
                       Total Pseudopotential Energy ::          -37.943223156660
                       Local Pseudopotential Energy ::          -39.220614774988
                    Nonlocal Pseudopotential Energy ::            1.277391618328
                                        Confinement ::            0.347383830857

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -0.863819    -23.505721
                       1     beta  0          1.000      -0.859185    -23.379610

                       1    alpha  1          2.038      -0.317252     -8.632864
                       1     beta  1          1.962      -0.312752     -8.510417


 Total Electron Density at R=0:                                         0.000093

 Guess for atomic kind: O_up_two

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00] 1.00
    P      2.04
    Beta Electrons
    S   [  1.00] 1.00
    P      1.96


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.39710                     -15.216630297754
                          2         1.72746                     -15.194875595803
                          3        0.565341E-01                 -15.655485961107
                          4        0.955318E-02                 -15.655956328784
                          5        0.291266E-02                 -15.655969055429
                          6        0.173703E-02                 -15.655969840399
                          7        0.203446E-03                 -15.655970222578
                          8        0.159342E-03                 -15.655970232193
                          9        0.110776E-03                 -15.655970233753
                         10        0.957131E-04                 -15.655970235260
                         11        0.890677E-04                 -15.655970235832
                         12        0.170379E-04                 -15.655970238023
                         13        0.166135E-04                 -15.655970238044
                         14        0.779162E-05                 -15.655970238091
                         15        0.175010E-05                 -15.655970238101
                         16        0.909303E-06                 -15.655970238101

 Energy components [Hartree]           Total Energy ::          -15.655970238101
                                        Band Energy ::           -2.983181050200
                                     Kinetic Energy ::           11.754913376419
                                   Potential Energy ::          -27.410883614520
                                      Virial (-V/T) ::            2.331866066279
                                        Core Energy ::          -26.153571397156
                                          XC Energy ::           -3.157498801011
                                     Coulomb Energy ::           13.655099960066
                       Total Pseudopotential Energy ::          -37.943223156660
                       Local Pseudopotential Energy ::          -39.220614774988
                    Nonlocal Pseudopotential Energy ::            1.277391618328
                                        Confinement ::            0.347383830857

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -0.863819    -23.505721
                       1     beta  0          1.000      -0.859185    -23.379610

                       1    alpha  1          2.038      -0.317252     -8.632864
                       1     beta  1          1.962      -0.312752     -8.510417


 Total Electron Density at R=0:                                         0.000093

 Guess for atomic kind: O_up_three

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00] 1.00
    P      2.04
    Beta Electrons
    S   [  1.00] 1.00
    P      1.96


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.39710                     -15.216630297754
                          2         1.72746                     -15.194875595803
                          3        0.565341E-01                 -15.655485961107
                          4        0.955318E-02                 -15.655956328784
                          5        0.291266E-02                 -15.655969055429
                          6        0.173703E-02                 -15.655969840399
                          7        0.203446E-03                 -15.655970222578
                          8        0.159342E-03                 -15.655970232193
                          9        0.110776E-03                 -15.655970233753
                         10        0.957131E-04                 -15.655970235260
                         11        0.890677E-04                 -15.655970235832
                         12        0.170379E-04                 -15.655970238023
                         13        0.166135E-04                 -15.655970238044
                         14        0.779162E-05                 -15.655970238091
                         15        0.175010E-05                 -15.655970238101
                         16        0.909303E-06                 -15.655970238101

 Energy components [Hartree]           Total Energy ::          -15.655970238101
                                        Band Energy ::           -2.983181050200
                                     Kinetic Energy ::           11.754913376419
                                   Potential Energy ::          -27.410883614520
                                      Virial (-V/T) ::            2.331866066279
                                        Core Energy ::          -26.153571397156
                                          XC Energy ::           -3.157498801011
                                     Coulomb Energy ::           13.655099960066
                       Total Pseudopotential Energy ::          -37.943223156660
                       Local Pseudopotential Energy ::          -39.220614774988
                    Nonlocal Pseudopotential Energy ::            1.277391618328
                                        Confinement ::            0.347383830857

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -0.863819    -23.505721
                       1     beta  0          1.000      -0.859185    -23.379610

                       1    alpha  1          2.038      -0.317252     -8.632864
                       1     beta  1          1.962      -0.312752     -8.510417


 Total Electron Density at R=0:                                         0.000093

 Guess for atomic kind: O_up_four

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00] 1.00
    P      2.04
    Beta Electrons
    S   [  1.00] 1.00
    P      1.96


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.39710                     -15.216630297754
                          2         1.72746                     -15.194875595803
                          3        0.565341E-01                 -15.655485961107
                          4        0.955318E-02                 -15.655956328784
                          5        0.291266E-02                 -15.655969055429
                          6        0.173703E-02                 -15.655969840399
                          7        0.203446E-03                 -15.655970222578
                          8        0.159342E-03                 -15.655970232193
                          9        0.110776E-03                 -15.655970233753
                         10        0.957131E-04                 -15.655970235260
                         11        0.890677E-04                 -15.655970235832
                         12        0.170379E-04                 -15.655970238023
                         13        0.166135E-04                 -15.655970238044
                         14        0.779162E-05                 -15.655970238091
                         15        0.175010E-05                 -15.655970238101
                         16        0.909303E-06                 -15.655970238101

 Energy components [Hartree]           Total Energy ::          -15.655970238101
                                        Band Energy ::           -2.983181050200
                                     Kinetic Energy ::           11.754913376419
                                   Potential Energy ::          -27.410883614520
                                      Virial (-V/T) ::            2.331866066279
                                        Core Energy ::          -26.153571397156
                                          XC Energy ::           -3.157498801011
                                     Coulomb Energy ::           13.655099960066
                       Total Pseudopotential Energy ::          -37.943223156660
                       Local Pseudopotential Energy ::          -39.220614774988
                    Nonlocal Pseudopotential Energy ::            1.277391618328
                                        Confinement ::            0.347383830857

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -0.863819    -23.505721
                       1     beta  0          1.000      -0.859185    -23.379610

                       1    alpha  1          2.038      -0.317252     -8.632864
                       1     beta  1          1.962      -0.312752     -8.510417


 Total Electron Density at R=0:                                         0.000093

 Guess for atomic kind: O_up_five

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00] 1.00
    P      2.04
    Beta Electrons
    S   [  1.00] 1.00
    P      1.96


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.39710                     -15.216630297754
                          2         1.72746                     -15.194875595803
                          3        0.565341E-01                 -15.655485961107
                          4        0.955318E-02                 -15.655956328784
                          5        0.291266E-02                 -15.655969055429
                          6        0.173703E-02                 -15.655969840399
                          7        0.203446E-03                 -15.655970222578
                          8        0.159342E-03                 -15.655970232193
                          9        0.110776E-03                 -15.655970233753
                         10        0.957131E-04                 -15.655970235260
                         11        0.890677E-04                 -15.655970235832
                         12        0.170379E-04                 -15.655970238023
                         13        0.166135E-04                 -15.655970238044
                         14        0.779162E-05                 -15.655970238091
                         15        0.175010E-05                 -15.655970238101
                         16        0.909303E-06                 -15.655970238101

 Energy components [Hartree]           Total Energy ::          -15.655970238101
                                        Band Energy ::           -2.983181050200
                                     Kinetic Energy ::           11.754913376419
                                   Potential Energy ::          -27.410883614520
                                      Virial (-V/T) ::            2.331866066279
                                        Core Energy ::          -26.153571397156
                                          XC Energy ::           -3.157498801011
                                     Coulomb Energy ::           13.655099960066
                       Total Pseudopotential Energy ::          -37.943223156660
                       Local Pseudopotential Energy ::          -39.220614774988
                    Nonlocal Pseudopotential Energy ::            1.277391618328
                                        Confinement ::            0.347383830857

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -0.863819    -23.505721
                       1     beta  0          1.000      -0.859185    -23.379610

                       1    alpha  1          2.038      -0.317252     -8.632864
                       1     beta  1          1.962      -0.312752     -8.510417


 Total Electron Density at R=0:                                         0.000093

 Guess for atomic kind: O_up_six

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00] 1.00
    P      2.04
    Beta Electrons
    S   [  1.00] 1.00
    P      1.96


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.39710                     -15.216630297754
                          2         1.72746                     -15.194875595803
                          3        0.565341E-01                 -15.655485961107
                          4        0.955318E-02                 -15.655956328784
                          5        0.291266E-02                 -15.655969055429
                          6        0.173703E-02                 -15.655969840399
                          7        0.203446E-03                 -15.655970222578
                          8        0.159342E-03                 -15.655970232193
                          9        0.110776E-03                 -15.655970233753
                         10        0.957131E-04                 -15.655970235260
                         11        0.890677E-04                 -15.655970235832
                         12        0.170379E-04                 -15.655970238023
                         13        0.166135E-04                 -15.655970238044
                         14        0.779162E-05                 -15.655970238091
                         15        0.175010E-05                 -15.655970238101
                         16        0.909303E-06                 -15.655970238101

 Energy components [Hartree]           Total Energy ::          -15.655970238101
                                        Band Energy ::           -2.983181050200
                                     Kinetic Energy ::           11.754913376419
                                   Potential Energy ::          -27.410883614520
                                      Virial (-V/T) ::            2.331866066279
                                        Core Energy ::          -26.153571397156
                                          XC Energy ::           -3.157498801011
                                     Coulomb Energy ::           13.655099960066
                       Total Pseudopotential Energy ::          -37.943223156660
                       Local Pseudopotential Energy ::          -39.220614774988
                    Nonlocal Pseudopotential Energy ::            1.277391618328
                                        Confinement ::            0.347383830857

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -0.863819    -23.505721
                       1     beta  0          1.000      -0.859185    -23.379610

                       1    alpha  1          2.038      -0.317252     -8.632864
                       1     beta  1          1.962      -0.312752     -8.510417


 Total Electron Density at R=0:                                         0.000093

 Guess for atomic kind: O_down_one

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00] 1.00
    P      1.96
    Beta Electrons
    S   [  1.00] 1.00
    P      2.04


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.39710                     -15.216630297754
                          2         1.72746                     -15.194875595803
                          3        0.565341E-01                 -15.655485961107
                          4        0.955318E-02                 -15.655956328784
                          5        0.291266E-02                 -15.655969055429
                          6        0.173703E-02                 -15.655969840399
                          7        0.203446E-03                 -15.655970222578
                          8        0.159342E-03                 -15.655970232193
                          9        0.110776E-03                 -15.655970233753
                         10        0.957131E-04                 -15.655970235260
                         11        0.890677E-04                 -15.655970235832
                         12        0.170379E-04                 -15.655970238023
                         13        0.166135E-04                 -15.655970238044
                         14        0.779162E-05                 -15.655970238091
                         15        0.175010E-05                 -15.655970238101
                         16        0.909303E-06                 -15.655970238101

 Energy components [Hartree]           Total Energy ::          -15.655970238101
                                        Band Energy ::           -2.983181050200
                                     Kinetic Energy ::           11.754913376419
                                   Potential Energy ::          -27.410883614520
                                      Virial (-V/T) ::            2.331866066279
                                        Core Energy ::          -26.153571397156
                                          XC Energy ::           -3.157498801011
                                     Coulomb Energy ::           13.655099960066
                       Total Pseudopotential Energy ::          -37.943223156660
                       Local Pseudopotential Energy ::          -39.220614774988
                    Nonlocal Pseudopotential Energy ::            1.277391618328
                                        Confinement ::            0.347383830857

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -0.859185    -23.379610
                       1     beta  0          1.000      -0.863819    -23.505721

                       1    alpha  1          1.962      -0.312752     -8.510417
                       1     beta  1          2.038      -0.317252     -8.632864


 Total Electron Density at R=0:                                         0.000093

 Guess for atomic kind: O_down_two

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00] 1.00
    P      1.96
    Beta Electrons
    S   [  1.00] 1.00
    P      2.04


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.39710                     -15.216630297754
                          2         1.72746                     -15.194875595803
                          3        0.565341E-01                 -15.655485961107
                          4        0.955318E-02                 -15.655956328784
                          5        0.291266E-02                 -15.655969055429
                          6        0.173703E-02                 -15.655969840399
                          7        0.203446E-03                 -15.655970222578
                          8        0.159342E-03                 -15.655970232193
                          9        0.110776E-03                 -15.655970233753
                         10        0.957131E-04                 -15.655970235260
                         11        0.890677E-04                 -15.655970235832
                         12        0.170379E-04                 -15.655970238023
                         13        0.166135E-04                 -15.655970238044
                         14        0.779162E-05                 -15.655970238091
                         15        0.175010E-05                 -15.655970238101
                         16        0.909303E-06                 -15.655970238101

 Energy components [Hartree]           Total Energy ::          -15.655970238101
                                        Band Energy ::           -2.983181050200
                                     Kinetic Energy ::           11.754913376419
                                   Potential Energy ::          -27.410883614520
                                      Virial (-V/T) ::            2.331866066279
                                        Core Energy ::          -26.153571397156
                                          XC Energy ::           -3.157498801011
                                     Coulomb Energy ::           13.655099960066
                       Total Pseudopotential Energy ::          -37.943223156660
                       Local Pseudopotential Energy ::          -39.220614774988
                    Nonlocal Pseudopotential Energy ::            1.277391618328
                                        Confinement ::            0.347383830857

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -0.859185    -23.379610
                       1     beta  0          1.000      -0.863819    -23.505721

                       1    alpha  1          1.962      -0.312752     -8.510417
                       1     beta  1          2.038      -0.317252     -8.632864


 Total Electron Density at R=0:                                         0.000093

 Guess for atomic kind: O_down_three

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00] 1.00
    P      1.96
    Beta Electrons
    S   [  1.00] 1.00
    P      2.04


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.39710                     -15.216630297754
                          2         1.72746                     -15.194875595803
                          3        0.565341E-01                 -15.655485961107
                          4        0.955318E-02                 -15.655956328784
                          5        0.291266E-02                 -15.655969055429
                          6        0.173703E-02                 -15.655969840399
                          7        0.203446E-03                 -15.655970222578
                          8        0.159342E-03                 -15.655970232193
                          9        0.110776E-03                 -15.655970233753
                         10        0.957131E-04                 -15.655970235260
                         11        0.890677E-04                 -15.655970235832
                         12        0.170379E-04                 -15.655970238023
                         13        0.166135E-04                 -15.655970238044
                         14        0.779162E-05                 -15.655970238091
                         15        0.175010E-05                 -15.655970238101
                         16        0.909303E-06                 -15.655970238101

 Energy components [Hartree]           Total Energy ::          -15.655970238101
                                        Band Energy ::           -2.983181050200
                                     Kinetic Energy ::           11.754913376419
                                   Potential Energy ::          -27.410883614520
                                      Virial (-V/T) ::            2.331866066279
                                        Core Energy ::          -26.153571397156
                                          XC Energy ::           -3.157498801011
                                     Coulomb Energy ::           13.655099960066
                       Total Pseudopotential Energy ::          -37.943223156660
                       Local Pseudopotential Energy ::          -39.220614774988
                    Nonlocal Pseudopotential Energy ::            1.277391618328
                                        Confinement ::            0.347383830857

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -0.859185    -23.379610
                       1     beta  0          1.000      -0.863819    -23.505721

                       1    alpha  1          1.962      -0.312752     -8.510417
                       1     beta  1          2.038      -0.317252     -8.632864


 Total Electron Density at R=0:                                         0.000093

 Guess for atomic kind: O_down_four

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00] 1.00
    P      1.96
    Beta Electrons
    S   [  1.00] 1.00
    P      2.04


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.39710                     -15.216630297754
                          2         1.72746                     -15.194875595803
                          3        0.565341E-01                 -15.655485961107
                          4        0.955318E-02                 -15.655956328784
                          5        0.291266E-02                 -15.655969055429
                          6        0.173703E-02                 -15.655969840399
                          7        0.203446E-03                 -15.655970222578
                          8        0.159342E-03                 -15.655970232193
                          9        0.110776E-03                 -15.655970233753
                         10        0.957131E-04                 -15.655970235260
                         11        0.890677E-04                 -15.655970235832
                         12        0.170379E-04                 -15.655970238023
                         13        0.166135E-04                 -15.655970238044
                         14        0.779162E-05                 -15.655970238091
                         15        0.175010E-05                 -15.655970238101
                         16        0.909303E-06                 -15.655970238101

 Energy components [Hartree]           Total Energy ::          -15.655970238101
                                        Band Energy ::           -2.983181050200
                                     Kinetic Energy ::           11.754913376419
                                   Potential Energy ::          -27.410883614520
                                      Virial (-V/T) ::            2.331866066279
                                        Core Energy ::          -26.153571397156
                                          XC Energy ::           -3.157498801011
                                     Coulomb Energy ::           13.655099960066
                       Total Pseudopotential Energy ::          -37.943223156660
                       Local Pseudopotential Energy ::          -39.220614774988
                    Nonlocal Pseudopotential Energy ::            1.277391618328
                                        Confinement ::            0.347383830857

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -0.859185    -23.379610
                       1     beta  0          1.000      -0.863819    -23.505721

                       1    alpha  1          1.962      -0.312752     -8.510417
                       1     beta  1          2.038      -0.317252     -8.632864


 Total Electron Density at R=0:                                         0.000093

 Guess for atomic kind: O_down_five

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00] 1.00
    P      1.96
    Beta Electrons
    S   [  1.00] 1.00
    P      2.04


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.39710                     -15.216630297754
                          2         1.72746                     -15.194875595803
                          3        0.565341E-01                 -15.655485961107
                          4        0.955318E-02                 -15.655956328784
                          5        0.291266E-02                 -15.655969055429
                          6        0.173703E-02                 -15.655969840399
                          7        0.203446E-03                 -15.655970222578
                          8        0.159342E-03                 -15.655970232193
                          9        0.110776E-03                 -15.655970233753
                         10        0.957131E-04                 -15.655970235260
                         11        0.890677E-04                 -15.655970235832
                         12        0.170379E-04                 -15.655970238023
                         13        0.166135E-04                 -15.655970238044
                         14        0.779162E-05                 -15.655970238091
                         15        0.175010E-05                 -15.655970238101
                         16        0.909303E-06                 -15.655970238101

 Energy components [Hartree]           Total Energy ::          -15.655970238101
                                        Band Energy ::           -2.983181050200
                                     Kinetic Energy ::           11.754913376419
                                   Potential Energy ::          -27.410883614520
                                      Virial (-V/T) ::            2.331866066279
                                        Core Energy ::          -26.153571397156
                                          XC Energy ::           -3.157498801011
                                     Coulomb Energy ::           13.655099960066
                       Total Pseudopotential Energy ::          -37.943223156660
                       Local Pseudopotential Energy ::          -39.220614774988
                    Nonlocal Pseudopotential Energy ::            1.277391618328
                                        Confinement ::            0.347383830857

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -0.859185    -23.379610
                       1     beta  0          1.000      -0.863819    -23.505721

                       1    alpha  1          1.962      -0.312752     -8.510417
                       1     beta  1          2.038      -0.317252     -8.632864


 Total Electron Density at R=0:                                         0.000093

 Guess for atomic kind: O_down_six

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                         singlet
    Alpha Electrons
    S   [  1.00] 1.00
    P      1.96
    Beta Electrons
    S   [  1.00] 1.00
    P      2.04


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.39710                     -15.216630297754
                          2         1.72746                     -15.194875595803
                          3        0.565341E-01                 -15.655485961107
                          4        0.955318E-02                 -15.655956328784
                          5        0.291266E-02                 -15.655969055429
                          6        0.173703E-02                 -15.655969840399
                          7        0.203446E-03                 -15.655970222578
                          8        0.159342E-03                 -15.655970232193
                          9        0.110776E-03                 -15.655970233753
                         10        0.957131E-04                 -15.655970235260
                         11        0.890677E-04                 -15.655970235832
                         12        0.170379E-04                 -15.655970238023
                         13        0.166135E-04                 -15.655970238044
                         14        0.779162E-05                 -15.655970238091
                         15        0.175010E-05                 -15.655970238101
                         16        0.909303E-06                 -15.655970238101

 Energy components [Hartree]           Total Energy ::          -15.655970238101
                                        Band Energy ::           -2.983181050200
                                     Kinetic Energy ::           11.754913376419
                                   Potential Energy ::          -27.410883614520
                                      Virial (-V/T) ::            2.331866066279
                                        Core Energy ::          -26.153571397156
                                          XC Energy ::           -3.157498801011
                                     Coulomb Energy ::           13.655099960066
                       Total Pseudopotential Energy ::          -37.943223156660
                       Local Pseudopotential Energy ::          -39.220614774988
                    Nonlocal Pseudopotential Energy ::            1.277391618328
                                        Confinement ::            0.347383830857

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -0.859185    -23.379610
                       1     beta  0          1.000      -0.863819    -23.505721

                       1    alpha  1          1.962      -0.312752     -8.510417
                       1     beta  1          2.038      -0.317252     -8.632864


 Total Electron Density at R=0:                                         0.000093

 Spin 1
 Re-scaling the density matrix to get the right number of electrons for spin 1
                  # Electrons              Trace(P)               Scaling factor
                          117               130.056                        0.900

 Spin 2
 Re-scaling the density matrix to get the right number of electrons for spin 2
                  # Electrons              Trace(P)               Scaling factor
                          117               130.056                        0.900


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 NoMix/Diag. 0.30E+00    5.6     0.90124999     -1216.4602994615 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.98354844     -1040.5784607382  1.76E+02
     3 Broy./Diag. 0.30E+00   10.6     0.98329653     -1257.6473490976 -2.17E+02
     4 Broy./Diag. 0.30E+00   10.6     0.76912702     -1180.9498798442  7.67E+01
     5 Broy./Diag. 0.30E+00   10.6     0.93044295     -1198.8015995820 -1.79E+01
     6 Broy./Diag. 0.30E+00   10.6     0.77548842     -1209.6568702232 -1.09E+01
     7 Broy./Diag. 0.30E+00   10.6     0.93329263     -1208.8034509563  8.53E-01
     8 Broy./Diag. 0.30E+00   10.6     0.77239772     -1202.2155274229  6.59E+00
     9 Broy./Diag. 0.30E+00   10.6     0.82619495     -1213.4810677240 -1.13E+01
    10 Broy./Diag. 0.30E+00   10.6     0.86535488     -1216.4501091990 -2.97E+00
    11 Broy./Diag. 0.30E+00   10.6     0.86866152     -1218.5013591945 -2.05E+00
    12 Broy./Diag. 0.30E+00   10.6     0.90236461     -1220.4368789847 -1.94E+00
    13 Broy./Diag. 0.30E+00   10.6     0.91260675     -1220.8356854293 -3.99E-01
    14 Broy./Diag. 0.30E+00   10.6     0.88451714     -1223.9393675242 -3.10E+00
    15 Broy./Diag. 0.30E+00   10.6     0.87532241     -1223.2525853029  6.87E-01
    16 Broy./Diag. 0.30E+00   10.6     0.84879724     -1220.4030311946  2.85E+00
    17 Broy./Diag. 0.30E+00   10.6     0.81846901     -1220.6669585627 -2.64E-01
    18 Broy./Diag. 0.30E+00   10.6     0.49739561     -1220.7823033399 -1.15E-01
    19 Broy./Diag. 0.30E+00   10.6     0.83044252     -1222.0644057708 -1.28E+00
    20 Broy./Diag. 0.30E+00   10.6     0.65668346     -1221.3082546813  7.56E-01
    21 Broy./Diag. 0.30E+00   10.6     0.66609169     -1222.1728567575 -8.65E-01
    22 Broy./Diag. 0.30E+00   10.6     0.75820426     -1223.0733943691 -9.01E-01
    23 Broy./Diag. 0.30E+00   10.6     0.85208578     -1222.4374038094  6.36E-01
    24 Broy./Diag. 0.30E+00   10.6     0.87870219     -1222.1056042746  3.32E-01
    25 Broy./Diag. 0.30E+00   10.6     0.68360537     -1222.2529890353 -1.47E-01
    26 Broy./Diag. 0.30E+00   10.6     0.82806322     -1221.1719288716  1.08E+00
    27 Broy./Diag. 0.30E+00   10.6     0.73919362     -1220.6932677894  4.79E-01
    28 Broy./Diag. 0.30E+00   10.6     0.73836800     -1220.7496546392 -5.64E-02
    29 Broy./Diag. 0.30E+00   10.6     0.06044805     -1215.8408884826  4.91E+00
    30 Broy./Diag. 0.30E+00   10.6     0.19379652     -1214.7699599904  1.07E+00
    31 Broy./Diag. 0.30E+00   10.6     0.49640848     -1210.1062978884  4.66E+00
    32 Broy./Diag. 0.30E+00   10.6     0.49345134     -1214.0778391818 -3.97E+00
    33 Broy./Diag. 0.30E+00   10.6     0.59241811     -1212.8004105705  1.28E+00
    34 Broy./Diag. 0.30E+00   10.6     0.47239515     -1216.8742256414 -4.07E+00
    35 Broy./Diag. 0.30E+00   10.6     0.86308094     -1214.7481991787  2.13E+00
    36 Broy./Diag. 0.30E+00   10.6     0.87891428     -1214.3351150744  4.13E-01
    37 Broy./Diag. 0.30E+00   10.6     0.64997604     -1214.9589960383 -6.24E-01
    38 Broy./Diag. 0.30E+00   10.6     0.66420752     -1217.9457527786 -2.99E+00
    39 Broy./Diag. 0.30E+00   10.6     0.40485098     -1218.6079707642 -6.62E-01
    40 Broy./Diag. 0.30E+00   10.6     0.04891718     -1219.9817737418 -1.37E+00
    41 Broy./Diag. 0.30E+00   10.6     0.56313188     -1219.7650152791  2.17E-01
    42 Broy./Diag. 0.30E+00   10.6     0.53465004     -1220.4585389527 -6.94E-01
    43 Broy./Diag. 0.30E+00   10.6     0.07315998     -1221.0831610910 -6.25E-01
    44 Broy./Diag. 0.30E+00   10.6     0.14996671     -1222.0214018316 -9.38E-01
    45 Broy./Diag. 0.30E+00   10.6     0.67884900     -1222.7649168388 -7.44E-01
    46 Broy./Diag. 0.30E+00   10.6     0.66868358     -1222.8721324466 -1.07E-01
    47 Broy./Diag. 0.30E+00   10.6     0.10886547     -1222.1855141853  6.87E-01
    48 Broy./Diag. 0.30E+00   10.6     0.13356245     -1221.8417495881  3.44E-01
    49 Broy./Diag. 0.30E+00   10.6     0.07765804     -1222.0552647520 -2.14E-01
    50 Broy./Diag. 0.30E+00   10.6     0.04112347     -1222.4979714967 -4.43E-01
    51 Broy./Diag. 0.30E+00   10.6     0.21704792     -1222.9314262316 -4.33E-01
    52 Broy./Diag. 0.30E+00   10.6     0.13458440     -1226.0224255933 -3.09E+00
    53 Broy./Diag. 0.30E+00   10.6     0.12717284     -1226.7782394225 -7.56E-01
    54 Broy./Diag. 0.30E+00   10.6     0.16917725     -1227.1138451259 -3.36E-01
    55 Broy./Diag. 0.30E+00   10.6     0.11023506     -1228.3279268237 -1.21E+00
    56 Broy./Diag. 0.30E+00   10.6     0.07590689     -1227.6947132265  6.33E-01
    57 Broy./Diag. 0.30E+00   10.6     0.05818992     -1227.0249829421  6.70E-01
    58 Broy./Diag. 0.30E+00   10.6     0.05522133     -1227.4853986820 -4.60E-01
    59 Broy./Diag. 0.30E+00   10.6     0.06278923     -1227.6416163118 -1.56E-01
    60 Broy./Diag. 0.30E+00   10.6     0.06606981     -1226.4875350862  1.15E+00
    61 Broy./Diag. 0.30E+00   10.6     0.04896710     -1224.7513450199  1.74E+00
    62 Broy./Diag. 0.30E+00   10.6     0.05731701     -1224.0458907218  7.05E-01
    63 Broy./Diag. 0.30E+00   10.6     0.03590774     -1222.7133034149  1.33E+00
    64 Broy./Diag. 0.30E+00   10.6     0.07061291     -1222.9334209179 -2.20E-01
    65 Broy./Diag. 0.30E+00   10.6     0.07278329     -1223.1005631774 -1.67E-01
    66 Broy./Diag. 0.30E+00   10.6     0.04399338     -1223.0227756787  7.78E-02
    67 Broy./Diag. 0.30E+00   10.6     0.03718917     -1223.0107819276  1.20E-02
    68 Broy./Diag. 0.30E+00   10.6     0.06251232     -1222.7718721507  2.39E-01
    69 Broy./Diag. 0.30E+00   10.6     0.06828643     -1222.8207058101 -4.88E-02
    70 Broy./Diag. 0.30E+00   10.6     0.20116146     -1222.6075224281  2.13E-01
    71 Broy./Diag. 0.30E+00   10.6     0.15153713     -1222.7280127360 -1.20E-01
    72 Broy./Diag. 0.30E+00   10.6     0.10524319     -1223.5984257021 -8.70E-01
    73 Broy./Diag. 0.30E+00   10.6     0.03256038     -1223.0574709908  5.41E-01
    74 Broy./Diag. 0.30E+00   10.6     0.02438952     -1222.7871660293  2.70E-01
    75 Broy./Diag. 0.30E+00   10.6     0.02902316     -1222.8059975824 -1.88E-02
    76 Broy./Diag. 0.30E+00   10.6     0.01537163     -1222.9859444714 -1.80E-01
    77 Broy./Diag. 0.30E+00   10.6     0.10374358     -1222.8485000047  1.37E-01
    78 Broy./Diag. 0.30E+00   10.6     0.00404515     -1223.3880795721 -5.40E-01
    79 Broy./Diag. 0.30E+00   10.6     0.04496446     -1223.3645542205  2.35E-02
    80 Broy./Diag. 0.30E+00   10.6     0.01618153     -1223.1534353254  2.11E-01
    81 Broy./Diag. 0.30E+00   10.6     0.02169693     -1223.1777444099 -2.43E-02
    82 Broy./Diag. 0.30E+00   10.6     0.00758505     -1223.4069556915 -2.29E-01
    83 Broy./Diag. 0.30E+00   10.6     0.02103294     -1223.3897516541  1.72E-02
    84 Broy./Diag. 0.30E+00   10.6     0.02078672     -1223.4955105031 -1.06E-01
    85 Broy./Diag. 0.30E+00   10.6     0.03042820     -1223.5757489220 -8.02E-02
    86 Broy./Diag. 0.30E+00   10.6     0.03095541     -1223.3559419882  2.20E-01
    87 Broy./Diag. 0.30E+00   10.6     0.05405910     -1223.0468239069  3.09E-01
    88 Broy./Diag. 0.30E+00   10.6     0.03421236     -1223.2520819036 -2.05E-01
    89 Broy./Diag. 0.30E+00   10.6     0.01214043     -1223.3393128214 -8.72E-02
    90 Broy./Diag. 0.30E+00   10.6     0.00724366     -1223.2786121866  6.07E-02
    91 Broy./Diag. 0.30E+00   10.6     0.00532987     -1223.2326613622  4.60E-02
    92 Broy./Diag. 0.30E+00   10.6     0.01828543     -1223.1911836111  4.15E-02
    93 Broy./Diag. 0.30E+00   10.6     0.03915264     -1223.1153692190  7.58E-02
    94 Broy./Diag. 0.30E+00   10.6     0.05502613     -1223.2287020141 -1.13E-01
    95 Broy./Diag. 0.30E+00   10.6     0.05515841     -1223.0196285657  2.09E-01
    96 Broy./Diag. 0.30E+00   10.6     0.01589735     -1222.7386401176  2.81E-01
    97 Broy./Diag. 0.30E+00   10.6     0.01465667     -1222.6526712941  8.60E-02
    98 Broy./Diag. 0.30E+00   10.6     0.01790921     -1222.5655793927  8.71E-02
    99 Broy./Diag. 0.30E+00   10.6     0.02522991     -1222.6430898765 -7.75E-02
   100 Broy./Diag. 0.30E+00   10.6     0.01463253     -1222.7681966599 -1.25E-01
   101 Broy./Diag. 0.30E+00   10.6     0.01724848     -1222.8151751035 -4.70E-02
   102 Broy./Diag. 0.30E+00   10.6     0.00636773     -1222.8941318843 -7.90E-02
   103 Broy./Diag. 0.30E+00   10.6     0.01073955     -1222.8658083785  2.83E-02
   104 Broy./Diag. 0.30E+00   10.6     0.01515667     -1222.8324901077  3.33E-02
   105 Broy./Diag. 0.30E+00   10.6     0.01590634     -1222.7819143837  5.06E-02
   106 Broy./Diag. 0.30E+00   10.6     0.00740231     -1222.7066430455  7.53E-02
   107 Broy./Diag. 0.30E+00   10.6     0.02226011     -1222.6949992885  1.16E-02
   108 Broy./Diag. 0.30E+00   10.6     0.01788928     -1222.8309854006 -1.36E-01
   109 Broy./Diag. 0.30E+00   10.6     0.01495382     -1222.7341959599  9.68E-02
   110 Broy./Diag. 0.30E+00   10.6     0.01589171     -1222.8172973275 -8.31E-02
   111 Broy./Diag. 0.30E+00   10.6     0.01161288     -1222.9120660957 -9.48E-02
   112 Broy./Diag. 0.30E+00   10.6     0.00094374     -1222.9850345795 -7.30E-02
   113 Broy./Diag. 0.30E+00   10.6     0.01121994     -1222.9757581137  9.28E-03
   114 Broy./Diag. 0.30E+00   10.6     0.02535799     -1223.0165847293 -4.08E-02
   115 Broy./Diag. 0.30E+00   10.6     0.02084202     -1222.8980126827  1.19E-01
   116 Broy./Diag. 0.30E+00   10.6     0.00947387     -1222.8007201984  9.73E-02
   117 Broy./Diag. 0.30E+00   10.6     0.00300692     -1222.7607144875  4.00E-02
   118 Broy./Diag. 0.30E+00   10.6     0.01229060     -1222.8043269635 -4.36E-02
   119 Broy./Diag. 0.30E+00   10.6     0.00179462     -1222.7312144747  7.31E-02
   120 Broy./Diag. 0.30E+00   10.6     0.00207864     -1222.7516814588 -2.05E-02
   121 Broy./Diag. 0.30E+00   10.6     0.02637593     -1222.7697750275 -1.81E-02
   122 Broy./Diag. 0.30E+00   10.6     0.00543075     -1222.9104208093 -1.41E-01
   123 Broy./Diag. 0.30E+00   10.6     0.03973790     -1222.9068688673  3.55E-03
   124 Broy./Diag. 0.30E+00   10.6     0.00647255     -1223.0668231761 -1.60E-01
   125 Broy./Diag. 0.30E+00   10.6     0.03507218     -1223.0323723783  3.45E-02
   126 Broy./Diag. 0.30E+00   10.6     0.04279375     -1222.8240087315  2.08E-01
   127 Broy./Diag. 0.30E+00   10.6     0.00787154     -1222.5744404582  2.50E-01
   128 Broy./Diag. 0.30E+00   10.6     0.01011622     -1222.6159066137 -4.15E-02

  Leaving inner SCF loop after reaching   128 steps.


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000043210144
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    611.04978477768850
  Hartree energy:                                             423.17128946385458
  Exchange-correlation energy:                               -168.34471855491415
  Dispersion energy:                                           -0.15669358477971

  Total energy:                                             -1222.61590661371793

 *** WARNING in qs_scf.F:576 :: SCF run NOT converged ***


   Calculate PDOS at iteration step                                  0
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                  0
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               7.4852651192

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  Ideal and single determinant S**2 :                    0.000000       1.180173

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Cu       1         5.503635     5.505072    -0.008706    -0.001437
       2     Cu       2         5.503317     5.505968    -0.009285    -0.002651
       3     Cu       3         5.586895     5.125527     0.287578     0.461368
       4     Cu       4         5.504990     5.504095    -0.009086     0.000895
       5     Cu       5         5.500647     5.504402    -0.005050    -0.003755
       6     Cu       6         5.487505     5.519061    -0.006566    -0.031556
       7     Fe       7         8.169004     7.190098     0.640898     0.978907
       8     Fe       8         8.158612     7.169322     0.672066     0.989289
       9     Fe       9         8.179287     7.196261     0.624452     0.983025
      10     Fe      10         7.166533     8.162731     0.670736    -0.996198
      11     Fe      11         7.169200     8.157794     0.673005    -0.988594
      12     Fe      12         7.165969     8.163360     0.670671    -0.997390
      13     O       13         3.145964     3.184143    -0.330107    -0.038179
      14     O       14         3.148221     3.182829    -0.331050    -0.034609
      15     O       15         3.057957     3.488550    -0.546507    -0.430593
      16     O       16         3.183479     3.147235    -0.330714     0.036244
      17     O       17         3.182098     3.148409    -0.330507     0.033689
      18     O       18         3.174861     3.156300    -0.331162     0.018561
      19     O       19         3.172143     3.175154    -0.347297    -0.003011
      20     O       20         3.147336     3.184087    -0.331422    -0.036751
      21     O       21         3.148919     3.178428    -0.327348    -0.029509
      22     O       22         3.174980     3.157040    -0.332020     0.017940
      23     O       23         3.183542     3.147419    -0.330962     0.036123
      24     O       24         3.184905     3.146712    -0.331617     0.038193
 # Total charge and spin      117.000000   117.000000    -0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.506448203450645

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.5064482035
  Used time                  =             1376.343
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.15582427     -1222.5556283763 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.03743687     -1223.5268401102 -9.71E-01
     3 Broy./Diag. 0.30E+00   10.6     0.01995898     -1222.9965659971  5.30E-01
     4 Broy./Diag. 0.30E+00   10.6     0.01916660     -1222.6175838865  3.79E-01
     5 Broy./Diag. 0.30E+00   10.6     0.00619180     -1222.4992763346  1.18E-01
     6 Broy./Diag. 0.30E+00   10.6     0.00687313     -1222.6346942300 -1.35E-01
     7 Broy./Diag. 0.30E+00   10.6     0.00162954     -1222.6716908184 -3.70E-02
     8 Broy./Diag. 0.30E+00   10.6     0.00203226     -1222.6426415445  2.90E-02
     9 Broy./Diag. 0.30E+00   10.6     0.00128065     -1222.6293633230  1.33E-02
    10 Broy./Diag. 0.30E+00   10.6     0.00072922     -1222.6246152510  4.75E-03
    11 Broy./Diag. 0.30E+00   10.6     0.00060362     -1222.6273262596 -2.71E-03
    12 Broy./Diag. 0.30E+00   10.6     0.00049994     -1222.6280457477 -7.19E-04
    13 Broy./Diag. 0.30E+00   10.6     0.00009583     -1222.6275682924  4.77E-04
    14 Broy./Diag. 0.30E+00   10.6     0.00024739     -1222.6281944430 -6.26E-04
    15 Broy./Diag. 0.30E+00   10.6     0.00008285     -1222.6296700134 -1.48E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00004589     -1222.6296249598  4.51E-05
    17 Broy./Diag. 0.30E+00   10.6     0.00009526     -1222.6297193959 -9.44E-05
    18 Broy./Diag. 0.30E+00   10.6     0.00009359     -1222.6297971459 -7.77E-05
    19 Broy./Diag. 0.30E+00   10.6     0.00005018     -1222.6299679231 -1.71E-04
    20 Broy./Diag. 0.30E+00   10.6     0.00006354     -1222.6298737284  9.42E-05
    21 Broy./Diag. 0.30E+00   10.6     0.00002743     -1222.6298078365  6.59E-05

  *** SCF run converged in    21 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000007146387
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.86067723198744
  Hartree energy:                                             423.32140898667330
  Exchange-correlation energy:                               -168.32016500397538
  Dispersion energy:                                           -0.15615997496213

  Total energy:                                             -1222.62980783648118

   Calculate PDOS at iteration step                                  1
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                  1
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               6.4543574380

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  Ideal and single determinant S**2 :                    0.000000       0.471008

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Cu       1         5.494096     5.494735     0.011169    -0.000639
       2     Cu       2         5.493714     5.495441     0.010845    -0.001727
       3     Cu       3         5.522295     5.467382     0.010324     0.054913
       4     Cu       4         5.492836     5.496130     0.011034    -0.003294
       5     Cu       5         5.493147     5.493763     0.013089    -0.000616
       6     Cu       6         5.463004     5.521280     0.015715    -0.058276
       7     Fe       7         8.163647     7.212278     0.624076     0.951369
       8     Fe       8         8.158648     7.222343     0.619009     0.936305
       9     Fe       9         8.165256     7.212660     0.622084     0.952596
      10     Fe      10         7.218006     8.165136     0.616858    -0.947131
      11     Fe      11         7.226245     8.158646     0.615109    -0.932402
      12     Fe      12         7.220181     8.163742     0.616076    -0.943561
      13     O       13         3.139190     3.174564    -0.313754    -0.035374
      14     O       14         3.140908     3.174000    -0.314908    -0.033092
      15     O       15         3.149018     3.155822    -0.304841    -0.006804
      16     O       16         3.172152     3.138065    -0.310217     0.034088
      17     O       17         3.172143     3.140754    -0.312897     0.031389
      18     O       18         3.162458     3.153947    -0.316404     0.008511
      19     O       19         3.157700     3.169296    -0.326996    -0.011597
      20     O       20         3.140218     3.174968    -0.315186    -0.034750
      21     O       21         3.142359     3.181996    -0.324355    -0.039637
      22     O       22         3.166008     3.154390    -0.320398     0.011618
      23     O       23         3.172743     3.140049    -0.312792     0.032695
      24     O       24         3.174028     3.138612    -0.312640     0.035416
 # Total charge and spin      117.000000   117.000000    -0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.629757878415603

 --------  Informations at step =     1 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6297578784
  Real energy change         =        -0.1233096750
  Predicted change in energy =        -0.0614227298
  Scaling factor             =         0.0000000000
  Step size                  =         0.1836140691
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              242.801

  Convergence check :
  Max. step size             =         0.1836140691
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0752650959
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0476168108
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0161281756
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      2
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.84289823     -1222.5309231141 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     3.45000369     -1229.2715640638 -6.74E+00
     3 Broy./Diag. 0.30E+00   10.6     3.22117183     -1202.5999998192  2.67E+01
     4 Broy./Diag. 0.30E+00   10.6     0.99078777     -1222.4868625964 -1.99E+01
     5 Broy./Diag. 0.30E+00   10.6     0.96061341     -1207.9364905210  1.46E+01
     6 Broy./Diag. 0.30E+00   10.6     0.88696791     -1218.5385756101 -1.06E+01
     7 Broy./Diag. 0.30E+00   10.6     0.90528318     -1219.6003483640 -1.06E+00
     8 Broy./Diag. 0.30E+00   10.6     0.81898650     -1224.4665908446 -4.87E+00
     9 Broy./Diag. 0.30E+00   10.6     0.05454798     -1222.0710343874  2.40E+00
    10 Broy./Diag. 0.30E+00   10.6     0.02342347     -1222.1209473649 -4.99E-02
    11 Broy./Diag. 0.30E+00   10.6     0.04457247     -1222.4169185661 -2.96E-01
    12 Broy./Diag. 0.30E+00   10.6     0.04434307     -1222.8368574447 -4.20E-01
    13 Broy./Diag. 0.30E+00   10.6     0.01077461     -1222.5583609420  2.78E-01
    14 Broy./Diag. 0.30E+00   10.6     0.00888892     -1222.7163927372 -1.58E-01
    15 Broy./Diag. 0.30E+00   10.6     0.00697159     -1222.5697099915  1.47E-01
    16 Broy./Diag. 0.30E+00   10.6     0.00455818     -1222.6253339713 -5.56E-02
    17 Broy./Diag. 0.30E+00   10.6     0.00250130     -1222.6106545842  1.47E-02
    18 Broy./Diag. 0.30E+00   10.6     0.00107515     -1222.6275538306 -1.69E-02
    19 Broy./Diag. 0.30E+00   10.6     0.00268544     -1222.6332580051 -5.70E-03
    20 Broy./Diag. 0.30E+00   10.6     0.00234990     -1222.6357851759 -2.53E-03
    21 Broy./Diag. 0.30E+00   10.6     0.00066944     -1222.6354292532  3.56E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00098703     -1222.6351349032  2.94E-04
    23 Broy./Diag. 0.30E+00   10.6     0.00062740     -1222.6327345357  2.40E-03
    24 Broy./Diag. 0.30E+00   10.6     0.00081767     -1222.6257139088  7.02E-03
    25 Broy./Diag. 0.30E+00   10.6     0.00018513     -1222.6281475831 -2.43E-03
    26 Broy./Diag. 0.30E+00   10.6     0.00085696     -1222.6291502298 -1.00E-03
    27 Broy./Diag. 0.30E+00   10.6     0.00023351     -1222.6276412513  1.51E-03
    28 Broy./Diag. 0.30E+00   10.6     0.00019107     -1222.6303999560 -2.76E-03
    29 Broy./Diag. 0.30E+00   10.6     0.00030584     -1222.6304641470 -6.42E-05
    30 Broy./Diag. 0.30E+00   10.6     0.00007416     -1222.6309190267 -4.55E-04
    31 Broy./Diag. 0.30E+00   10.6     0.00005392     -1222.6316816130 -7.63E-04
    32 Broy./Diag. 0.30E+00   10.6     0.00006983     -1222.6321889248 -5.07E-04
    33 Broy./Diag. 0.30E+00   10.6     0.00001922     -1222.6323511151 -1.62E-04

  *** SCF run converged in    33 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000880577
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    611.12984423970011
  Hartree energy:                                             423.14860580590891
  Exchange-correlation energy:                               -168.41963256693040
  Dispersion energy:                                           -0.15559945489716

  Total energy:                                             -1222.63235111508129

   Calculate PDOS at iteration step                                  2
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                  2
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               6.2044779011

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  Ideal and single determinant S**2 :                    0.000000       0.578195

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Cu       1         5.492242     5.482056     0.025702     0.010186
       2     Cu       2         5.499949     5.481227     0.018824     0.018722
       3     Cu       3         5.530733     5.436503     0.032765     0.094230
       4     Cu       4         5.481520     5.487891     0.030589    -0.006371
       5     Cu       5         5.499364     5.485378     0.015258     0.013986
       6     Cu       6         5.429634     5.546139     0.024227    -0.116504
       7     Fe       7         8.166423     7.290483     0.543094     0.875940
       8     Fe       8         8.156228     7.300122     0.543650     0.856106
       9     Fe       9         8.172713     7.289558     0.537729     0.883155
      10     Fe      10         7.292108     8.168167     0.539725    -0.876059
      11     Fe      11         7.285134     8.150275     0.564591    -0.865142
      12     Fe      12         7.277836     8.161069     0.561096    -0.883233
      13     O       13         3.125148     3.173346    -0.298494    -0.048198
      14     O       14         3.119217     3.158880    -0.278097    -0.039663
      15     O       15         3.155461     3.171973    -0.327434    -0.016512
      16     O       16         3.179960     3.129404    -0.309363     0.050556
      17     O       17         3.170175     3.126269    -0.296443     0.043906
      18     O       18         3.151476     3.143337    -0.294813     0.008139
      19     O       19         3.138325     3.137766    -0.276091     0.000559
      20     O       20         3.126772     3.162616    -0.289388    -0.035843
      21     O       21         3.101749     3.129883    -0.231632    -0.028134
      22     O       22         3.126715     3.132001    -0.258716    -0.005286
      23     O       23         3.158168     3.128461    -0.286629     0.029707
      24     O       24         3.162949     3.127197    -0.290146     0.035753
 # Total charge and spin      117.000000   117.000000     0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.631385469857378

 --------  Informations at step =     2 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6313854699
  Real energy change         =        -0.0016275914
  Predicted change in energy =        -0.0451694676
  Scaling factor             =         0.0000000000
  Step size                  =         0.2639895590
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              370.799

  Convergence check :
  Max. step size             =         0.2639895590
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0961316890
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0586967795
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0201821154
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      3
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.98431484     -1222.5546822449 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6    10.99171430     -1224.9716692544 -2.42E+00
     3 Broy./Diag. 0.30E+00   10.6    10.97516905     -1220.0709354744  4.90E+00
     4 Broy./Diag. 0.30E+00   10.6     0.97331476     -1202.5976754596  1.75E+01
     5 Broy./Diag. 0.30E+00   10.6     0.99552877     -1229.0329151709 -2.64E+01
     6 Broy./Diag. 0.30E+00   10.6     0.90096139     -1221.3810093064  7.65E+00
     7 Broy./Diag. 0.30E+00   10.6     0.93761882     -1217.3364810186  4.04E+00
     8 Broy./Diag. 0.30E+00   10.6     0.88970223     -1218.0735099672 -7.37E-01
     9 Broy./Diag. 0.30E+00   10.6     0.79256453     -1215.0839494086  2.99E+00
    10 Broy./Diag. 0.30E+00   10.6     0.84338947     -1220.7419580527 -5.66E+00
    11 Broy./Diag. 0.30E+00   10.6     0.47616452     -1223.4784592099 -2.74E+00
    12 Broy./Diag. 0.30E+00   10.6     0.39222122     -1222.7604749443  7.18E-01
    13 Broy./Diag. 0.30E+00   10.6     0.04252389     -1221.4153275745  1.35E+00
    14 Broy./Diag. 0.30E+00   10.6     0.04606438     -1223.0809188950 -1.67E+00
    15 Broy./Diag. 0.30E+00   10.6     0.05379547     -1222.8956439985  1.85E-01
    16 Broy./Diag. 0.30E+00   10.6     0.01816594     -1222.6405737409  2.55E-01
    17 Broy./Diag. 0.30E+00   10.6     0.02568258     -1222.6709261385 -3.04E-02
    18 Broy./Diag. 0.30E+00   10.6     0.01132473     -1222.5798444219  9.11E-02
    19 Broy./Diag. 0.30E+00   10.6     0.01176555     -1222.6113509482 -3.15E-02
    20 Broy./Diag. 0.30E+00   10.6     0.00903511     -1222.5773368530  3.40E-02
    21 Broy./Diag. 0.30E+00   10.6     0.00524793     -1222.6517686290 -7.44E-02
    22 Broy./Diag. 0.30E+00   10.6     0.00622967     -1222.6309238643  2.08E-02
    23 Broy./Diag. 0.30E+00   10.6     0.00345582     -1222.6049907342  2.59E-02
    24 Broy./Diag. 0.30E+00   10.6     0.00360489     -1222.6247037125 -1.97E-02
    25 Broy./Diag. 0.30E+00   10.6     0.00150185     -1222.6407750148 -1.61E-02
    26 Broy./Diag. 0.30E+00   10.6     0.00136047     -1222.6370963654  3.68E-03
    27 Broy./Diag. 0.30E+00   10.6     0.00106289     -1222.6360414069  1.05E-03
    28 Broy./Diag. 0.30E+00   10.6     0.00104641     -1222.6456048767 -9.56E-03
    29 Broy./Diag. 0.30E+00   10.6     0.00060779     -1222.6437693214  1.84E-03
    30 Broy./Diag. 0.30E+00   10.6     0.00029601     -1222.6429550280  8.14E-04
    31 Broy./Diag. 0.30E+00   10.6     0.00022894     -1222.6421671125  7.88E-04
    32 Broy./Diag. 0.30E+00   10.6     0.00079139     -1222.6443465370 -2.18E-03
    33 Broy./Diag. 0.30E+00   10.6     0.00027580     -1222.6434375421  9.09E-04
    34 Broy./Diag. 0.30E+00   10.6     0.00031237     -1222.6436667261 -2.29E-04
    35 Broy./Diag. 0.30E+00   10.6     0.00030793     -1222.6439269957 -2.60E-04
    36 Broy./Diag. 0.30E+00   10.6     0.00009098     -1222.6439873856 -6.04E-05
    37 Broy./Diag. 0.30E+00   10.6     0.00005102     -1222.6442718013 -2.84E-04
    38 Broy./Diag. 0.30E+00   10.6     0.00009033     -1222.6444123512 -1.41E-04
    39 Broy./Diag. 0.30E+00   10.6     0.00008415     -1222.6444301284 -1.78E-05
    40 Broy./Diag. 0.30E+00   10.6     0.00002824     -1222.6444410897 -1.10E-05

  *** SCF run converged in    40 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000921140
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    611.06595582438410
  Hartree energy:                                             423.18949083619998
  Exchange-correlation energy:                               -168.40867893907398
  Dispersion energy:                                           -0.15563967271892

  Total energy:                                             -1222.64444108966586

   Calculate PDOS at iteration step                                  3
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                  3
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               6.2216657037

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  Ideal and single determinant S**2 :                    0.000000       0.729709

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Cu       1         5.485568     5.488905     0.025527    -0.003337
       2     Cu       2         5.480725     5.491134     0.028141    -0.010410
       3     Cu       3         5.544182     5.430864     0.024954     0.113319
       4     Cu       4         5.491460     5.488730     0.019810     0.002730
       5     Cu       5         5.480625     5.488051     0.031324    -0.007425
       6     Cu       6         5.433240     5.534315     0.032445    -0.101075
       7     Fe       7         8.159773     7.285571     0.554656     0.874202
       8     Fe       8         8.150618     7.291189     0.558193     0.859429
       9     Fe       9         8.173675     7.281991     0.544334     0.891685
      10     Fe      10         7.284539     8.162032     0.553428    -0.877493
      11     Fe      11         7.287837     8.155413     0.556751    -0.867576
      12     Fe      12         7.281275     8.159179     0.559547    -0.877904
      13     O       13         3.118412     3.152707    -0.271118    -0.034295
      14     O       14         3.132938     3.165095    -0.298033    -0.032157
      15     O       15         3.123378     3.107076    -0.230454     0.016303
      16     O       16         3.147198     3.112803    -0.260001     0.034395
      17     O       17         3.148765     3.122887    -0.271652     0.025878
      18     O       18         3.140179     3.142145    -0.282324    -0.001966
      19     O       19         3.150348     3.164761    -0.315108    -0.014413
      20     O       20         3.119005     3.165073    -0.284078    -0.046067
      21     O       21         3.141492     3.198130    -0.339622    -0.056637
      22     O       22         3.168333     3.153505    -0.321837     0.014828
      23     O       23         3.177787     3.131996    -0.309783     0.045791
      24     O       24         3.178648     3.126450    -0.305098     0.052199
 # Total charge and spin      117.000000   117.000000    -0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.644402708431016

 --------  Informations at step =     3 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6444027084
  Real energy change         =        -0.0130172386
  Predicted change in energy =        -0.0413127939
  Scaling factor             =         0.0000000000
  Step size                  =         0.2622350072
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              444.505

  Convergence check :
  Max. step size             =         0.2622350072
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0665466526
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0641806580
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0201598814
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      4
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.69717830     -1222.4391677593 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.98722406     -1225.0884216123 -2.65E+00
     3 Broy./Diag. 0.30E+00   10.6     1.00494601     -1209.7438939869  1.53E+01
     4 Broy./Diag. 0.30E+00   10.6     0.92495037     -1219.3813941875 -9.64E+00
     5 Broy./Diag. 0.30E+00   10.6     0.93634153     -1220.7503312455 -1.37E+00
     6 Broy./Diag. 0.30E+00   10.6     0.88070630     -1219.6938990643  1.06E+00
     7 Broy./Diag. 0.30E+00   10.6     0.47562502     -1222.0436927172 -2.35E+00
     8 Broy./Diag. 0.30E+00   10.6     0.04987585     -1222.6728178488 -6.29E-01
     9 Broy./Diag. 0.30E+00   10.6     0.01287985     -1222.6791797494 -6.36E-03
    10 Broy./Diag. 0.30E+00   10.6     0.05966625     -1222.5163482669  1.63E-01
    11 Broy./Diag. 0.30E+00   10.6     0.05329864     -1222.7160351078 -2.00E-01
    12 Broy./Diag. 0.30E+00   10.6     0.01280437     -1222.4868221693  2.29E-01
    13 Broy./Diag. 0.30E+00   10.6     0.00517080     -1222.6482994573 -1.61E-01
    14 Broy./Diag. 0.30E+00   10.6     0.00963085     -1222.5982167589  5.01E-02
    15 Broy./Diag. 0.30E+00   10.6     0.00204085     -1222.6010340589 -2.82E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00450657     -1222.6023878558 -1.35E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00112281     -1222.6070934606 -4.71E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00132210     -1222.5965401609  1.06E-02
    19 Broy./Diag. 0.30E+00   10.6     0.00063677     -1222.6006336261 -4.09E-03
    20 Broy./Diag. 0.30E+00   10.6     0.00054478     -1222.5941596290  6.47E-03
    21 Broy./Diag. 0.30E+00   10.6     0.00056247     -1222.5966905975 -2.53E-03
    22 Broy./Diag. 0.30E+00   10.6     0.00054774     -1222.5964916572  1.99E-04
    23 Broy./Diag. 0.30E+00   10.6     0.00016984     -1222.5972993486 -8.08E-04
    24 Broy./Diag. 0.30E+00   10.6     0.00037544     -1222.5972983340  1.01E-06
    25 Broy./Diag. 0.30E+00   10.6     0.00014405     -1222.5971558811  1.42E-04
    26 Broy./Diag. 0.30E+00   10.6     0.00013671     -1222.5971134446  4.24E-05
    27 Broy./Diag. 0.30E+00   10.6     0.00011291     -1222.5971396027 -2.62E-05
    28 Broy./Diag. 0.30E+00   10.6     0.00008565     -1222.5970987814  4.08E-05
    29 Broy./Diag. 0.30E+00   10.6     0.00004570     -1222.5969355707  1.63E-04
    30 Broy./Diag. 0.30E+00   10.6     0.00006523     -1222.5969288400  6.73E-06
    31 Broy./Diag. 0.30E+00   10.6     0.00002353     -1222.5969758046 -4.70E-05

  *** SCF run converged in    31 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000002353029
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    611.19688332351279
  Hartree energy:                                             423.10366877686602
  Exchange-correlation energy:                               -168.40610982300328
  Dispersion energy:                                           -0.15584895783222

  Total energy:                                             -1222.59697580459488

   Calculate PDOS at iteration step                                  4
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                  4
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               6.2904311386

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  Ideal and single determinant S**2 :                    0.000000       0.882845

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Cu       1         5.488526     5.492749     0.018725    -0.004223
       2     Cu       2         5.491378     5.493176     0.015446    -0.001798
       3     Cu       3         5.528110     5.454372     0.017518     0.073738
       4     Cu       4         5.484733     5.499049     0.016218    -0.014316
       5     Cu       5         5.490355     5.492246     0.017399    -0.001891
       6     Cu       6         5.450250     5.525530     0.024221    -0.075280
       7     Fe       7         8.160406     7.248163     0.591431     0.912243
       8     Fe       8         8.152178     7.250870     0.596952     0.901308
       9     Fe       9         8.160817     7.240165     0.599019     0.920652
      10     Fe      10         7.243545     8.160057     0.596398    -0.916512
      11     Fe      11         7.295668     8.169876     0.534456    -0.874208
      12     Fe      12         7.283304     8.177200     0.539495    -0.893896
      13     O       13         3.133634     3.178793    -0.312426    -0.045159
      14     O       14         3.135838     3.175667    -0.311505    -0.039830
      15     O       15         3.149033     3.154535    -0.303568    -0.005502
      16     O       16         3.169615     3.130234    -0.299849     0.039381
      17     O       17         3.161068     3.129932    -0.291001     0.031136
      18     O       18         3.151508     3.146146    -0.297654     0.005362
      19     O       19         3.151457     3.151279    -0.302736     0.000178
      20     O       20         3.136138     3.167191    -0.303329    -0.031053
      21     O       21         3.136949     3.173893    -0.310841    -0.036944
      22     O       22         3.163406     3.154236    -0.317641     0.009170
      23     O       23         3.137988     3.118383    -0.256371     0.019604
      24     O       24         3.144099     3.116259    -0.260358     0.027840
 # Total charge and spin      117.000000   117.000000    -0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.596920529194904

 --------  Informations at step =     4 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.5969205292
  Real energy change         =         0.0474821792
  Predicted change in energy =        -0.0509134918
  Scaling factor             =         0.0000000000
  Step size                  =         0.3564095505
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              349.301

  Convergence check :
  Max. step size             =         0.3564095505
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1064759569
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.1373817342
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0342880867
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      5
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.67974991     -1222.4769436914 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.98224842     -1224.6571061861 -2.18E+00
     3 Broy./Diag. 0.30E+00   10.6     0.96825338     -1212.5706956443  1.21E+01
     4 Broy./Diag. 0.30E+00   10.6     0.89861971     -1221.3153475424 -8.74E+00
     5 Broy./Diag. 0.30E+00   10.6     0.87419422     -1221.1562761553  1.59E-01
     6 Broy./Diag. 0.30E+00   10.6     0.07124892     -1222.4325467545 -1.28E+00
     7 Broy./Diag. 0.30E+00   10.6     0.01113493     -1222.6106007150 -1.78E-01
     8 Broy./Diag. 0.30E+00   10.6     0.01889919     -1222.5731513521  3.74E-02
     9 Broy./Diag. 0.30E+00   10.6     0.00730462     -1222.7076410206 -1.34E-01
    10 Broy./Diag. 0.30E+00   10.6     0.00434002     -1222.6737946607  3.38E-02
    11 Broy./Diag. 0.30E+00   10.6     0.00395239     -1222.6651221524  8.67E-03
    12 Broy./Diag. 0.30E+00   10.6     0.01108948     -1222.6699222692 -4.80E-03
    13 Broy./Diag. 0.30E+00   10.6     0.00261752     -1222.6236195606  4.63E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00408950     -1222.6505252492 -2.69E-02
    15 Broy./Diag. 0.30E+00   10.6     0.00098965     -1222.6350812100  1.54E-02
    16 Broy./Diag. 0.30E+00   10.6     0.00117481     -1222.6481418110 -1.31E-02
    17 Broy./Diag. 0.30E+00   10.6     0.00107818     -1222.6385572629  9.58E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00074712     -1222.6455291466 -6.97E-03
    19 Broy./Diag. 0.30E+00   10.6     0.00050392     -1222.6437092102  1.82E-03
    20 Broy./Diag. 0.30E+00   10.6     0.00070085     -1222.6470874692 -3.38E-03
    21 Broy./Diag. 0.30E+00   10.6     0.00047729     -1222.6458045345  1.28E-03
    22 Broy./Diag. 0.30E+00   10.6     0.00011048     -1222.6463579551 -5.53E-04
    23 Broy./Diag. 0.30E+00   10.6     0.00026086     -1222.6462133410  1.45E-04
    24 Broy./Diag. 0.30E+00   10.6     0.00045158     -1222.6462572290 -4.39E-05
    25 Broy./Diag. 0.30E+00   10.6     0.00008743     -1222.6466745733 -4.17E-04
    26 Broy./Diag. 0.30E+00   10.6     0.00017933     -1222.6465306622  1.44E-04
    27 Broy./Diag. 0.30E+00   10.6     0.00007639     -1222.6464746962  5.60E-05
    28 Broy./Diag. 0.30E+00   10.6     0.00005068     -1222.6461471263  3.28E-04
    29 Broy./Diag. 0.30E+00   10.6     0.00004596     -1222.6460666034  8.05E-05
    30 Broy./Diag. 0.30E+00   10.6     0.00004095     -1222.6461472560 -8.07E-05
    31 Broy./Diag. 0.30E+00   10.6     0.00001726     -1222.6459578510  1.89E-04

  *** SCF run converged in    31 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000001970653
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.99029327071617
  Hartree energy:                                             423.23369497820721
  Exchange-correlation energy:                               -168.37857420614182
  Dispersion energy:                                           -0.15580276579681

  Total energy:                                             -1222.64595785097731

   Calculate PDOS at iteration step                                  5
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                  5
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               6.2920048237

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  Ideal and single determinant S**2 :                    0.000000       2.027076

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Cu       1         5.491369     5.485467     0.023164     0.005902
       2     Cu       2         5.498315     5.484010     0.017675     0.014306
       3     Cu       3         5.519843     5.453883     0.026274     0.065960
       4     Cu       4         5.483536     5.489328     0.027136    -0.005792
       5     Cu       5         5.500373     5.484416     0.015211     0.015957
       6     Cu       6         5.437593     5.537585     0.024822    -0.099993
       7     Fe       7         8.163391     7.261763     0.574846     0.901628
       8     Fe       8         8.155967     7.269042     0.574991     0.886925
       9     Fe       9         8.165303     7.255657     0.579041     0.909646
      10     Fe      10         7.259167     8.164650     0.576183    -0.905483
      11     Fe      11         7.261759     8.152431     0.585810    -0.890672
      12     Fe      12         7.258460     8.161451     0.580089    -0.902992
      13     O       13         3.129446     3.174807    -0.304253    -0.045361
      14     O       14         3.125118     3.163218    -0.288336    -0.038100
      15     O       15         3.160207     3.178927    -0.339134    -0.018719
      16     O       16         3.185903     3.138797    -0.324700     0.047106
      17     O       17         3.177373     3.133052    -0.310425     0.044321
      18     O       18         3.159645     3.149741    -0.309386     0.009904
      19     O       19         3.148026     3.148418    -0.296444    -0.000392
      20     O       20         3.137646     3.169298    -0.306944    -0.031652
      21     O       21         3.115152     3.140743    -0.255895    -0.025590
      22     O       22         3.137156     3.140091    -0.277247    -0.002936
      23     O       23         3.163425     3.132587    -0.296012     0.030837
      24     O       24         3.165828     3.130637    -0.296465     0.035191
 # Total charge and spin      117.000000   117.000000    -0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.645113493179679

 --------  Informations at step =     5 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6451134932
  Real energy change         =        -0.0481929640
  Predicted change in energy =        -0.0760223474
  Scaling factor             =         0.0000000000
  Step size                  =         0.2323141773
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              350.030

  Convergence check :
  Max. step size             =         0.2323141773
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0779908152
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0784890974
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0195344215
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      6
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.98211373     -1222.1987535425 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6    10.98811812     -1227.8223052304 -5.62E+00
     3 Broy./Diag. 0.30E+00   10.6    10.97435127     -1216.5388890932  1.13E+01
     4 Broy./Diag. 0.30E+00   10.6     0.98302834     -1201.2548556364  1.53E+01
     5 Broy./Diag. 0.30E+00   10.6     0.93974938     -1226.3570427451 -2.51E+01
     6 Broy./Diag. 0.30E+00   10.6     0.94646763     -1223.3334275101  3.02E+00
     7 Broy./Diag. 0.30E+00   10.6     0.92533790     -1216.8777013441  6.46E+00
     8 Broy./Diag. 0.30E+00   10.6     0.89305913     -1220.7767996129 -3.90E+00
     9 Broy./Diag. 0.30E+00   10.6     0.77742407     -1216.9078081958  3.87E+00
    10 Broy./Diag. 0.30E+00   10.6     0.57807741     -1221.7999035768 -4.89E+00
    11 Broy./Diag. 0.30E+00   10.6     0.08171060     -1220.4124948702  1.39E+00
    12 Broy./Diag. 0.30E+00   10.6     0.05529725     -1222.4536643447 -2.04E+00
    13 Broy./Diag. 0.30E+00   10.6     0.66473284     -1221.6356782289  8.18E-01
    14 Broy./Diag. 0.30E+00   10.6     0.69004547     -1223.2346921766 -1.60E+00
    15 Broy./Diag. 0.30E+00   10.6     0.04553706     -1221.4360341845  1.80E+00
    16 Broy./Diag. 0.30E+00   10.6     0.04347675     -1222.1110719154 -6.75E-01
    17 Broy./Diag. 0.30E+00   10.6     0.02441233     -1222.1381198670 -2.70E-02
    18 Broy./Diag. 0.30E+00   10.6     0.01733223     -1222.5836657592 -4.46E-01
    19 Broy./Diag. 0.30E+00   10.6     0.02345519     -1222.4436818078  1.40E-01
    20 Broy./Diag. 0.30E+00   10.6     0.00560920     -1222.4498670498 -6.19E-03
    21 Broy./Diag. 0.30E+00   10.6     0.00461909     -1222.4952844708 -4.54E-02
    22 Broy./Diag. 0.30E+00   10.7     0.00311056     -1222.4760566666  1.92E-02
    23 Broy./Diag. 0.30E+00   10.6     0.00379046     -1222.5109213763 -3.49E-02
    24 Broy./Diag. 0.30E+00   10.6     0.00498696     -1222.5164178662 -5.50E-03
    25 Broy./Diag. 0.30E+00   10.6     0.00165024     -1222.4964290801  2.00E-02
    26 Broy./Diag. 0.30E+00   10.6     0.00392080     -1222.4916121655  4.82E-03
    27 Broy./Diag. 0.30E+00   10.6     0.00203745     -1222.4960420691 -4.43E-03
    28 Broy./Diag. 0.30E+00   10.6     0.00452006     -1222.5001535177 -4.11E-03
    29 Broy./Diag. 0.30E+00   10.6     0.00161765     -1222.4980498521  2.10E-03
    30 Broy./Diag. 0.30E+00   10.6     0.00212967     -1222.5000867540 -2.04E-03
    31 Broy./Diag. 0.30E+00   10.6     0.00106911     -1222.5014489643 -1.36E-03
    32 Broy./Diag. 0.30E+00   10.6     0.00081686     -1222.5073237830 -5.87E-03
    33 Broy./Diag. 0.30E+00   10.7     0.00059050     -1222.5057357131  1.59E-03
    34 Broy./Diag. 0.30E+00   10.6     0.00030471     -1222.5087989834 -3.06E-03
    35 Broy./Diag. 0.30E+00   10.6     0.00043116     -1222.5071657529  1.63E-03
    36 Broy./Diag. 0.30E+00   10.6     0.00064331     -1222.5072016509 -3.59E-05
    37 Broy./Diag. 0.30E+00   10.6     0.00011020     -1222.5075800536 -3.78E-04
    38 Broy./Diag. 0.30E+00   10.6     0.00031600     -1222.5076485079 -6.85E-05
    39 Broy./Diag. 0.30E+00   10.6     0.00015238     -1222.5082784571 -6.30E-04
    40 Broy./Diag. 0.30E+00   10.6     0.00023051     -1222.5083308227 -5.24E-05
    41 Broy./Diag. 0.30E+00   10.6     0.00115952     -1222.5078502122  4.81E-04
    42 Broy./Diag. 0.30E+00   10.6     0.00071935     -1222.5058568502  1.99E-03
    43 Broy./Diag. 0.30E+00   10.6     0.00131927     -1222.5062788542 -4.22E-04
    44 Broy./Diag. 0.30E+00   10.7     0.00043426     -1222.5072080274 -9.29E-04
    45 Broy./Diag. 0.30E+00   10.6     0.00014149     -1222.5062105825  9.97E-04
    46 Broy./Diag. 0.30E+00   10.6     0.00047585     -1222.5062413145 -3.07E-05
    47 Broy./Diag. 0.30E+00   10.6     0.00039669     -1222.5050878055  1.15E-03
    48 Broy./Diag. 0.30E+00   10.6     0.00067410     -1222.5055189054 -4.31E-04
    49 Broy./Diag. 0.30E+00   10.6     0.00061076     -1222.5059068196 -3.88E-04
    50 Broy./Diag. 0.30E+00   10.6     0.00210345     -1222.5056060209  3.01E-04
    51 Broy./Diag. 0.30E+00   10.6     0.00084281     -1222.5040844695  1.52E-03
    52 Broy./Diag. 0.30E+00   10.6     0.00098326     -1222.5047819663 -6.97E-04
    53 Broy./Diag. 0.30E+00   10.6     0.00051311     -1222.5049076130 -1.26E-04
    54 Broy./Diag. 0.30E+00   10.6     0.00034447     -1222.5060797293 -1.17E-03
    55 Broy./Diag. 0.30E+00   10.6     0.00022578     -1222.5057374240  3.42E-04
    56 Broy./Diag. 0.30E+00   10.7     0.00023342     -1222.5060725118 -3.35E-04
    57 Broy./Diag. 0.30E+00   10.6     0.00028489     -1222.5059791455  9.34E-05
    58 Broy./Diag. 0.30E+00   10.6     0.00035783     -1222.5065888835 -6.10E-04
    59 Broy./Diag. 0.30E+00   10.6     0.00048339     -1222.5069023739 -3.13E-04
    60 Broy./Diag. 0.30E+00   10.6     0.00007942     -1222.5074515834 -5.49E-04
    61 Broy./Diag. 0.30E+00   10.7     0.00005421     -1222.5071530557  2.99E-04
    62 Broy./Diag. 0.30E+00   10.6     0.00016064     -1222.5072801045 -1.27E-04
    63 Broy./Diag. 0.30E+00   10.6     0.00010116     -1222.5074656148 -1.86E-04
    64 Broy./Diag. 0.30E+00   10.6     0.00002681     -1222.5073705680  9.50E-05

  *** SCF run converged in    64 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000692663
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    611.73376383735717
  Hartree energy:                                             422.76952318217315
  Exchange-correlation energy:                               -168.51956264020862
  Dispersion energy:                                           -0.15552580654781

  Total energy:                                             -1222.50737056796788

   Calculate PDOS at iteration step                                  6
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                  6
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               6.1753028315

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  Ideal and single determinant S**2 :                    0.000000       0.076033

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Cu       1         5.496735     5.482923     0.020342     0.013811
       2     Cu       2         5.487322     5.485841     0.026837     0.001481
       3     Cu       3         5.554880     5.426846     0.018274     0.128033
       4     Cu       4         5.496279     5.485576     0.018145     0.010704
       5     Cu       5         5.493831     5.488292     0.017876     0.005539
       6     Cu       6         5.442449     5.534132     0.023420    -0.091683
       7     Fe       7         8.164317     7.317902     0.517781     0.846415
       8     Fe       8         8.152984     7.328161     0.518855     0.824824
       9     Fe       9         8.182531     7.315016     0.502453     0.867515
      10     Fe      10         7.310964     8.159661     0.529374    -0.848697
      11     Fe      11         7.290957     8.159049     0.549994    -0.868092
      12     Fe      12         7.279440     8.167489     0.553071    -0.888048
      13     O       13         3.110762     3.133158    -0.243920    -0.022396
      14     O       14         3.129857     3.156259    -0.286116    -0.026401
      15     O       15         3.106791     3.078750    -0.185541     0.028041
      16     O       16         3.143886     3.105108    -0.248995     0.038778
      17     O       17         3.124504     3.124350    -0.248855     0.000154
      18     O       18         3.121870     3.141485    -0.263355    -0.019615
      19     O       19         3.145773     3.154987    -0.300760    -0.009214
      20     O       20         3.104649     3.149128    -0.253777    -0.044479
      21     O       21         3.145020     3.189353    -0.334373    -0.044332
      22     O       22         3.161367     3.147220    -0.308586     0.014147
      23     O       23         3.177943     3.136585    -0.314527     0.041358
      24     O       24         3.174890     3.132729    -0.307619     0.042160
 # Total charge and spin      117.000000   117.000000     0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.507340728022882

 --------  Informations at step =     6 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.5073407280
  Real energy change         =         0.1377727652
  Predicted change in energy =        -0.0682753317
  Scaling factor             =         0.0000000000
  Step size                  =         0.3176046985
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              701.499

  Convergence check :
  Max. step size             =         0.3176046985
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1320027600
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.1652321360
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0538098799
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      7
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.7     0.77010921     -1222.2703346321 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.98684353     -1224.6202820033 -2.35E+00
     3 Broy./Diag. 0.30E+00   10.6     1.01597315     -1214.1054171710  1.05E+01
     4 Broy./Diag. 0.30E+00   10.6     0.92829042     -1219.1380287719 -5.03E+00
     5 Broy./Diag. 0.30E+00   10.6     0.93675818     -1220.6559825093 -1.52E+00
     6 Broy./Diag. 0.30E+00   10.6     0.82925115     -1220.3986903719  2.57E-01
     7 Broy./Diag. 0.30E+00   10.6     0.82711534     -1223.2328514991 -2.83E+00
     8 Broy./Diag. 0.30E+00   10.6     0.05801232     -1222.2281062535  1.00E+00
     9 Broy./Diag. 0.30E+00   10.6     0.03807693     -1222.7102342663 -4.82E-01
    10 Broy./Diag. 0.30E+00   10.6     0.06380919     -1222.3358060914  3.74E-01
    11 Broy./Diag. 0.30E+00   10.6     0.01536255     -1222.6580403006 -3.22E-01
    12 Broy./Diag. 0.30E+00   10.7     0.02761994     -1222.5368406657  1.21E-01
    13 Broy./Diag. 0.30E+00   10.6     0.01198659     -1222.6212926479 -8.45E-02
    14 Broy./Diag. 0.30E+00   10.6     0.02124173     -1222.5984864001  2.28E-02
    15 Broy./Diag. 0.30E+00   10.6     0.00408132     -1222.6513134625 -5.28E-02
    16 Broy./Diag. 0.30E+00   10.6     0.00895157     -1222.5989001041  5.24E-02
    17 Broy./Diag. 0.30E+00   10.6     0.00296261     -1222.6508155714 -5.19E-02
    18 Broy./Diag. 0.30E+00   10.6     0.00241506     -1222.6281309855  2.27E-02
    19 Broy./Diag. 0.30E+00   10.6     0.00098137     -1222.6359639300 -7.83E-03
    20 Broy./Diag. 0.30E+00   10.6     0.00120499     -1222.6394914743 -3.53E-03
    21 Broy./Diag. 0.30E+00   10.6     0.00045722     -1222.6368627796  2.63E-03
    22 Broy./Diag. 0.30E+00   10.6     0.00063284     -1222.6365666064  2.96E-04
    23 Broy./Diag. 0.30E+00   10.6     0.00028925     -1222.6336478170  2.92E-03
    24 Broy./Diag. 0.30E+00   10.6     0.00030857     -1222.6358971406 -2.25E-03
    25 Broy./Diag. 0.30E+00   10.6     0.00012979     -1222.6358731524  2.40E-05
    26 Broy./Diag. 0.30E+00   10.6     0.00013496     -1222.6360439276 -1.71E-04
    27 Broy./Diag. 0.30E+00   10.6     0.00023212     -1222.6356912375  3.53E-04
    28 Broy./Diag. 0.30E+00   10.6     0.00018875     -1222.6361592681 -4.68E-04
    29 Broy./Diag. 0.30E+00   10.6     0.00009882     -1222.6358943663  2.65E-04
    30 Broy./Diag. 0.30E+00   10.6     0.00005291     -1222.6356001811  2.94E-04
    31 Broy./Diag. 0.30E+00   10.6     0.00003121     -1222.6356337930 -3.36E-05
    32 Broy./Diag. 0.30E+00   10.6     0.00001975     -1222.6356942519 -6.05E-05

  *** SCF run converged in    32 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000001305935
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    611.08740705218747
  Hartree energy:                                             423.17266836205800
  Exchange-correlation energy:                               -168.40450441117281
  Dispersion energy:                                           -0.15569612033857

  Total energy:                                             -1222.63569425187507

   Calculate PDOS at iteration step                                  7
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                  7
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               6.2413297925

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  Ideal and single determinant S**2 :                    0.000000       2.798469

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Cu       1         5.484943     5.492929     0.022128    -0.007986
       2     Cu       2         5.485649     5.496660     0.017692    -0.011011
       3     Cu       3         5.542891     5.436078     0.021031     0.106813
       4     Cu       4         5.483646     5.496937     0.019417    -0.013290
       5     Cu       5         5.486704     5.483907     0.029389     0.002797
       6     Cu       6         5.440296     5.525769     0.033934    -0.085473
       7     Fe       7         8.160770     7.273333     0.565897     0.887437
       8     Fe       8         8.150605     7.281266     0.568129     0.869339
       9     Fe       9         8.167943     7.265756     0.566301     0.902187
      10     Fe      10         7.279025     8.162441     0.558534    -0.883416
      11     Fe      11         7.281107     8.155617     0.563276    -0.874510
      12     Fe      12         7.274152     8.160801     0.565047    -0.886649
      13     O       13         3.129032     3.173727    -0.302759    -0.044695
      14     O       14         3.132577     3.171945    -0.304523    -0.039368
      15     O       15         3.134560     3.132221    -0.266781     0.002339
      16     O       16         3.153814     3.114003    -0.267817     0.039811
      17     O       17         3.177013     3.140314    -0.317326     0.036699
      18     O       18         3.161817     3.152485    -0.314301     0.009332
      19     O       19         3.145514     3.146804    -0.292318    -0.001291
      20     O       20         3.123576     3.161821    -0.285396    -0.038245
      21     O       21         3.138287     3.181868    -0.320155    -0.043581
      22     O       22         3.163942     3.153894    -0.317836     0.010047
      23     O       23         3.146332     3.119244    -0.265576     0.027088
      24     O       24         3.155806     3.120180    -0.275986     0.035626
 # Total charge and spin      117.000000   117.000000    -0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.635704284954272

 --------  Informations at step =     7 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6357042850
  Real energy change         =        -0.1283635569
  Predicted change in energy =        -0.1718052235
  Scaling factor             =         0.0000000000
  Step size                  =         0.3060164688
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              360.609

  Convergence check :
  Max. step size             =         0.3060164688
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1042490052
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.1126392166
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0251678338
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      8
 --------------------------

  Step is scaled; Scaling factor =  0.63718

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.98348848     -1222.1124167900 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     1.21218048     -1219.4783744332  2.63E+00
     3 Broy./Diag. 0.30E+00   10.6     1.05663853     -1208.0252498737  1.15E+01
     4 Broy./Diag. 0.30E+00   10.6     1.00271680     -1212.2321925973 -4.21E+00
     5 Broy./Diag. 0.30E+00   10.6     0.98675115     -1240.2513936141 -2.80E+01
     6 Broy./Diag. 0.30E+00   10.6     0.97302426     -1218.0952953228  2.22E+01
     7 Broy./Diag. 0.30E+00   10.6     0.96301965     -1224.1365723769 -6.04E+00
     8 Broy./Diag. 0.30E+00   10.6     0.89464222     -1222.2164339812  1.92E+00
     9 Broy./Diag. 0.30E+00   10.6     0.88363837     -1221.9335172448  2.83E-01
    10 Broy./Diag. 0.30E+00   10.6     0.19187799     -1223.4366461817 -1.50E+00
    11 Broy./Diag. 0.30E+00   10.6     0.36548509     -1223.0048278921  4.32E-01
    12 Broy./Diag. 0.30E+00   10.6     0.41390073     -1222.9954358341  9.39E-03
    13 Broy./Diag. 0.30E+00   10.6     0.12779607     -1221.6470993569  1.35E+00
    14 Broy./Diag. 0.30E+00   10.6     0.05776779     -1222.2045554835 -5.57E-01
    15 Broy./Diag. 0.30E+00   10.6     0.08822767     -1222.9899905788 -7.85E-01
    16 Broy./Diag. 0.30E+00   10.6     0.02142040     -1222.4226133985  5.67E-01
    17 Broy./Diag. 0.30E+00   10.6     0.01015631     -1222.4437547434 -2.11E-02
    18 Broy./Diag. 0.30E+00   10.6     0.00706154     -1222.4548795783 -1.11E-02
    19 Broy./Diag. 0.30E+00   10.6     0.00936803     -1222.5414268260 -8.65E-02
    20 Broy./Diag. 0.30E+00   10.6     0.00707798     -1222.5110343602  3.04E-02
    21 Broy./Diag. 0.30E+00   10.8     0.01248771     -1222.5535637283 -4.25E-02
    22 Broy./Diag. 0.30E+00   10.6     0.00309573     -1222.5159928431  3.76E-02
    23 Broy./Diag. 0.30E+00   10.6     0.00659423     -1222.5040366129  1.20E-02
    24 Broy./Diag. 0.30E+00   10.6     0.00642457     -1222.5105138284 -6.48E-03
    25 Broy./Diag. 0.30E+00   10.6     0.00400520     -1222.5643303644 -5.38E-02
    26 Broy./Diag. 0.30E+00   10.6     0.00337684     -1222.5483782668  1.60E-02
    27 Broy./Diag. 0.30E+00   10.6     0.00331471     -1222.5741324724 -2.58E-02
    28 Broy./Diag. 0.30E+00   10.6     0.00229558     -1222.5582998028  1.58E-02
    29 Broy./Diag. 0.30E+00   10.6     0.00036525     -1222.5510710606  7.23E-03
    30 Broy./Diag. 0.30E+00   10.6     0.00068405     -1222.5466411373  4.43E-03
    31 Broy./Diag. 0.30E+00   10.6     0.00037784     -1222.5391615658  7.48E-03
    32 Broy./Diag. 0.30E+00   10.6     0.00248210     -1222.5360224787  3.14E-03
    33 Broy./Diag. 0.30E+00   10.6     0.00074598     -1222.5363638477 -3.41E-04
    34 Broy./Diag. 0.30E+00   10.6     0.00032987     -1222.5371113790 -7.48E-04
    35 Broy./Diag. 0.30E+00   10.6     0.00117288     -1222.5375563402 -4.45E-04
    36 Broy./Diag. 0.30E+00   10.6     0.00105835     -1222.5363814695  1.17E-03
    37 Broy./Diag. 0.30E+00   10.6     0.00041500     -1222.5353181333  1.06E-03
    38 Broy./Diag. 0.30E+00   10.6     0.00039851     -1222.5353005831  1.76E-05
    39 Broy./Diag. 0.30E+00   10.6     0.00041928     -1222.5362545481 -9.54E-04
    40 Broy./Diag. 0.30E+00   10.6     0.00010691     -1222.5366734153 -4.19E-04
    41 Broy./Diag. 0.30E+00   10.6     0.00017868     -1222.5374088350 -7.35E-04
    42 Broy./Diag. 0.30E+00   10.6     0.00039990     -1222.5372054178  2.03E-04
    43 Broy./Diag. 0.30E+00   10.6     0.00023345     -1222.5347821176  2.42E-03
    44 Broy./Diag. 0.30E+00   10.6     0.00010301     -1222.5370844864 -2.30E-03
    45 Broy./Diag. 0.30E+00   10.6     0.00027931     -1222.5365915413  4.93E-04
    46 Broy./Diag. 0.30E+00   10.6     0.00016303     -1222.5356520518  9.39E-04
    47 Broy./Diag. 0.30E+00   10.6     0.00017073     -1222.5358723173 -2.20E-04
    48 Broy./Diag. 0.30E+00   10.6     0.00012000     -1222.5359325236 -6.02E-05
    49 Broy./Diag. 0.30E+00   10.6     0.00009664     -1222.5354771942  4.55E-04
    50 Broy./Diag. 0.30E+00   10.6     0.00012373     -1222.5359838508 -5.07E-04
    51 Broy./Diag. 0.30E+00   10.6     0.00016015     -1222.5359822264  1.62E-06
    52 Broy./Diag. 0.30E+00   10.6     0.00001828     -1222.5359677116  1.45E-05

  *** SCF run converged in    52 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000002564202
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    611.42949329500334
  Hartree energy:                                             422.96182729813739
  Exchange-correlation energy:                               -168.43582890431088
  Dispersion energy:                                           -0.15589027836188

  Total energy:                                             -1222.53596771155867

   Calculate PDOS at iteration step                                  8
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                  8
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               6.3021580614

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  Ideal and single determinant S**2 :                    0.000000       0.424538

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Cu       1         5.495531     5.488496     0.015973     0.007035
       2     Cu       2         5.513474     5.480202     0.006325     0.033272
       3     Cu       3         5.510647     5.463967     0.025385     0.046680
       4     Cu       4         5.488199     5.485062     0.026739     0.003137
       5     Cu       5         5.525380     5.480965    -0.006345     0.044415
       6     Cu       6         5.439744     5.546206     0.014050    -0.106463
       7     Fe       7         8.161564     7.252779     0.585657     0.908785
       8     Fe       8         8.152963     7.257577     0.589461     0.895386
       9     Fe       9         8.166884     7.248734     0.584382     0.918150
      10     Fe      10         7.250469     8.163968     0.585562    -0.913499
      11     Fe      11         7.305691     8.152884     0.541425    -0.847193
      12     Fe      12         7.287898     8.170815     0.541286    -0.882917
      13     O       13         3.132317     3.175646    -0.307962    -0.043329
      14     O       14         3.123836     3.155293    -0.279129    -0.031458
      15     O       15         3.168470     3.204034    -0.372505    -0.035564
      16     O       16         3.197832     3.150371    -0.348203     0.047461
      17     O       17         3.133549     3.123566    -0.257116     0.009983
      18     O       18         3.132187     3.142332    -0.274518    -0.010145
      19     O       19         3.146370     3.150543    -0.296913    -0.004173
      20     O       20         3.145063     3.179121    -0.324184    -0.034058
      21     O       21         3.105991     3.116190    -0.222182    -0.010199
      22     O       22         3.127061     3.131652    -0.258712    -0.004591
      23     O       23         3.139674     3.147149    -0.286823    -0.007475
      24     O       24         3.149205     3.132447    -0.281652     0.016758
 # Total charge and spin      117.000000   117.000000    -0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.535963350968359

 --------  Informations at step =     8 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.5359633510
  Real energy change         =         0.0997409340
  Predicted change in energy =        -0.1210036801
  Scaling factor             =         0.6371845741
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              572.506

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1298522324
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.1275768839
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0428956314
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      9
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.97207951     -1222.3631060776 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     1.35500547     -1221.6169230474  7.46E-01
     3 Broy./Diag. 0.30E+00   10.6     1.32323150     -1218.3705225739  3.25E+00
     4 Broy./Diag. 0.30E+00   10.6     1.00651941     -1233.6679195649 -1.53E+01
     5 Broy./Diag. 0.30E+00   10.6     0.96443295     -1221.5451052476  1.21E+01
     6 Broy./Diag. 0.30E+00   10.6     0.93426513     -1223.3964525535 -1.85E+00
     7 Broy./Diag. 0.30E+00   10.6     0.73891877     -1218.7428071645  4.65E+00
     8 Broy./Diag. 0.30E+00   10.6     0.58415422     -1224.7252825456 -5.98E+00
     9 Broy./Diag. 0.30E+00   10.6     0.16964184     -1221.6922422480  3.03E+00
    10 Broy./Diag. 0.30E+00   10.6     0.08272924     -1221.6756977884  1.65E-02
    11 Broy./Diag. 0.30E+00   10.6     0.11659171     -1222.6515536177 -9.76E-01
    12 Broy./Diag. 0.30E+00   10.6     0.02912144     -1222.5604924487  9.11E-02
    13 Broy./Diag. 0.30E+00   10.6     0.01663385     -1222.3732137255  1.87E-01
    14 Broy./Diag. 0.30E+00   10.6     0.01456504     -1222.9138905257 -5.41E-01
    15 Broy./Diag. 0.30E+00   10.6     0.00318170     -1222.6708979379  2.43E-01
    16 Broy./Diag. 0.30E+00   10.6     0.00233158     -1222.6787721472 -7.87E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00484752     -1222.6775153429  1.26E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00064047     -1222.6438983983  3.36E-02
    19 Broy./Diag. 0.30E+00   10.6     0.00081093     -1222.6586720493 -1.48E-02
    20 Broy./Diag. 0.30E+00   10.6     0.00066143     -1222.6571561643  1.52E-03
    21 Broy./Diag. 0.30E+00   10.6     0.00048281     -1222.6597374149 -2.58E-03
    22 Broy./Diag. 0.30E+00   10.6     0.00033307     -1222.6580794417  1.66E-03
    23 Broy./Diag. 0.30E+00   10.6     0.00011897     -1222.6581748773 -9.54E-05
    24 Broy./Diag. 0.30E+00   10.6     0.00022904     -1222.6590994482 -9.25E-04
    25 Broy./Diag. 0.30E+00   10.6     0.00012459     -1222.6599188687 -8.19E-04
    26 Broy./Diag. 0.30E+00   10.6     0.00013151     -1222.6593051124  6.14E-04
    27 Broy./Diag. 0.30E+00   10.6     0.00009328     -1222.6594050595 -9.99E-05
    28 Broy./Diag. 0.30E+00   10.6     0.00007668     -1222.6594529609 -4.79E-05
    29 Broy./Diag. 0.30E+00   10.6     0.00005176     -1222.6593802743  7.27E-05
    30 Broy./Diag. 0.30E+00   10.6     0.00001743     -1222.6591245831  2.56E-04

  *** SCF run converged in    30 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000001848045
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.92969042103141
  Hartree energy:                                             423.27287711500242
  Exchange-correlation energy:                               -168.37033033229088
  Dispersion energy:                                           -0.15579265767460

  Total energy:                                             -1222.65912458311982

   Calculate PDOS at iteration step                                  9
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                  9
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               6.2848066448

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  Ideal and single determinant S**2 :                    0.000000       2.268114

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Cu       1         5.492569     5.482968     0.024463     0.009602
       2     Cu       2         5.495213     5.480404     0.024383     0.014809
       3     Cu       3         5.522994     5.450245     0.026761     0.072749
       4     Cu       4         5.487802     5.486340     0.025858     0.001462
       5     Cu       5         5.495634     5.489797     0.014569     0.005837
       6     Cu       6         5.437503     5.538314     0.024183    -0.100810
       7     Fe       7         8.165855     7.267186     0.566959     0.898668
       8     Fe       8         8.158605     7.273621     0.567775     0.884984
       9     Fe       9         8.162318     7.253746     0.583935     0.908572
      10     Fe      10         7.266024     8.163681     0.570296    -0.897657
      11     Fe      11         7.254465     8.152461     0.593074    -0.897997
      12     Fe      12         7.255002     8.159022     0.585976    -0.904020
      13     O       13         3.122859     3.159369    -0.282228    -0.036511
      14     O       14         3.129691     3.160008    -0.289699    -0.030317
      15     O       15         3.153174     3.162149    -0.315323    -0.008975
      16     O       16         3.173223     3.132543    -0.305766     0.040680
      17     O       17         3.156889     3.124435    -0.281324     0.032454
      18     O       18         3.148793     3.146436    -0.295229     0.002357
      19     O       19         3.151884     3.160640    -0.312524    -0.008756
      20     O       20         3.130535     3.169782    -0.300318    -0.039247
      21     O       21         3.123059     3.163376    -0.286435    -0.040316
      22     O       22         3.147127     3.143379    -0.290506     0.003747
      23     O       23         3.187586     3.144712    -0.332298     0.042873
      24     O       24         3.181197     3.135384    -0.316581     0.045813
 # Total charge and spin      117.000000   117.000000    -0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.659196923184936

 --------  Informations at step =     9 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6591969232
  Real energy change         =        -0.1232335722
  Predicted change in energy =        -0.1154706191
  Scaling factor             =         0.6371845741
  Step size                  =         0.2734130231
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              339.434

  Convergence check :
  Max. step size             =         0.2734130231
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0891044271
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0295246597
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0097710463
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     10
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.98292600     -1222.3788620247 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     9.10937045     -1221.7064013685  6.72E-01
     3 Broy./Diag. 0.30E+00   10.6     9.04485845     -1203.8321763233  1.79E+01
     4 Broy./Diag. 0.30E+00   10.6     1.10580284     -1217.4573946447 -1.36E+01
     5 Broy./Diag. 0.30E+00   10.6     0.94027951     -1244.7785446886 -2.73E+01
     6 Broy./Diag. 0.30E+00   10.6     0.98245411     -1226.0499801631  1.87E+01
     7 Broy./Diag. 0.30E+00   10.6     0.94807899     -1212.2340312756  1.38E+01
     8 Broy./Diag. 0.30E+00   10.6     0.89973447     -1225.8139985160 -1.36E+01
     9 Broy./Diag. 0.30E+00   10.6     0.87674647     -1225.9788402543 -1.65E-01
    10 Broy./Diag. 0.30E+00   10.6     0.48292822     -1222.0262550855  3.95E+00
    11 Broy./Diag. 0.30E+00   10.6     0.83338757     -1223.0949924944 -1.07E+00
    12 Broy./Diag. 0.30E+00   10.6     0.82397771     -1217.8003921596  5.29E+00
    13 Broy./Diag. 0.30E+00   10.6     0.09501864     -1221.4017010870 -3.60E+00
    14 Broy./Diag. 0.30E+00   10.6     0.08532715     -1222.0316416664 -6.30E-01
    15 Broy./Diag. 0.30E+00   10.6     0.10965393     -1222.2926500134 -2.61E-01
    16 Broy./Diag. 0.30E+00   10.6     0.02828472     -1222.1244379910  1.68E-01
    17 Broy./Diag. 0.30E+00   10.7     0.02592335     -1222.5018912090 -3.77E-01
    18 Broy./Diag. 0.30E+00   10.6     0.02706067     -1222.6514033920 -1.50E-01
    19 Broy./Diag. 0.30E+00   10.6     0.00941993     -1222.4595133345  1.92E-01
    20 Broy./Diag. 0.30E+00   10.6     0.00362718     -1222.5340423610 -7.45E-02
    21 Broy./Diag. 0.30E+00   10.6     0.01066041     -1222.6147962256 -8.08E-02
    22 Broy./Diag. 0.30E+00   10.7     0.00469630     -1222.5440703355  7.07E-02
    23 Broy./Diag. 0.30E+00   10.6     0.00831656     -1222.5487293160 -4.66E-03
    24 Broy./Diag. 0.30E+00   10.6     0.00597790     -1222.5971823054 -4.85E-02
    25 Broy./Diag. 0.30E+00   10.6     0.00243689     -1222.5797546670  1.74E-02
    26 Broy./Diag. 0.30E+00   10.6     0.00193374     -1222.5894794087 -9.72E-03
    27 Broy./Diag. 0.30E+00   10.6     0.00114678     -1222.5942668577 -4.79E-03
    28 Broy./Diag. 0.30E+00   10.7     0.00238108     -1222.5968753692 -2.61E-03
    29 Broy./Diag. 0.30E+00   10.6     0.00068020     -1222.5971455341 -2.70E-04
    30 Broy./Diag. 0.30E+00   10.6     0.00102579     -1222.5950751099  2.07E-03
    31 Broy./Diag. 0.30E+00   10.6     0.00125072     -1222.5923117288  2.76E-03
    32 Broy./Diag. 0.30E+00   10.6     0.00058326     -1222.5902154856  2.10E-03
    33 Broy./Diag. 0.30E+00   10.7     0.00126827     -1222.5878588082  2.36E-03
    34 Broy./Diag. 0.30E+00   10.6     0.00047125     -1222.5870451752  8.14E-04
    35 Broy./Diag. 0.30E+00   10.6     0.00020187     -1222.5868738317  1.71E-04
    36 Broy./Diag. 0.30E+00   10.6     0.00025461     -1222.5860494197  8.24E-04
    37 Broy./Diag. 0.30E+00   10.6     0.00025633     -1222.5862808910 -2.31E-04
    38 Broy./Diag. 0.30E+00   10.6     0.00061769     -1222.5877596871 -1.48E-03
    39 Broy./Diag. 0.30E+00   10.6     0.00036385     -1222.5895687545 -1.81E-03
    40 Broy./Diag. 0.30E+00   10.6     0.00014723     -1222.5928993110 -3.33E-03
    41 Broy./Diag. 0.30E+00   10.6     0.00008791     -1222.5928666636  3.26E-05
    42 Broy./Diag. 0.30E+00   10.6     0.00046626     -1222.5925367895  3.30E-04
    43 Broy./Diag. 0.30E+00   10.6     0.00010091     -1222.5939509694 -1.41E-03
    44 Broy./Diag. 0.30E+00   10.6     0.00005851     -1222.5929132070  1.04E-03
    45 Broy./Diag. 0.30E+00   10.6     0.00003170     -1222.5930955744 -1.82E-04
    46 Broy./Diag. 0.30E+00   10.6     0.00005439     -1222.5932278210 -1.32E-04
    47 Broy./Diag. 0.30E+00   10.6     0.00013298     -1222.5931535314  7.43E-05
    48 Broy./Diag. 0.30E+00   10.6     0.00004665     -1222.5931813084 -2.78E-05
    49 Broy./Diag. 0.30E+00   10.6     0.00001192     -1222.5931661267  1.52E-05

  *** SCF run converged in    49 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000868613
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    611.30289706385452
  Hartree energy:                                             423.04158932851681
  Exchange-correlation energy:                               -168.44644162023465
  Dispersion energy:                                           -0.15564175982928

  Total energy:                                             -1222.59316612667499

   Calculate PDOS at iteration step                                 10
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 10
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               6.2307097978

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  Ideal and single determinant S**2 :                    0.000000       0.245432

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Cu       1         5.477321     5.489941     0.032738    -0.012620
       2     Cu       2         5.485267     5.500265     0.014468    -0.014998
       3     Cu       3         5.569838     5.415841     0.014321     0.153997
       4     Cu       4         5.480130     5.502862     0.017007    -0.022732
       5     Cu       5         5.483384     5.474770     0.041847     0.008614
       6     Cu       6         5.434541     5.534158     0.031300    -0.099617
       7     Fe       7         8.163422     7.289917     0.546661     0.873504
       8     Fe       8         8.147406     7.292544     0.560050     0.854862
       9     Fe       9         8.169221     7.293791     0.536989     0.875430
      10     Fe      10         7.294830     8.159325     0.545845    -0.864495
      11     Fe      11         7.288937     8.163633     0.547429    -0.874696
      12     Fe      12         7.288915     8.164119     0.546966    -0.875205
      13     O       13         3.141287     3.193237    -0.334523    -0.051950
      14     O       14         3.132079     3.178407    -0.310486    -0.046328
      15     O       15         3.117990     3.114937    -0.232928     0.003053
      16     O       16         3.150265     3.107712    -0.257977     0.042553
      17     O       17         3.204928     3.153036    -0.357964     0.051892
      18     O       18         3.148537     3.141451    -0.289988     0.007087
      19     O       19         3.126842     3.114139    -0.240981     0.012704
      20     O       20         3.118792     3.153609    -0.272402    -0.034817
      21     O       21         3.144617     3.183837    -0.328455    -0.039220
      22     O       22         3.158964     3.154406    -0.313370     0.004558
      23     O       23         3.113494     3.098878    -0.212372     0.014616
      24     O       24         3.158993     3.125184    -0.284176     0.033809
 # Total charge and spin      117.000000   117.000000     0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.593130640669187

 --------  Informations at step =    10 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.5931306407
  Real energy change         =         0.0660662825
  Predicted change in energy =        -0.0269497035
  Scaling factor             =         0.6371845741
  Step size                  =         0.2711341376
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              541.796

  Convergence check :
  Max. step size             =         0.2711341376
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0855098313
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.1165766398
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0387869082
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     11
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.76264608     -1222.4943728283 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     2.13019968     -1228.0855137703 -5.59E+00
     3 Broy./Diag. 0.30E+00   10.6     2.09113161     -1206.2193736368  2.19E+01
     4 Broy./Diag. 0.30E+00   10.6     0.94650484     -1215.2106055810 -8.99E+00
     5 Broy./Diag. 0.30E+00   10.6     0.91577247     -1210.6076611754  4.60E+00
     6 Broy./Diag. 0.30E+00   10.6     0.91685734     -1224.2253181172 -1.36E+01
     7 Broy./Diag. 0.30E+00   10.6     0.89490709     -1220.4553151578  3.77E+00
     8 Broy./Diag. 0.30E+00   10.6     0.06213969     -1221.2248513932 -7.70E-01
     9 Broy./Diag. 0.30E+00   10.6     0.01114997     -1222.2674958022 -1.04E+00
    10 Broy./Diag. 0.30E+00   10.6     0.01603692     -1222.3359464460 -6.85E-02
    11 Broy./Diag. 0.30E+00   10.6     0.01120073     -1222.6313827587 -2.95E-01
    12 Broy./Diag. 0.30E+00   10.6     0.01296125     -1222.6612681122 -2.99E-02
    13 Broy./Diag. 0.30E+00   10.6     0.00467113     -1222.6096846887  5.16E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00484332     -1222.6643929439 -5.47E-02
    15 Broy./Diag. 0.30E+00   10.6     0.00383049     -1222.7005822333 -3.62E-02
    16 Broy./Diag. 0.30E+00   10.6     0.00190662     -1222.6289921779  7.16E-02
    17 Broy./Diag. 0.30E+00   10.6     0.00096245     -1222.6612071275 -3.22E-02
    18 Broy./Diag. 0.30E+00   10.6     0.00045299     -1222.6584001526  2.81E-03
    19 Broy./Diag. 0.30E+00   10.6     0.00033939     -1222.6595263523 -1.13E-03
    20 Broy./Diag. 0.30E+00   10.6     0.00021478     -1222.6553881344  4.14E-03
    21 Broy./Diag. 0.30E+00   10.6     0.00026294     -1222.6562601336 -8.72E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00039194     -1222.6578057640 -1.55E-03
    23 Broy./Diag. 0.30E+00   10.6     0.00006727     -1222.6559514359  1.85E-03
    24 Broy./Diag. 0.30E+00   10.6     0.00012593     -1222.6558590644  9.24E-05
    25 Broy./Diag. 0.30E+00   10.6     0.00009636     -1222.6565137468 -6.55E-04
    26 Broy./Diag. 0.30E+00   10.6     0.00011739     -1222.6562656622  2.48E-04
    27 Broy./Diag. 0.30E+00   10.6     0.00004252     -1222.6565723966 -3.07E-04
    28 Broy./Diag. 0.30E+00   10.6     0.00003456     -1222.6563841730  1.88E-04
    29 Broy./Diag. 0.30E+00   10.6     0.00005325     -1222.6563896292 -5.46E-06
    30 Broy./Diag. 0.30E+00   10.6     0.00002914     -1222.6565818095 -1.92E-04

  *** SCF run converged in    30 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000001019196
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    611.01020183779633
  Hartree energy:                                             423.22284342987814
  Exchange-correlation energy:                               -168.39841026724429
  Dispersion energy:                                           -0.15564767243459

  Total energy:                                             -1222.65658180948117

   Calculate PDOS at iteration step                                 11
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 11
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               6.2139832370

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  Ideal and single determinant S**2 :                    0.000000       2.479991

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Cu       1         5.482874     5.493759     0.023368    -0.010885
       2     Cu       2         5.487432     5.491272     0.021296    -0.003839
       3     Cu       3         5.543627     5.431027     0.025346     0.112600
       4     Cu       4         5.481165     5.495779     0.023056    -0.014614
       5     Cu       5         5.486575     5.482864     0.030561     0.003712
       6     Cu       6         5.436572     5.527706     0.035722    -0.091134
       7     Fe       7         8.157841     7.278278     0.563882     0.879563
       8     Fe       8         8.151053     7.285320     0.563627     0.865733
       9     Fe       9         8.165440     7.282838     0.551722     0.882602
      10     Fe      10         7.281736     8.161214     0.557049    -0.879478
      11     Fe      11         7.280403     8.152037     0.567560    -0.871634
      12     Fe      12         7.282489     8.161773     0.555738    -0.879284
      13     O       13         3.126793     3.176353    -0.303147    -0.049560
      14     O       14         3.127579     3.168970    -0.296549    -0.041391
      15     O       15         3.135952     3.138503    -0.274455    -0.002551
      16     O       16         3.162424     3.119297    -0.281722     0.043127
      17     O       17         3.180192     3.136432    -0.316624     0.043760
      18     O       18         3.169864     3.156121    -0.325984     0.013743
      19     O       19         3.145288     3.144878    -0.290167     0.000410
      20     O       20         3.126730     3.163970    -0.290700    -0.037240
      21     O       21         3.131308     3.171127    -0.302435    -0.039820
      22     O       22         3.154464     3.148387    -0.302851     0.006077
      23     O       23         3.154236     3.121252    -0.275488     0.032984
      24     O       24         3.147963     3.110844    -0.258806     0.037119
 # Total charge and spin      117.000000   117.000000     0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.656510533143546

 --------  Informations at step =    11 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6565105331
  Real energy change         =        -0.0633798925
  Predicted change in energy =        -0.0850809427
  Scaling factor             =         0.6371845741
  Step size                  =         0.1628361817
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              339.178

  Convergence check :
  Max. step size             =         0.1628361817
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0642734625
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0494245000
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0150884427
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     12
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.98541439     -1222.3298849897 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6    14.10563442     -1213.9407966007  8.39E+00
     3 Broy./Diag. 0.30E+00   10.6    13.99710926     -1231.9817746254 -1.80E+01
     4 Broy./Diag. 0.30E+00   10.6     1.02766780     -1221.6579097258  1.03E+01
     5 Broy./Diag. 0.30E+00   10.6     0.99144733     -1226.7908017777 -5.13E+00
     6 Broy./Diag. 0.30E+00   10.6     0.99383019     -1219.3366540637  7.45E+00
     7 Broy./Diag. 0.30E+00   10.6     0.90686932     -1236.1255724892 -1.68E+01
     8 Broy./Diag. 0.30E+00   10.6     0.91179322     -1219.4837155601  1.66E+01
     9 Broy./Diag. 0.30E+00   10.6     0.90308652     -1219.6612320694 -1.78E-01
    10 Broy./Diag. 0.30E+00   10.6     0.86745654     -1224.3552400131 -4.69E+00
    11 Broy./Diag. 0.30E+00   10.6     0.93723753     -1225.1415224918 -7.86E-01
    12 Broy./Diag. 0.30E+00   10.6     0.93405647     -1221.6649204979  3.48E+00
    13 Broy./Diag. 0.30E+00   10.6     0.85630040     -1217.9685959172  3.70E+00
    14 Broy./Diag. 0.30E+00   10.6     0.87785302     -1220.0994493051 -2.13E+00
    15 Broy./Diag. 0.30E+00   10.6     0.86746408     -1220.9109355094 -8.11E-01
    16 Broy./Diag. 0.30E+00   10.6     0.78770396     -1222.4993483605 -1.59E+00
    17 Broy./Diag. 0.30E+00   10.6     0.55457981     -1222.2520586201  2.47E-01
    18 Broy./Diag. 0.30E+00   10.6     0.11590317     -1222.2029794450  4.91E-02
    19 Broy./Diag. 0.30E+00   10.6     0.15273986     -1221.8525886682  3.50E-01
    20 Broy./Diag. 0.30E+00   10.6     0.10921625     -1222.9485547145 -1.10E+00
    21 Broy./Diag. 0.30E+00   10.6     0.19492926     -1222.3638638074  5.85E-01
    22 Broy./Diag. 0.30E+00   10.6     0.15041562     -1222.8432521596 -4.79E-01
    23 Broy./Diag. 0.30E+00   10.6     0.20737593     -1222.6316980016  2.12E-01
    24 Broy./Diag. 0.30E+00   10.6     0.43060580     -1222.6621993552 -3.05E-02
    25 Broy./Diag. 0.30E+00   10.6     0.04277783     -1222.2747903892  3.87E-01
    26 Broy./Diag. 0.30E+00   10.6     0.03739873     -1222.2577766037  1.70E-02
    27 Broy./Diag. 0.30E+00   10.6     0.04321818     -1222.1989421206  5.88E-02
    28 Broy./Diag. 0.30E+00   10.6     0.08055230     -1222.3320088962 -1.33E-01
    29 Broy./Diag. 0.30E+00   10.6     0.04226109     -1222.6539619425 -3.22E-01
    30 Broy./Diag. 0.30E+00   10.6     0.08356318     -1222.6740039979 -2.00E-02
    31 Broy./Diag. 0.30E+00   10.6     0.37076765     -1222.7069451490 -3.29E-02
    32 Broy./Diag. 0.30E+00   10.6     0.07785217     -1222.5709289042  1.36E-01
    33 Broy./Diag. 0.30E+00   10.6     0.15714607     -1222.7364039246 -1.65E-01
    34 Broy./Diag. 0.30E+00   10.6     0.37817144     -1222.4190247887  3.17E-01
    35 Broy./Diag. 0.30E+00   10.6     0.20848152     -1222.7648522382 -3.46E-01
    36 Broy./Diag. 0.30E+00   10.6     0.13749930     -1222.5118390242  2.53E-01
    37 Broy./Diag. 0.30E+00   10.6     0.56783851     -1222.5334610243 -2.16E-02
    38 Broy./Diag. 0.30E+00   10.6     0.45017618     -1222.5473705560 -1.39E-02
    39 Broy./Diag. 0.30E+00   10.6     0.17759489     -1222.7111612526 -1.64E-01
    40 Broy./Diag. 0.30E+00   10.6     0.61422087     -1222.7795320924 -6.84E-02
    41 Broy./Diag. 0.30E+00   10.6     0.73543405     -1222.4376415230  3.42E-01
    42 Broy./Diag. 0.30E+00   10.6     0.03187386     -1222.2496567225  1.88E-01
    43 Broy./Diag. 0.30E+00   10.6     0.06098137     -1222.4156730030 -1.66E-01
    44 Broy./Diag. 0.30E+00   10.6     0.02397086     -1222.2903208610  1.25E-01
    45 Broy./Diag. 0.30E+00   10.6     0.04194632     -1222.4456734847 -1.55E-01
    46 Broy./Diag. 0.30E+00   10.6     0.25046999     -1222.4931189194 -4.74E-02
    47 Broy./Diag. 0.30E+00   10.7     0.11269158     -1222.2904381180  2.03E-01
    48 Broy./Diag. 0.30E+00   10.6     0.26189887     -1222.4119486005 -1.22E-01
    49 Broy./Diag. 0.30E+00   10.6     0.04464417     -1222.5377784841 -1.26E-01
    50 Broy./Diag. 0.30E+00   10.6     0.09452809     -1222.6822602889 -1.44E-01
    51 Broy./Diag. 0.30E+00   10.6     0.05038288     -1222.7544901251 -7.22E-02
    52 Broy./Diag. 0.30E+00   10.6     0.15343721     -1222.7365050643  1.80E-02
    53 Broy./Diag. 0.30E+00   10.6     0.58980204     -1222.9762397925 -2.40E-01
    54 Broy./Diag. 0.30E+00   10.6     0.58691596     -1222.5634881685  4.13E-01
    55 Broy./Diag. 0.30E+00   10.6     0.58473654     -1222.7209264896 -1.57E-01
    56 Broy./Diag. 0.30E+00   10.6     0.58467195     -1222.6273568106  9.36E-02
    57 Broy./Diag. 0.30E+00   10.6     0.71371770     -1222.5640018289  6.34E-02
    58 Broy./Diag. 0.30E+00   10.6     0.81312136     -1222.0154800209  5.49E-01
    59 Broy./Diag. 0.30E+00   10.6     0.01066962     -1222.6363780032 -6.21E-01
    60 Broy./Diag. 0.30E+00   10.6     0.14864194     -1222.4492618843  1.87E-01
    61 Broy./Diag. 0.30E+00   10.6     0.82786422     -1222.2431192008  2.06E-01
    62 Broy./Diag. 0.30E+00   10.6     0.09508308     -1222.4517133616 -2.09E-01
    63 Broy./Diag. 0.30E+00   10.6     0.05809089     -1222.6592503044 -2.08E-01
    64 Broy./Diag. 0.30E+00   10.6     0.01148988     -1222.8076800019 -1.48E-01
    65 Broy./Diag. 0.30E+00   10.6     0.02090868     -1222.8780147103 -7.03E-02
    66 Broy./Diag. 0.30E+00   10.6     0.81426934     -1222.6176623992  2.60E-01
    67 Broy./Diag. 0.30E+00   10.6     0.84678263     -1220.9364321991  1.68E+00
    68 Broy./Diag. 0.30E+00   10.6     0.83802553     -1220.8584569257  7.80E-02
    69 Broy./Diag. 0.30E+00   10.6     0.02175152     -1221.6934596182 -8.35E-01
    70 Broy./Diag. 0.30E+00   10.6     0.57697458     -1221.5661525547  1.27E-01
    71 Broy./Diag. 0.30E+00   10.6     0.05872723     -1221.3381988801  2.28E-01
    72 Broy./Diag. 0.30E+00   10.6     0.58245096     -1221.7647319203 -4.27E-01
    73 Broy./Diag. 0.30E+00   10.6     0.73969504     -1222.3092107965 -5.44E-01
    74 Broy./Diag. 0.30E+00   10.6     0.23332026     -1222.3881632499 -7.90E-02
    75 Broy./Diag. 0.30E+00   10.6     0.06902234     -1222.5149457659 -1.27E-01
    76 Broy./Diag. 0.30E+00   10.6     0.66864029     -1222.4280417570  8.69E-02
    77 Broy./Diag. 0.30E+00   10.6     0.58981796     -1222.5642774336 -1.36E-01
    78 Broy./Diag. 0.30E+00   10.6     0.12521719     -1222.6752230877 -1.11E-01
    79 Broy./Diag. 0.30E+00   10.6     0.05549401     -1222.5499621462  1.25E-01
    80 Broy./Diag. 0.30E+00   10.6     0.02071399     -1222.5036529131  4.63E-02
    81 Broy./Diag. 0.30E+00   10.7     0.09423749     -1222.4853312676  1.83E-02
    82 Broy./Diag. 0.30E+00   10.6     0.01607634     -1222.4352432962  5.01E-02
    83 Broy./Diag. 0.30E+00   10.6     0.04807500     -1222.4229486195  1.23E-02
    84 Broy./Diag. 0.30E+00   10.6     0.05304968     -1222.4467387648 -2.38E-02
    85 Broy./Diag. 0.30E+00   10.6     0.03999214     -1222.5159289872 -6.92E-02
    86 Broy./Diag. 0.30E+00   10.6     0.59753130     -1222.5544336351 -3.85E-02
    87 Broy./Diag. 0.30E+00   10.6     0.59772633     -1222.4684248156  8.60E-02
    88 Broy./Diag. 0.30E+00   10.6     0.04133020     -1222.5973749926 -1.29E-01
    89 Broy./Diag. 0.30E+00   10.6     0.07665007     -1222.5786379830  1.87E-02
    90 Broy./Diag. 0.30E+00   10.6     0.07043695     -1222.6634812745 -8.48E-02
    91 Broy./Diag. 0.30E+00   10.6     0.04376967     -1222.6299860169  3.35E-02
    92 Broy./Diag. 0.30E+00   10.6     0.06540186     -1222.6569989872 -2.70E-02
    93 Broy./Diag. 0.30E+00   10.6     0.03150784     -1222.5971118463  5.99E-02
    94 Broy./Diag. 0.30E+00   10.6     0.58999499     -1222.6105299377 -1.34E-02
    95 Broy./Diag. 0.30E+00   10.6     0.59112659     -1222.4916090122  1.19E-01
    96 Broy./Diag. 0.30E+00   10.6     0.05403955     -1222.5858887212 -9.43E-02
    97 Broy./Diag. 0.30E+00   10.6     0.01049313     -1222.5279920071  5.79E-02
    98 Broy./Diag. 0.30E+00   10.6     0.02458753     -1222.5497325854 -2.17E-02
    99 Broy./Diag. 0.30E+00   10.6     0.58510936     -1222.5558242560 -6.09E-03
   100 Broy./Diag. 0.30E+00   10.6     0.58472490     -1222.3891136770  1.67E-01
   101 Broy./Diag. 0.30E+00   10.6     0.05338680     -1222.6262202498 -2.37E-01
   102 Broy./Diag. 0.30E+00   10.6     0.08893960     -1222.5641784699  6.20E-02
   103 Broy./Diag. 0.30E+00   10.6     0.05997134     -1222.5487876947  1.54E-02
   104 Broy./Diag. 0.30E+00   10.6     0.01176332     -1222.5178365970  3.10E-02
   105 Broy./Diag. 0.30E+00   10.6     0.06503450     -1222.5403079909 -2.25E-02
   106 Broy./Diag. 0.30E+00   10.6     0.01495748     -1222.4908690765  4.94E-02
   107 Broy./Diag. 0.30E+00   10.6     0.04134577     -1222.4984381842 -7.57E-03
   108 Broy./Diag. 0.30E+00   10.6     0.02761754     -1222.4986051891 -1.67E-04
   109 Broy./Diag. 0.30E+00   10.6     0.59357182     -1222.5156266318 -1.70E-02
   110 Broy./Diag. 0.30E+00   10.6     0.59385681     -1222.3467607145  1.69E-01
   111 Broy./Diag. 0.30E+00   10.6     0.01794522     -1222.5228983484 -1.76E-01
   112 Broy./Diag. 0.30E+00   10.6     0.10707706     -1222.5170472282  5.85E-03
   113 Broy./Diag. 0.30E+00   10.6     0.10883327     -1222.5057357523  1.13E-02
   114 Broy./Diag. 0.30E+00   10.6     0.05193341     -1222.5047297489  1.01E-03
   115 Broy./Diag. 0.30E+00   10.6     0.03693549     -1222.5196367935 -1.49E-02
   116 Broy./Diag. 0.30E+00   10.6     0.08115765     -1222.5016828203  1.80E-02
   117 Broy./Diag. 0.30E+00   10.6     0.07727213     -1222.5188890808 -1.72E-02
   118 Broy./Diag. 0.30E+00   10.6     0.02845229     -1222.5993933693 -8.05E-02
   119 Broy./Diag. 0.30E+00   10.6     0.05980963     -1222.5487338384  5.07E-02
   120 Broy./Diag. 0.30E+00   10.6     0.03240845     -1222.5687260497 -2.00E-02
   121 Broy./Diag. 0.30E+00   10.6     0.15544745     -1222.5630849325  5.64E-03
   122 Broy./Diag. 0.30E+00   10.6     0.02606833     -1222.5786687612 -1.56E-02
   123 Broy./Diag. 0.30E+00   10.6     0.02123503     -1222.5883542613 -9.69E-03
   124 Broy./Diag. 0.30E+00   10.6     0.05001318     -1222.5820128074  6.34E-03
   125 Broy./Diag. 0.30E+00   10.6     0.01277772     -1222.5285659790  5.34E-02
   126 Broy./Diag. 0.30E+00   10.6     0.02441658     -1222.6089908391 -8.04E-02
   127 Broy./Diag. 0.30E+00   10.6     0.04338306     -1222.5594718274  4.95E-02
   128 Broy./Diag. 0.30E+00   10.6     0.59497752     -1222.5480574616  1.14E-02

  Leaving inner SCF loop after reaching   128 steps.


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000002108995
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    611.17413645037936
  Hartree energy:                                             423.13471531231414
  Exchange-correlation energy:                               -168.36541893976042
  Dispersion energy:                                           -0.15592115791068

  Total energy:                                             -1222.54805746155648

 *** WARNING in qs_scf.F:576 :: SCF run NOT converged ***


   Calculate PDOS at iteration step                                 12
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 12
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               6.4510945366

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  Ideal and single determinant S**2 :                    0.000000       0.997682

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Cu       1         5.500590     5.470769     0.028641     0.029822
       2     Cu       2         5.521660     5.469653     0.008687     0.052007
       3     Cu       3         5.497351     5.484107     0.018541     0.013244
       4     Cu       4         5.495161     5.478066     0.026773     0.017096
       5     Cu       5         5.627816     5.463113    -0.090929     0.164703
       6     Cu       6         5.437108     5.552848     0.010044    -0.115740
       7     Fe       7         8.200475     6.495646     1.303879     1.704829
       8     Fe       8         8.168326     7.276144     0.555531     0.892182
       9     Fe       9         7.594194     8.135901     0.269905    -0.541707
      10     Fe      10         7.264676     8.156945     0.578379    -0.892269
      11     Fe      11         7.693839     8.162735     0.143425    -0.468896
      12     Fe      12         7.257119     8.170010     0.572871    -0.912891
      13     O       13         3.093695     2.994501    -0.088196     0.099194
      14     O       14         3.135863     3.141825    -0.277688    -0.005961
      15     O       15         3.182868     3.173774    -0.356642     0.009095
      16     O       16         3.178247     3.147206    -0.325453     0.031041
      17     O       17         3.085713     3.159336    -0.245049    -0.073622
      18     O       18         3.110443     3.133842    -0.244284    -0.023399
      19     O       19         3.169626     3.123978    -0.293604     0.045648
      20     O       20         3.133621     3.178701    -0.312323    -0.045080
      21     O       21         3.105663     3.167279    -0.272941    -0.061616
      22     O       22         3.138665     3.132638    -0.271302     0.006027
      23     O       23         3.197908     3.183169    -0.381077     0.014739
      24     O       24         3.209371     3.147816    -0.357187     0.061555
 # Total charge and spin      117.000000   117.000000     0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1220.525671220153754

 --------  Informations at step =    12 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1220.5256712202
  Real energy change         =         2.1308393130
  Predicted change in energy =        -0.0426507008
  Scaling factor             =         0.6371845741
  Step size                  =         0.3066590570
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =             1380.460

  Convergence check :
  Max. step size             =         0.3066590570
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1070338950
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.3438126177
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0728346016
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     13
 --------------------------

  Step is scaled; Scaling factor =  0.36228

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6    37.22382061     -1220.2172121510 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6    54.70258426     -1149.9141081626  7.03E+01
     3 Broy./Diag. 0.30E+00   10.6    53.61100288     -1122.7360637511  2.72E+01
     4 Broy./Diag. 0.30E+00   10.6    13.29458625     -1117.8828094455  4.85E+00
     5 Broy./Diag. 0.30E+00   10.6     1.52698678     -1142.3898932449 -2.45E+01
     6 Broy./Diag. 0.30E+00   10.6     2.82623469     -1174.4214578010 -3.20E+01
     7 Broy./Diag. 0.30E+00   10.6     1.11497076     -1150.6921375827  2.37E+01
     8 Broy./Diag. 0.30E+00   10.6     1.03437899     -1176.0673268330 -2.54E+01
     9 Broy./Diag. 0.30E+00   10.6     1.02019281     -1184.1213198260 -8.05E+00
    10 Broy./Diag. 0.30E+00   10.6     0.94237579     -1184.5771369961 -4.56E-01
    11 Broy./Diag. 0.30E+00   10.6     1.04301970     -1213.5288995686 -2.90E+01
    12 Broy./Diag. 0.30E+00   10.6     1.00675438     -1209.0469195200  4.48E+00
    13 Broy./Diag. 0.30E+00   10.6     0.94724914     -1218.3545492026 -9.31E+00
    14 Broy./Diag. 0.30E+00   10.6     0.90076194     -1221.5278317531 -3.17E+00
    15 Broy./Diag. 0.30E+00   10.6     0.91457383     -1219.1206938550  2.41E+00
    16 Broy./Diag. 0.30E+00   10.6     0.88665179     -1219.8879244533 -7.67E-01
    17 Broy./Diag. 0.30E+00   10.6     0.90830685     -1215.5334432934  4.35E+00
    18 Broy./Diag. 0.30E+00   10.6     0.89989808     -1213.2667020973  2.27E+00
    19 Broy./Diag. 0.30E+00   10.6     0.62828456     -1225.0862194549 -1.18E+01
    20 Broy./Diag. 0.30E+00   10.6     0.79261436     -1224.1103220599  9.76E-01
    21 Broy./Diag. 0.30E+00   10.6     0.18284078     -1222.7137829207  1.40E+00
    22 Broy./Diag. 0.30E+00   10.6     0.83183042     -1224.5351974096 -1.82E+00
    23 Broy./Diag. 0.30E+00   10.6     0.85520138     -1223.9265570242  6.09E-01
    24 Broy./Diag. 0.30E+00   10.6     0.91910742     -1224.4106291391 -4.84E-01
    25 Broy./Diag. 0.30E+00   10.6     0.75568321     -1222.9057324450  1.50E+00
    26 Broy./Diag. 0.30E+00   10.6     0.77671951     -1222.6003979357  3.05E-01
    27 Broy./Diag. 0.30E+00   10.6     0.19613479     -1222.4719481698  1.28E-01
    28 Broy./Diag. 0.30E+00   10.6     0.47045883     -1223.5993838724 -1.13E+00
    29 Broy./Diag. 0.30E+00   10.6     0.81419719     -1221.5418638760  2.06E+00
    30 Broy./Diag. 0.30E+00   10.6     0.07145496     -1221.5036407467  3.82E-02
    31 Broy./Diag. 0.30E+00   10.6     0.81032412     -1222.0969976296 -5.93E-01
    32 Broy./Diag. 0.30E+00   10.6     0.79041881     -1221.5455425215  5.51E-01
    33 Broy./Diag. 0.30E+00   10.6     0.88252731     -1221.1712133396  3.74E-01
    34 Broy./Diag. 0.30E+00   10.6     0.76265432     -1223.1704034868 -2.00E+00
    35 Broy./Diag. 0.30E+00   10.6     0.79433480     -1222.2986486919  8.72E-01
    36 Broy./Diag. 0.30E+00   10.6     0.79590146     -1222.7399626368 -4.41E-01
    37 Broy./Diag. 0.30E+00   10.6     0.77943315     -1223.5504202787 -8.10E-01
    38 Broy./Diag. 0.30E+00   10.6     0.74346000     -1222.4853036733  1.07E+00
    39 Broy./Diag. 0.30E+00   10.6     0.82592286     -1222.6093095407 -1.24E-01
    40 Broy./Diag. 0.30E+00   10.6     0.54188809     -1222.1354825375  4.74E-01
    41 Broy./Diag. 0.30E+00   10.6     0.68447080     -1223.0047266960 -8.69E-01
    42 Broy./Diag. 0.30E+00   10.6     0.76706176     -1221.6560863103  1.35E+00
    43 Broy./Diag. 0.30E+00   10.6     0.23523010     -1222.5368457035 -8.81E-01
    44 Broy./Diag. 0.30E+00   10.6     0.38311502     -1222.3614984324  1.75E-01
    45 Broy./Diag. 0.30E+00   10.6     0.72079689     -1222.6895130891 -3.28E-01
    46 Broy./Diag. 0.30E+00   10.6     0.80786225     -1221.5880707355  1.10E+00
    47 Broy./Diag. 0.30E+00   10.6     0.72128413     -1221.6103197389 -2.22E-02
    48 Broy./Diag. 0.30E+00   10.6     0.72013985     -1222.9615214587 -1.35E+00
    49 Broy./Diag. 0.30E+00   10.6     0.78333922     -1222.0721355007  8.89E-01
    50 Broy./Diag. 0.30E+00   10.6     0.54491148     -1222.2205941214 -1.48E-01
    51 Broy./Diag. 0.30E+00   10.6     0.64576680     -1223.2592810117 -1.04E+00
    52 Broy./Diag. 0.30E+00   10.6     0.80103646     -1221.7466376324  1.51E+00
    53 Broy./Diag. 0.30E+00   10.6     0.34545286     -1222.5036745430 -7.57E-01
    54 Broy./Diag. 0.30E+00   10.6     0.39171056     -1222.1886672772  3.15E-01
    55 Broy./Diag. 0.30E+00   10.6     0.74573719     -1222.5488742299 -3.60E-01
    56 Broy./Diag. 0.30E+00   10.6     0.68894251     -1222.4196498385  1.29E-01
    57 Broy./Diag. 0.30E+00   10.6     0.32998883     -1222.3109287490  1.09E-01
    58 Broy./Diag. 0.30E+00   10.6     0.63410491     -1222.6077927333 -2.97E-01
    59 Broy./Diag. 0.30E+00   10.6     0.68826282     -1221.3717456749  1.24E+00
    60 Broy./Diag. 0.30E+00   10.6     0.30065048     -1222.3003851981 -9.29E-01
    61 Broy./Diag. 0.30E+00   10.6     0.70274023     -1222.4052587758 -1.05E-01
    62 Broy./Diag. 0.30E+00   10.6     0.75923685     -1221.7343340981  6.71E-01
    63 Broy./Diag. 0.30E+00   10.6     0.66082600     -1222.3474521660 -6.13E-01
    64 Broy./Diag. 0.30E+00   10.6     0.67943934     -1222.6213509383 -2.74E-01
    65 Broy./Diag. 0.30E+00   10.6     0.56841786     -1222.2844708283  3.37E-01
    66 Broy./Diag. 0.30E+00   10.6     0.32754335     -1222.2744192097  1.01E-02
    67 Broy./Diag. 0.30E+00   10.6     0.12083890     -1222.2342642458  4.02E-02
    68 Broy./Diag. 0.30E+00   10.6     0.38950678     -1222.2077777042  2.65E-02
    69 Broy./Diag. 0.30E+00   10.6     0.69489176     -1221.9966477394  2.11E-01
    70 Broy./Diag. 0.30E+00   10.6     0.63622849     -1222.2533139777 -2.57E-01
    71 Broy./Diag. 0.30E+00   10.6     0.58617382     -1222.5427781114 -2.89E-01
    72 Broy./Diag. 0.30E+00   10.6     0.50668037     -1221.7130302515  8.30E-01
    73 Broy./Diag. 0.30E+00   10.6     0.21807612     -1222.1266470688 -4.14E-01
    74 Broy./Diag. 0.30E+00   10.6     0.09988131     -1222.6550063353 -5.28E-01
    75 Broy./Diag. 0.30E+00   10.6     0.49992304     -1222.0722868430  5.83E-01
    76 Broy./Diag. 0.30E+00   10.6     0.72152283     -1221.8683138381  2.04E-01
    77 Broy./Diag. 0.30E+00   10.6     0.70307335     -1222.2424877713 -3.74E-01
    78 Broy./Diag. 0.30E+00   10.6     0.61339210     -1222.3866557197 -1.44E-01
    79 Broy./Diag. 0.30E+00   10.6     0.45889012     -1222.0986346422  2.88E-01
    80 Broy./Diag. 0.30E+00   10.6     0.57217249     -1222.2839727716 -1.85E-01
    81 Broy./Diag. 0.30E+00   10.6     0.47164145     -1222.0065295264  2.77E-01
    82 Broy./Diag. 0.30E+00   10.6     0.17713832     -1222.3117883658 -3.05E-01
    83 Broy./Diag. 0.30E+00   10.6     0.21106697     -1222.0956113801  2.16E-01
    84 Broy./Diag. 0.30E+00   10.6     0.32079779     -1222.2970625045 -2.01E-01
    85 Broy./Diag. 0.30E+00   10.6     0.17045974     -1222.3084512733 -1.14E-02
    86 Broy./Diag. 0.30E+00   10.6     0.24153067     -1222.2715276582  3.69E-02
    87 Broy./Diag. 0.30E+00   10.6     0.24793887     -1222.2036936773  6.78E-02
    88 Broy./Diag. 0.30E+00   10.6     0.45958733     -1222.2739033340 -7.02E-02
    89 Broy./Diag. 0.30E+00   10.6     0.48781487     -1222.3989930469 -1.25E-01
    90 Broy./Diag. 0.30E+00   10.6     0.16034133     -1222.1788708570  2.20E-01
    91 Broy./Diag. 0.30E+00   10.6     0.10868973     -1222.0892124476  8.97E-02
    92 Broy./Diag. 0.30E+00   10.6     0.08074621     -1222.2246480362 -1.35E-01
    93 Broy./Diag. 0.30E+00   10.6     0.37815996     -1222.0985795453  1.26E-01
    94 Broy./Diag. 0.30E+00   10.6     0.42846417     -1221.9204176107  1.78E-01
    95 Broy./Diag. 0.30E+00   10.6     0.37950146     -1222.1555552438 -2.35E-01
    96 Broy./Diag. 0.30E+00   10.6     0.35937536     -1222.2972997327 -1.42E-01
    97 Broy./Diag. 0.30E+00   10.6     0.21548737     -1222.1633813830  1.34E-01
    98 Broy./Diag. 0.30E+00   10.6     0.13322655     -1221.9006840978  2.63E-01
    99 Broy./Diag. 0.30E+00   10.6     0.36989217     -1222.3349763756 -4.34E-01
   100 Broy./Diag. 0.30E+00   10.6     0.23413590     -1222.2652467770  6.97E-02
   101 Broy./Diag. 0.30E+00   10.6     0.32308211     -1222.3929165335 -1.28E-01
   102 Broy./Diag. 0.30E+00   10.6     0.36237500     -1221.8650523698  5.28E-01
   103 Broy./Diag. 0.30E+00   10.6     0.26490582     -1222.2514520794 -3.86E-01
   104 Broy./Diag. 0.30E+00   10.6     0.24807328     -1222.2217091383  2.97E-02
   105 Broy./Diag. 0.30E+00   10.6     0.13821147     -1222.1598590955  6.19E-02
   106 Broy./Diag. 0.30E+00   10.6     0.09397726     -1222.1389656660  2.09E-02
   107 Broy./Diag. 0.30E+00   10.6     0.14742049     -1222.2490906334 -1.10E-01
   108 Broy./Diag. 0.30E+00   10.6     0.06761348     -1222.2095697362  3.95E-02
   109 Broy./Diag. 0.30E+00   10.6     0.10684708     -1222.1112427371  9.83E-02
   110 Broy./Diag. 0.30E+00   10.6     0.12786264     -1222.2006536507 -8.94E-02
   111 Broy./Diag. 0.30E+00   10.6     0.15987105     -1222.2372866277 -3.66E-02
   112 Broy./Diag. 0.30E+00   10.6     0.28450633     -1222.2880893784 -5.08E-02
   113 Broy./Diag. 0.30E+00   10.6     0.32779275     -1222.1028193847  1.85E-01
   114 Broy./Diag. 0.30E+00   10.6     0.24300555     -1222.3255565035 -2.23E-01
   115 Broy./Diag. 0.30E+00   10.6     0.37853009     -1222.2793835040  4.62E-02
   116 Broy./Diag. 0.30E+00   10.6     0.17646697     -1222.1435457830  1.36E-01
   117 Broy./Diag. 0.30E+00   10.6     0.45039285     -1222.0746382225  6.89E-02
   118 Broy./Diag. 0.30E+00   10.6     0.56294191     -1222.2768219886 -2.02E-01
   119 Broy./Diag. 0.30E+00   10.6     0.17954226     -1222.3075960013 -3.08E-02
   120 Broy./Diag. 0.30E+00   10.6     0.31442169     -1221.9517012165  3.56E-01
   121 Broy./Diag. 0.30E+00   10.7     0.10408301     -1222.1926823024 -2.41E-01
   122 Broy./Diag. 0.30E+00   10.6     0.22409316     -1222.3531827082 -1.61E-01
   123 Broy./Diag. 0.30E+00   10.6     0.08525477     -1222.2896704948  6.35E-02
   124 Broy./Diag. 0.30E+00   10.6     0.20812464     -1222.2633860136  2.63E-02
   125 Broy./Diag. 0.30E+00   10.6     0.23221646     -1222.2673379546 -3.95E-03
   126 Broy./Diag. 0.30E+00   10.6     0.12297615     -1222.1619487292  1.05E-01
   127 Broy./Diag. 0.30E+00   10.6     0.34922252     -1222.1811808336 -1.92E-02
   128 Broy./Diag. 0.30E+00   10.6     0.38655805     -1222.2079187080 -2.67E-02

  Leaving inner SCF loop after reaching   128 steps.


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000004732924
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    611.97717329369652
  Hartree energy:                                             422.67605512374246
  Exchange-correlation energy:                               -168.36931242224736
  Dispersion energy:                                           -0.15626560288117

  Total energy:                                             -1222.20791870802873

 *** WARNING in qs_scf.F:576 :: SCF run NOT converged ***


   Calculate PDOS at iteration step                                 13
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 13
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               1.2502428985

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  Ideal and single determinant S**2 :                    0.000000       0.001384

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Cu       1         5.507026     5.493605    -0.000631     0.013421
       2     Cu       2         5.484152     5.492033     0.023815    -0.007881
       3     Cu       3         5.496404     5.493770     0.009826     0.002634
       4     Cu       4         5.508374     5.508159    -0.016533     0.000215
       5     Cu       5         5.541676     5.633502    -0.175178    -0.091826
       6     Cu       6         5.544599     5.517539    -0.062138     0.027060
       7     Fe       7         7.850231     7.658541     0.491228     0.191691
       8     Fe       8         7.732300     7.919867     0.347833    -0.187567
       9     Fe       9         7.859942     7.764462     0.375597     0.095480
      10     Fe      10         7.616186     7.688182     0.695631    -0.071996
      11     Fe      11         7.766302     7.654192     0.579506     0.112111
      12     Fe      12         7.582343     7.671527     0.746130    -0.089184
      13     O       13         3.076382     3.054146    -0.130528     0.022236
      14     O       14         3.113415     3.127035    -0.240450    -0.013620
      15     O       15         3.212280     3.214337    -0.426617    -0.002056
      16     O       16         3.149521     3.152155    -0.301676    -0.002634
      17     O       17         2.962938     2.940307     0.096755     0.022631
      18     O       18         3.062367     3.078197    -0.140563    -0.015830
      19     O       19         3.178217     3.164372    -0.342589     0.013845
      20     O       20         3.168242     3.173994    -0.342236    -0.005752
      21     O       21         3.058597     3.048461    -0.107058     0.010137
      22     O       22         3.126622     3.128745    -0.255368    -0.002123
      23     O       23         3.196735     3.222739    -0.419475    -0.026004
      24     O       24         3.205147     3.200133    -0.405281     0.005014
 # Total charge and spin      117.000000   117.000000     0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1221.997504364374663

 --------  Informations at step =    13 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1221.9975043644
  Real energy change         =        -1.4718331442
  Predicted change in energy =        -0.1109199429
  Scaling factor             =         0.3622826497
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =             1382.057

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1048261038
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.2576608683
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0788889262
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     14
 --------------------------

  Step is scaled; Scaling factor =  0.98135

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     3.98768759     -1221.9548790089 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6    20.31934074     -1198.4957241807  2.35E+01
     3 Broy./Diag. 0.30E+00   10.6    20.31220913     -1190.6622206921  7.83E+00
     4 Broy./Diag. 0.30E+00   10.6     1.19459113     -1228.9527488161 -3.83E+01
     5 Broy./Diag. 0.30E+00   10.6     1.03581966     -1222.3409809494  6.61E+00
     6 Broy./Diag. 0.30E+00   10.6     0.93849511     -1215.3511234195  6.99E+00
     7 Broy./Diag. 0.30E+00   10.6     0.90764982     -1233.5214785712 -1.82E+01
     8 Broy./Diag. 0.30E+00   10.6     0.92550094     -1217.3040781364  1.62E+01
     9 Broy./Diag. 0.30E+00   10.6     0.91344130     -1219.3673616893 -2.06E+00
    10 Broy./Diag. 0.30E+00   10.6     0.90003623     -1220.4753368146 -1.11E+00
    11 Broy./Diag. 0.30E+00   10.6     0.94317438     -1223.1134899964 -2.64E+00
    12 Broy./Diag. 0.30E+00   10.6     0.92542853     -1216.5352524179  6.58E+00
    13 Broy./Diag. 0.30E+00   10.6     0.76330784     -1220.2318354778 -3.70E+00
    14 Broy./Diag. 0.30E+00   10.6     0.76683863     -1224.6656902357 -4.43E+00
    15 Broy./Diag. 0.30E+00   10.6     0.84853998     -1224.6171433815  4.85E-02
    16 Broy./Diag. 0.30E+00   10.6     0.86332158     -1223.9402423429  6.77E-01
    17 Broy./Diag. 0.30E+00   10.6     0.89171774     -1222.6702000040  1.27E+00
    18 Broy./Diag. 0.30E+00   10.6     0.82862392     -1222.1011898226  5.69E-01
    19 Broy./Diag. 0.30E+00   10.6     0.81131791     -1222.4866006009 -3.85E-01
    20 Broy./Diag. 0.30E+00   10.6     0.87095033     -1223.2982147311 -8.12E-01
    21 Broy./Diag. 0.30E+00   10.6     0.78196639     -1223.4450627336 -1.47E-01
    22 Broy./Diag. 0.30E+00   10.6     0.29101267     -1223.5612802976 -1.16E-01
    23 Broy./Diag. 0.30E+00   10.6     0.39319993     -1222.6105585264  9.51E-01
    24 Broy./Diag. 0.30E+00   10.6     0.52696305     -1222.8869152131 -2.76E-01
    25 Broy./Diag. 0.30E+00   10.6     0.66382114     -1222.2275314823  6.59E-01
    26 Broy./Diag. 0.30E+00   10.6     0.16980949     -1223.0388503669 -8.11E-01
    27 Broy./Diag. 0.30E+00   10.6     0.41776187     -1222.4872800570  5.52E-01
    28 Broy./Diag. 0.30E+00   10.6     0.31177227     -1222.9551171397 -4.68E-01
    29 Broy./Diag. 0.30E+00   10.6     0.31349457     -1222.8029773204  1.52E-01
    30 Broy./Diag. 0.30E+00   10.6     0.33100071     -1222.0991577178  7.04E-01
    31 Broy./Diag. 0.30E+00   10.6     0.31242494     -1222.6155819337 -5.16E-01
    32 Broy./Diag. 0.30E+00   10.6     0.19798547     -1222.5891064936  2.65E-02
    33 Broy./Diag. 0.30E+00   10.6     0.07714898     -1222.5702043789  1.89E-02
    34 Broy./Diag. 0.30E+00   10.6     0.11346617     -1222.4955669281  7.46E-02
    35 Broy./Diag. 0.30E+00   10.6     0.11573537     -1222.5306367403 -3.51E-02
    36 Broy./Diag. 0.30E+00   10.6     0.07041894     -1222.4495175039  8.11E-02
    37 Broy./Diag. 0.30E+00   10.6     0.05145253     -1222.4838820061 -3.44E-02
    38 Broy./Diag. 0.30E+00   10.6     0.06850200     -1222.4573087857  2.66E-02
    39 Broy./Diag. 0.30E+00   10.6     0.03468457     -1222.4542014590  3.11E-03
    40 Broy./Diag. 0.30E+00   10.6     0.03056821     -1222.4543582982 -1.57E-04
    41 Broy./Diag. 0.30E+00   10.6     0.02145871     -1222.4445055891  9.85E-03
    42 Broy./Diag. 0.30E+00   10.6     0.03948539     -1222.4749786271 -3.05E-02
    43 Broy./Diag. 0.30E+00   10.6     0.01527810     -1222.4483186655  2.67E-02
    44 Broy./Diag. 0.30E+00   10.6     0.02533636     -1222.4584953811 -1.02E-02
    45 Broy./Diag. 0.30E+00   10.6     0.00440894     -1222.4666602973 -8.16E-03
    46 Broy./Diag. 0.30E+00   10.6     0.00237879     -1222.4615518610  5.11E-03
    47 Broy./Diag. 0.30E+00   10.6     0.00366773     -1222.4604624623  1.09E-03
    48 Broy./Diag. 0.30E+00   10.6     0.00307310     -1222.4587019320  1.76E-03
    49 Broy./Diag. 0.30E+00   10.6     0.00581273     -1222.4601667919 -1.46E-03
    50 Broy./Diag. 0.30E+00   10.6     0.00523496     -1222.4605692175 -4.02E-04
    51 Broy./Diag. 0.30E+00   10.6     0.00127650     -1222.4581803510  2.39E-03
    52 Broy./Diag. 0.30E+00   10.6     0.00060286     -1222.4589183499 -7.38E-04
    53 Broy./Diag. 0.30E+00   10.6     0.00387908     -1222.4581867963  7.32E-04
    54 Broy./Diag. 0.30E+00   10.6     0.00422790     -1222.4592663453 -1.08E-03
    55 Broy./Diag. 0.30E+00   10.6     0.00231703     -1222.4591241404  1.42E-04
    56 Broy./Diag. 0.30E+00   10.6     0.00244764     -1222.4582192177  9.05E-04
    57 Broy./Diag. 0.30E+00   10.6     0.00359666     -1222.4582507675 -3.15E-05
    58 Broy./Diag. 0.30E+00   10.6     0.00426329     -1222.4583696584 -1.19E-04
    59 Broy./Diag. 0.30E+00   10.6     0.00287733     -1222.4584602137 -9.06E-05
    60 Broy./Diag. 0.30E+00   10.6     0.00410596     -1222.4580967411  3.63E-04
    61 Broy./Diag. 0.30E+00   10.6     0.00289595     -1222.4586257136 -5.29E-04
    62 Broy./Diag. 0.30E+00   10.6     0.00386403     -1222.4593921911 -7.66E-04
    63 Broy./Diag. 0.30E+00   10.6     0.00396141     -1222.4582964196  1.10E-03
    64 Broy./Diag. 0.30E+00   10.6     0.00366457     -1222.4593005695 -1.00E-03
    65 Broy./Diag. 0.30E+00   10.6     0.00109981     -1222.4592430155  5.76E-05
    66 Broy./Diag. 0.30E+00   10.6     0.00255556     -1222.4586612452  5.82E-04
    67 Broy./Diag. 0.30E+00   10.6     0.00202323     -1222.4587540398 -9.28E-05
    68 Broy./Diag. 0.30E+00   10.6     0.00188693     -1222.4577290555  1.02E-03
    69 Broy./Diag. 0.30E+00   10.6     0.00360932     -1222.4598195453 -2.09E-03
    70 Broy./Diag. 0.30E+00   10.6     0.00114679     -1222.4590979628  7.22E-04
    71 Broy./Diag. 0.30E+00   10.6     0.00032180     -1222.4583015972  7.96E-04
    72 Broy./Diag. 0.30E+00   10.6     0.00204520     -1222.4585535268 -2.52E-04
    73 Broy./Diag. 0.30E+00   10.6     0.00261212     -1222.4565508079  2.00E-03
    74 Broy./Diag. 0.30E+00   10.6     0.00259226     -1222.4585756887 -2.02E-03
    75 Broy./Diag. 0.30E+00   10.6     0.00218260     -1222.4586396691 -6.40E-05
    76 Broy./Diag. 0.30E+00   10.6     0.00204897     -1222.4567796725  1.86E-03
    77 Broy./Diag. 0.30E+00   10.6     0.00222225     -1222.4585189237 -1.74E-03
    78 Broy./Diag. 0.30E+00   10.6     0.00077572     -1222.4593354824 -8.17E-04
    79 Broy./Diag. 0.30E+00   10.6     0.00102834     -1222.4584851956  8.50E-04
    80 Broy./Diag. 0.30E+00   10.6     0.00103027     -1222.4585930975 -1.08E-04
    81 Broy./Diag. 0.30E+00   10.6     0.00093363     -1222.4586431684 -5.01E-05
    82 Broy./Diag. 0.30E+00   10.6     0.00090113     -1222.4584348555  2.08E-04
    83 Broy./Diag. 0.30E+00   10.6     0.00040010     -1222.4583657838  6.91E-05
    84 Broy./Diag. 0.30E+00   10.6     0.00147623     -1222.4586218980 -2.56E-04
    85 Broy./Diag. 0.30E+00   10.6     0.00072371     -1222.4583354211  2.86E-04
    86 Broy./Diag. 0.30E+00   10.6     0.00052627     -1222.4584262863 -9.09E-05
    87 Broy./Diag. 0.30E+00   10.6     0.00123412     -1222.4584766153 -5.03E-05
    88 Broy./Diag. 0.30E+00   10.6     0.00064866     -1222.4583656773  1.11E-04
    89 Broy./Diag. 0.30E+00   10.6     0.00043793     -1222.4582838682  8.18E-05
    90 Broy./Diag. 0.30E+00   10.6     0.00051711     -1222.4584993272 -2.15E-04
    91 Broy./Diag. 0.30E+00   10.6     0.00134654     -1222.4585594405 -6.01E-05
    92 Broy./Diag. 0.30E+00   10.6     0.00189492     -1222.4586289243 -6.95E-05
    93 Broy./Diag. 0.30E+00   10.6     0.00026216     -1222.4582716265  3.57E-04
    94 Broy./Diag. 0.30E+00   10.6     0.00079489     -1222.4586479685 -3.76E-04
    95 Broy./Diag. 0.30E+00   10.6     0.00031606     -1222.4582887520  3.59E-04
    96 Broy./Diag. 0.30E+00   10.6     0.00081692     -1222.4582990288 -1.03E-05
    97 Broy./Diag. 0.30E+00   10.6     0.00058504     -1222.4585106754 -2.12E-04
    98 Broy./Diag. 0.30E+00   10.6     0.00033240     -1222.4586916851 -1.81E-04
    99 Broy./Diag. 0.30E+00   10.6     0.00020515     -1222.4584427836  2.49E-04
   100 Broy./Diag. 0.30E+00   10.6     0.00009767     -1222.4586671892 -2.24E-04
   101 Broy./Diag. 0.30E+00   10.6     0.00150009     -1222.4585403823  1.27E-04
   102 Broy./Diag. 0.30E+00   10.6     0.00188420     -1222.4583825679  1.58E-04
   103 Broy./Diag. 0.30E+00   10.6     0.00058004     -1222.4585325024 -1.50E-04
   104 Broy./Diag. 0.30E+00   10.6     0.00089087     -1222.4585438281 -1.13E-05
   105 Broy./Diag. 0.30E+00   10.6     0.00059616     -1222.4585172753  2.66E-05
   106 Broy./Diag. 0.30E+00   10.6     0.00042242     -1222.4585390613 -2.18E-05
   107 Broy./Diag. 0.30E+00   10.6     0.00034167     -1222.4585016152  3.74E-05
   108 Broy./Diag. 0.30E+00   10.6     0.00064742     -1222.4585125635 -1.09E-05
   109 Broy./Diag. 0.30E+00   10.6     0.00030963     -1222.4585503377 -3.78E-05
   110 Broy./Diag. 0.30E+00   10.6     0.00079023     -1222.4585553138 -4.98E-06
   111 Broy./Diag. 0.30E+00   10.6     0.00049424     -1222.4585652193 -9.91E-06
   112 Broy./Diag. 0.30E+00   10.6     0.00012133     -1222.4585916631 -2.64E-05
   113 Broy./Diag. 0.30E+00   10.6     0.00029891     -1222.4586472650 -5.56E-05
   114 Broy./Diag. 0.30E+00   10.6     0.00021898     -1222.4585333529  1.14E-04
   115 Broy./Diag. 0.30E+00   10.6     0.00014085     -1222.4585256649  7.69E-06
   116 Broy./Diag. 0.30E+00   10.6     0.00012127     -1222.4585208224  4.84E-06
   117 Broy./Diag. 0.30E+00   10.6     0.00044498     -1222.4585840956 -6.33E-05
   118 Broy./Diag. 0.30E+00   10.6     0.00061166     -1222.4583405972  2.43E-04
   119 Broy./Diag. 0.30E+00   10.6     0.00070063     -1222.4584819962 -1.41E-04
   120 Broy./Diag. 0.30E+00   10.6     0.00072675     -1222.4585070207 -2.50E-05
   121 Broy./Diag. 0.30E+00   10.6     0.00030870     -1222.4586028240 -9.58E-05
   122 Broy./Diag. 0.30E+00   10.6     0.00041864     -1222.4586931014 -9.03E-05
   123 Broy./Diag. 0.30E+00   10.6     0.00042652     -1222.4590336309 -3.41E-04
   124 Broy./Diag. 0.30E+00   10.6     0.00060117     -1222.4586042234  4.29E-04
   125 Broy./Diag. 0.30E+00   10.6     0.00047629     -1222.4585767543  2.75E-05
   126 Broy./Diag. 0.30E+00   10.6     0.00034032     -1222.4584956889  8.11E-05
   127 Broy./Diag. 0.30E+00   10.6     0.00038844     -1222.4587026247 -2.07E-04
   128 Broy./Diag. 0.30E+00   10.6     0.00020376     -1222.4586924692  1.02E-05

  Leaving inner SCF loop after reaching   128 steps.


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000004215077
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.89606246446670
  Hartree energy:                                             423.35174830383437
  Exchange-correlation energy:                               -168.21478337534069
  Dispersion energy:                                           -0.15615075664170

  Total energy:                                             -1222.45869246919892

 *** WARNING in qs_scf.F:576 :: SCF run NOT converged ***


   Calculate PDOS at iteration step                                 14
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 14
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0898376536

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  Ideal and single determinant S**2 :                    0.000000       0.000010

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Cu       1         5.500183     5.499457     0.000360     0.000727
       2     Cu       2         5.498115     5.497806     0.004080     0.000309
       3     Cu       3         5.508853     5.507103    -0.015955     0.001750
       4     Cu       4         5.510573     5.509909    -0.020482     0.000664
       5     Cu       5         5.542800     5.542512    -0.085312     0.000287
       6     Cu       6         5.509403     5.510490    -0.019893    -0.001087
       7     Fe       7         7.727653     7.729979     0.542369    -0.002326
       8     Fe       8         7.698873     7.697465     0.603662     0.001408
       9     Fe       9         7.682986     7.686983     0.630031    -0.003997
      10     Fe      10         7.703946     7.702959     0.593096     0.000987
      11     Fe      11         7.697595     7.697468     0.604937     0.000127
      12     Fe      12         7.702614     7.703260     0.594126    -0.000646
      13     O       13         3.182175     3.182615    -0.364790    -0.000440
      14     O       14         3.128197     3.128217    -0.256414    -0.000021
      15     O       15         3.186736     3.183934    -0.370669     0.002802
      16     O       16         3.127393     3.127582    -0.254975    -0.000189
      17     O       17         3.088215     3.088266    -0.176481    -0.000051
      18     O       18         3.135914     3.135372    -0.271287     0.000542
      19     O       19         3.080124     3.081086    -0.161210    -0.000962
      20     O       20         3.164833     3.165061    -0.329894    -0.000228
      21     O       21         3.114093     3.114539    -0.228631    -0.000446
      22     O       22         3.156833     3.156473    -0.313306     0.000360
      23     O       23         3.201400     3.201299    -0.402699     0.000101
      24     O       24         3.150495     3.150166    -0.300661     0.000329
 # Total charge and spin      117.000000   117.000000    -0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.458550959152035

 --------  Informations at step =    14 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.4585509592
  Real energy change         =        -0.4610465948
  Predicted change in energy =        -0.3546644227
  Scaling factor             =         0.9813457367
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =             1378.076

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1457704065
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.1158037898
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0386300745
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     15
 --------------------------

  Step is scaled; Scaling factor =  0.65825

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.98531254     -1221.9538682649 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6    20.91995669     -1211.3513476616  1.06E+01
     3 Broy./Diag. 0.30E+00   10.6    20.82276470     -1201.0611073993  1.03E+01
     4 Broy./Diag. 0.30E+00   10.6     1.01441471     -1216.4815163271 -1.54E+01
     5 Broy./Diag. 0.30E+00   10.6     0.95644906     -1234.1020292274 -1.76E+01
     6 Broy./Diag. 0.30E+00   10.6     0.94057234     -1222.7916987489  1.13E+01
     7 Broy./Diag. 0.30E+00   10.6     0.92588374     -1217.7860068935  5.01E+00
     8 Broy./Diag. 0.30E+00   10.6     0.90804507     -1222.7807598615 -4.99E+00
     9 Broy./Diag. 0.30E+00   10.6     0.88994696     -1221.6752088735  1.11E+00
    10 Broy./Diag. 0.30E+00   10.6     0.87701066     -1222.9881693819 -1.31E+00
    11 Broy./Diag. 0.30E+00   10.6     0.91925533     -1224.1057741984 -1.12E+00
    12 Broy./Diag. 0.30E+00   10.6     0.94073411     -1218.9262435779  5.18E+00
    13 Broy./Diag. 0.30E+00   10.6     0.72811044     -1221.3960604407 -2.47E+00
    14 Broy./Diag. 0.30E+00   10.6     0.66294431     -1224.0905523824 -2.69E+00
    15 Broy./Diag. 0.30E+00   10.6     0.57615128     -1220.1149217133  3.98E+00
    16 Broy./Diag. 0.30E+00   10.6     0.61365537     -1222.7174870568 -2.60E+00
    17 Broy./Diag. 0.30E+00   10.6     0.62843643     -1221.5986307021  1.12E+00
    18 Broy./Diag. 0.30E+00   10.6     0.68519954     -1220.7184677898  8.80E-01
    19 Broy./Diag. 0.30E+00   10.6     0.47374982     -1221.3438286981 -6.25E-01
    20 Broy./Diag. 0.30E+00   10.6     0.24655236     -1221.8337065211 -4.90E-01
    21 Broy./Diag. 0.30E+00   10.6     0.71030926     -1221.1589290519  6.75E-01
    22 Broy./Diag. 0.30E+00   10.6     0.38926621     -1221.2508652126 -9.19E-02
    23 Broy./Diag. 0.30E+00   10.6     0.49769209     -1222.3549092427 -1.10E+00
    24 Broy./Diag. 0.30E+00   10.6     0.37648941     -1222.3121288552  4.28E-02
    25 Broy./Diag. 0.30E+00   10.6     0.32289335     -1222.1688149490  1.43E-01
    26 Broy./Diag. 0.30E+00   10.6     0.39753722     -1222.2672969950 -9.85E-02
    27 Broy./Diag. 0.30E+00   10.6     0.25981664     -1222.6580540612 -3.91E-01
    28 Broy./Diag. 0.30E+00   10.6     0.12222340     -1222.4891612720  1.69E-01
    29 Broy./Diag. 0.30E+00   10.6     0.06015477     -1222.4283961878  6.08E-02
    30 Broy./Diag. 0.30E+00   10.6     0.01373724     -1222.4668812950 -3.85E-02
    31 Broy./Diag. 0.30E+00   10.6     0.01722252     -1222.3041127528  1.63E-01
    32 Broy./Diag. 0.30E+00   10.6     0.01810226     -1222.4204019542 -1.16E-01
    33 Broy./Diag. 0.30E+00   10.6     0.01937736     -1222.4218560433 -1.45E-03
    34 Broy./Diag. 0.30E+00   10.6     0.00923440     -1222.4224932089 -6.37E-04
    35 Broy./Diag. 0.30E+00   10.6     0.01063360     -1222.4182712512  4.22E-03
    36 Broy./Diag. 0.30E+00   10.6     0.00791241     -1222.4284657109 -1.02E-02
    37 Broy./Diag. 0.30E+00   10.6     0.00888820     -1222.4260539343  2.41E-03
    38 Broy./Diag. 0.30E+00   10.6     0.00731586     -1222.4354977637 -9.44E-03
    39 Broy./Diag. 0.30E+00   10.6     0.00254254     -1222.4226255979  1.29E-02
    40 Broy./Diag. 0.30E+00   10.6     0.00170519     -1222.4288147060 -6.19E-03
    41 Broy./Diag. 0.30E+00   10.6     0.00093358     -1222.4262650031  2.55E-03
    42 Broy./Diag. 0.30E+00   10.6     0.00047792     -1222.4245009934  1.76E-03
    43 Broy./Diag. 0.30E+00   10.6     0.00043566     -1222.4268092896 -2.31E-03
    44 Broy./Diag. 0.30E+00   10.6     0.00031032     -1222.4260497417  7.60E-04
    45 Broy./Diag. 0.30E+00   10.6     0.00023838     -1222.4259411959  1.09E-04
    46 Broy./Diag. 0.30E+00   10.6     0.00013429     -1222.4259837910 -4.26E-05
    47 Broy./Diag. 0.30E+00   10.6     0.00017756     -1222.4260870459 -1.03E-04
    48 Broy./Diag. 0.30E+00   10.6     0.00025824     -1222.4261876667 -1.01E-04
    49 Broy./Diag. 0.30E+00   10.6     0.00009384     -1222.4261058102  8.19E-05
    50 Broy./Diag. 0.30E+00   10.6     0.00007892     -1222.4260793649  2.64E-05
    51 Broy./Diag. 0.30E+00   10.6     0.00003250     -1222.4261194886 -4.01E-05
    52 Broy./Diag. 0.30E+00   10.6     0.00005157     -1222.4261251227 -5.63E-06
    53 Broy./Diag. 0.30E+00   10.6     0.00002693     -1222.4261228252  2.30E-06

  *** SCF run converged in    53 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000001116736
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    611.23421190456884
  Hartree energy:                                             423.14125103452272
  Exchange-correlation energy:                               -168.31022871433453
  Dispersion energy:                                           -0.15578791350487

  Total energy:                                             -1222.42612282524919

   Calculate PDOS at iteration step                                 15
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 15
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0043147000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.503493     5.503461    -0.006953     0.000032
       2     Cu       2         5.501016     5.500903    -0.001919     0.000113
       3     Cu       3         5.526133     5.525967    -0.052100     0.000166
       4     Cu       4         5.516794     5.516626    -0.033420     0.000168
       5     Cu       5         5.514421     5.514439    -0.028860    -0.000019
       6     Cu       6         5.502049     5.501795    -0.003844     0.000255
       7     Fe       7         7.763293     7.763999     0.472708    -0.000705
       8     Fe       8         7.713857     7.713483     0.572659     0.000374
       9     Fe       9         7.700117     7.700376     0.599507    -0.000260
      10     Fe      10         7.720981     7.720738     0.558281     0.000243
      11     Fe      11         7.702304     7.701984     0.595712     0.000320
      12     Fe      12         7.724885     7.725373     0.549742    -0.000488
      13     O       13         3.189656     3.189636    -0.379292     0.000020
      14     O       14         3.164640     3.164650    -0.329290    -0.000009
      15     O       15         3.133006     3.133065    -0.266071    -0.000059
      16     O       16         3.139737     3.139732    -0.279469     0.000006
      17     O       17         3.126511     3.126460    -0.252971     0.000051
      18     O       18         3.172959     3.172995    -0.345954    -0.000037
      19     O       19         3.037884     3.038005    -0.075889    -0.000121
      20     O       20         3.110516     3.110467    -0.220984     0.000049
      21     O       21         3.151694     3.151679    -0.303373     0.000014
      22     O       22         3.128797     3.128877    -0.257673    -0.000080
      23     O       23         3.160525     3.160543    -0.321068    -0.000018
      24     O       24         3.094732     3.094745    -0.189477    -0.000014
 # Total charge and spin      117.000000   117.000000     0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.426125253026839

 --------  Informations at step =    15 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.4261252530
  Real energy change         =         0.0324257061
  Predicted change in energy =        -0.1758811816
  Scaling factor             =         0.6582530006
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              582.796

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1437615747
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.2303597632
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0576362585
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     16
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.98132935     -1221.8972224037 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6    11.02333392     -1221.7750754978  1.22E-01
     3 Broy./Diag. 0.30E+00   10.6    11.00849057     -1235.2301188672 -1.35E+01
     4 Broy./Diag. 0.30E+00   10.6     0.99710806     -1210.3750698537  2.49E+01
     5 Broy./Diag. 0.30E+00   10.6     0.94115517     -1222.1914130552 -1.18E+01
     6 Broy./Diag. 0.30E+00   10.6     0.95160105     -1230.4662221412 -8.27E+00
     7 Broy./Diag. 0.30E+00   10.6     0.90444571     -1225.6280031070  4.84E+00
     8 Broy./Diag. 0.30E+00   10.6     0.90280531     -1214.1180624570  1.15E+01
     9 Broy./Diag. 0.30E+00   10.6     0.81824545     -1218.1841583567 -4.07E+00
    10 Broy./Diag. 0.30E+00   10.6     0.88043155     -1226.1840346875 -8.00E+00
    11 Broy./Diag. 0.30E+00   10.6     0.88662473     -1223.3841154814  2.80E+00
    12 Broy./Diag. 0.30E+00   10.6     0.90867583     -1221.0163567393  2.37E+00
    13 Broy./Diag. 0.30E+00   10.6     0.57314530     -1220.0931516223  9.23E-01
    14 Broy./Diag. 0.30E+00   10.6     0.69882194     -1221.8162638013 -1.72E+00
    15 Broy./Diag. 0.30E+00   10.6     0.71140001     -1221.6367047722  1.80E-01
    16 Broy./Diag. 0.30E+00   10.6     0.47380560     -1221.9796200450 -3.43E-01
    17 Broy./Diag. 0.30E+00   10.6     0.65495723     -1222.7250387909 -7.45E-01
    18 Broy./Diag. 0.30E+00   10.6     0.71214141     -1219.8082721277  2.92E+00
    19 Broy./Diag. 0.30E+00   10.6     0.29505768     -1221.9718319545 -2.16E+00
    20 Broy./Diag. 0.30E+00   10.6     0.56357144     -1223.2843619995 -1.31E+00
    21 Broy./Diag. 0.30E+00   10.6     0.65680291     -1220.7813063488  2.50E+00
    22 Broy./Diag. 0.30E+00   10.6     0.29922028     -1222.3337739522 -1.55E+00
    23 Broy./Diag. 0.30E+00   10.6     0.24653686     -1222.9082229373 -5.74E-01
    24 Broy./Diag. 0.30E+00   10.6     0.27025738     -1222.4693911686  4.39E-01
    25 Broy./Diag. 0.30E+00   10.6     0.07844667     -1223.2857353642 -8.16E-01
    26 Broy./Diag. 0.30E+00   10.6     0.11011029     -1222.8015464376  4.84E-01
    27 Broy./Diag. 0.30E+00   10.6     0.39148417     -1223.1229009176 -3.21E-01
    28 Broy./Diag. 0.30E+00   10.6     0.36469624     -1222.0501989308  1.07E+00
    29 Broy./Diag. 0.30E+00   10.6     0.29368641     -1223.1565243656 -1.11E+00
    30 Broy./Diag. 0.30E+00   10.6     0.24425936     -1222.7835159976  3.73E-01
    31 Broy./Diag. 0.30E+00   10.6     0.14142595     -1222.9220020686 -1.38E-01
    32 Broy./Diag. 0.30E+00   10.6     0.15353890     -1222.5731073310  3.49E-01
    33 Broy./Diag. 0.30E+00   10.6     0.11699140     -1222.6531049751 -8.00E-02
    34 Broy./Diag. 0.30E+00   10.6     0.12219191     -1222.5527267156  1.00E-01
    35 Broy./Diag. 0.30E+00   10.6     0.07363333     -1222.3256430165  2.27E-01
    36 Broy./Diag. 0.30E+00   10.6     0.06914627     -1222.3355559696 -9.91E-03
    37 Broy./Diag. 0.30E+00   10.6     0.02008925     -1222.5374162324 -2.02E-01
    38 Broy./Diag. 0.30E+00   10.6     0.02281861     -1222.3825498445  1.55E-01
    39 Broy./Diag. 0.30E+00   10.6     0.00623309     -1222.4373324677 -5.48E-02
    40 Broy./Diag. 0.30E+00   10.6     0.00744824     -1222.4160284169  2.13E-02
    41 Broy./Diag. 0.30E+00   10.6     0.01222273     -1222.4315418464 -1.55E-02
    42 Broy./Diag. 0.30E+00   10.6     0.00988927     -1222.4353762746 -3.83E-03
    43 Broy./Diag. 0.30E+00   10.6     0.00357900     -1222.4240728961  1.13E-02
    44 Broy./Diag. 0.30E+00   10.6     0.00114185     -1222.4281790155 -4.11E-03
    45 Broy./Diag. 0.30E+00   10.6     0.00111395     -1222.4284241148 -2.45E-04
    46 Broy./Diag. 0.30E+00   10.6     0.00111904     -1222.4257292179  2.69E-03
    47 Broy./Diag. 0.30E+00   10.6     0.00072510     -1222.4259167952 -1.88E-04
    48 Broy./Diag. 0.30E+00   10.6     0.00062790     -1222.4289660660 -3.05E-03
    49 Broy./Diag. 0.30E+00   10.6     0.00044698     -1222.4272627344  1.70E-03
    50 Broy./Diag. 0.30E+00   10.6     0.00009643     -1222.4268111786  4.52E-04
    51 Broy./Diag. 0.30E+00   10.6     0.00011052     -1222.4272845767 -4.73E-04
    52 Broy./Diag. 0.30E+00   10.6     0.00014539     -1222.4268982338  3.86E-04
    53 Broy./Diag. 0.30E+00   10.6     0.00014462     -1222.4271754850 -2.77E-04
    54 Broy./Diag. 0.30E+00   10.6     0.00006597     -1222.4271936950 -1.82E-05
    55 Broy./Diag. 0.30E+00   10.6     0.00007127     -1222.4270758994  1.18E-04
    56 Broy./Diag. 0.30E+00   10.6     0.00005596     -1222.4270913916 -1.55E-05
    57 Broy./Diag. 0.30E+00   10.6     0.00006353     -1222.4271570516 -6.57E-05
    58 Broy./Diag. 0.30E+00   10.6     0.00004615     -1222.4271316767  2.54E-05
    59 Broy./Diag. 0.30E+00   10.6     0.00004715     -1222.4270821266  4.96E-05
    60 Broy./Diag. 0.30E+00   10.6     0.00003888     -1222.4271186275 -3.65E-05
    61 Broy./Diag. 0.30E+00   10.6     0.00000957     -1222.4271272438 -8.62E-06

  *** SCF run converged in    61 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000537220
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    611.35264769308196
  Hartree energy:                                             423.06484995760781
  Exchange-correlation energy:                               -168.35346521733462
  Dispersion energy:                                           -0.15559053481683

  Total energy:                                             -1222.42712724375792

   Calculate PDOS at iteration step                                 16
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 16
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0023620627

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.525782     5.526211    -0.051993    -0.000429
       2     Cu       2         5.511739     5.511779    -0.023517    -0.000040
       3     Cu       3         5.515732     5.515809    -0.031541    -0.000077
       4     Cu       4         5.514037     5.514087    -0.028124    -0.000050
       5     Cu       5         5.503926     5.504023    -0.007950    -0.000097
       6     Cu       6         5.498535     5.498663     0.002802    -0.000128
       7     Fe       7         7.751952     7.751826     0.496221     0.000126
       8     Fe       8         7.708415     7.708081     0.583504     0.000334
       9     Fe       9         7.718527     7.718543     0.562930    -0.000016
      10     Fe      10         7.750561     7.750461     0.498977     0.000100
      11     Fe      11         7.716617     7.716446     0.566937     0.000171
      12     Fe      12         7.754169     7.754162     0.491669     0.000006
      13     O       13         3.108912     3.108892    -0.217804     0.000019
      14     O       14         3.144321     3.144319    -0.288640     0.000002
      15     O       15         3.109323     3.109322    -0.218645     0.000002
      16     O       16         3.117983     3.117978    -0.235961     0.000005
      17     O       17         3.144995     3.144984    -0.289979     0.000011
      18     O       18         3.190944     3.190914    -0.381858     0.000030
      19     O       19         3.127562     3.127571    -0.255133    -0.000009
      20     O       20         3.136677     3.136678    -0.273355    -0.000001
      21     O       21         3.159745     3.159729    -0.319474     0.000016
      22     O       22         3.117733     3.117745    -0.235477    -0.000012
      23     O       23         3.127036     3.127028    -0.254065     0.000008
      24     O       24         3.044779     3.044749    -0.089528     0.000031
 # Total charge and spin      117.000000   117.000000    -0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.427114741072046

 --------  Informations at step =    16 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.4271147411
  Real energy change         =        -0.0009894880
  Predicted change in energy =        -0.2055328772
  Scaling factor             =         0.6582530006
  Step size                  =         0.4404932341
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              669.082

  Convergence check :
  Max. step size             =         0.4404932341
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1309066863
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.1998536145
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0596045415
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     17
 --------------------------

  Step is scaled; Scaling factor =  0.66921

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.98957615     -1221.8957479602 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6    20.01169915     -1196.2406810528  2.57E+01
     3 Broy./Diag. 0.30E+00   10.6    19.87063606     -1208.7438309378 -1.25E+01
     4 Broy./Diag. 0.30E+00   10.6     1.00789230     -1260.1029130287 -5.14E+01
     5 Broy./Diag. 0.30E+00   10.6     1.02168527     -1216.8721232840  4.32E+01
     6 Broy./Diag. 0.30E+00   10.6     0.94256958     -1216.3787855729  4.93E-01
     7 Broy./Diag. 0.30E+00   10.6     0.93990992     -1229.0115164596 -1.26E+01
     8 Broy./Diag. 0.30E+00   10.6     0.92111554     -1231.3115453792 -2.30E+00
     9 Broy./Diag. 0.30E+00   10.6     0.92377374     -1228.9422858622  2.37E+00
    10 Broy./Diag. 0.30E+00   10.6     0.86924651     -1226.7108806555  2.23E+00
    11 Broy./Diag. 0.30E+00   10.6     0.98080386     -1228.5358349591 -1.82E+00
    12 Broy./Diag. 0.30E+00   10.6     0.92469452     -1211.0609235547  1.75E+01
    13 Broy./Diag. 0.30E+00   10.6     0.86085281     -1220.3468407577 -9.29E+00
    14 Broy./Diag. 0.30E+00   10.6     0.91540195     -1221.7334472494 -1.39E+00
    15 Broy./Diag. 0.30E+00   10.6     0.83924207     -1223.3509163840 -1.62E+00
    16 Broy./Diag. 0.30E+00   10.6     0.42797223     -1221.8451210232  1.51E+00
    17 Broy./Diag. 0.30E+00   10.6     0.62414944     -1223.3819604424 -1.54E+00
    18 Broy./Diag. 0.30E+00   10.6     0.59692072     -1220.7732883011  2.61E+00
    19 Broy./Diag. 0.30E+00   10.6     0.67314839     -1221.8391651441 -1.07E+00
    20 Broy./Diag. 0.30E+00   10.6     0.79864902     -1222.3538278551 -5.15E-01
    21 Broy./Diag. 0.30E+00   10.6     0.81629471     -1221.2049310501  1.15E+00
    22 Broy./Diag. 0.30E+00   10.6     0.77208631     -1220.7331856389  4.72E-01
    23 Broy./Diag. 0.30E+00   10.6     0.81591970     -1222.0233789864 -1.29E+00
    24 Broy./Diag. 0.30E+00   10.6     0.54892545     -1222.9007887641 -8.77E-01
    25 Broy./Diag. 0.30E+00   10.6     0.66776449     -1222.2331735825  6.68E-01
    26 Broy./Diag. 0.30E+00   10.6     0.60844511     -1223.8614176371 -1.63E+00
    27 Broy./Diag. 0.30E+00   10.6     0.28605645     -1222.1503935587  1.71E+00
    28 Broy./Diag. 0.30E+00   10.6     0.30560244     -1222.1482942915  2.10E-03
    29 Broy./Diag. 0.30E+00   10.6     0.15257195     -1222.5731704850 -4.25E-01
    30 Broy./Diag. 0.30E+00   10.6     0.49550168     -1222.7833882054 -2.10E-01
    31 Broy./Diag. 0.30E+00   10.6     0.34375868     -1221.8566006444  9.27E-01
    32 Broy./Diag. 0.30E+00   10.6     0.52413526     -1222.5157783912 -6.59E-01
    33 Broy./Diag. 0.30E+00   10.6     0.52012387     -1222.2418352710  2.74E-01
    34 Broy./Diag. 0.30E+00   10.6     0.20350599     -1222.5785064968 -3.37E-01
    35 Broy./Diag. 0.30E+00   10.6     0.27101568     -1222.1396975651  4.39E-01
    36 Broy./Diag. 0.30E+00   10.6     0.12120375     -1222.7729141547 -6.33E-01
    37 Broy./Diag. 0.30E+00   10.6     0.20444673     -1222.5153525962  2.58E-01
    38 Broy./Diag. 0.30E+00   10.6     0.13810576     -1222.5797086638 -6.44E-02
    39 Broy./Diag. 0.30E+00   10.6     0.09604070     -1222.6132712166 -3.36E-02
    40 Broy./Diag. 0.30E+00   10.6     0.04944520     -1222.4109658179  2.02E-01
    41 Broy./Diag. 0.30E+00   10.6     0.03333150     -1222.5817731259 -1.71E-01
    42 Broy./Diag. 0.30E+00   10.6     0.20890852     -1222.5343421432  4.74E-02
    43 Broy./Diag. 0.30E+00   10.6     0.15047670     -1222.4994271217  3.49E-02
    44 Broy./Diag. 0.30E+00   10.6     0.07798221     -1222.4469540704  5.25E-02
    45 Broy./Diag. 0.30E+00   10.6     0.06843410     -1222.6058313861 -1.59E-01
    46 Broy./Diag. 0.30E+00   10.6     0.03870492     -1222.2050840339  4.01E-01
    47 Broy./Diag. 0.30E+00   10.6     0.02699810     -1222.5018733446 -2.97E-01
    48 Broy./Diag. 0.30E+00   10.6     0.02233288     -1222.4592861989  4.26E-02
    49 Broy./Diag. 0.30E+00   10.6     0.00821846     -1222.4738753117 -1.46E-02
    50 Broy./Diag. 0.30E+00   10.6     0.00443062     -1222.4794289613 -5.55E-03
    51 Broy./Diag. 0.30E+00   10.6     0.00487007     -1222.4768047283  2.62E-03
    52 Broy./Diag. 0.30E+00   10.6     0.00338395     -1222.4761466109  6.58E-04
    53 Broy./Diag. 0.30E+00   10.6     0.00246071     -1222.4745924646  1.55E-03
    54 Broy./Diag. 0.30E+00   10.6     0.00072390     -1222.4806386316 -6.05E-03
    55 Broy./Diag. 0.30E+00   10.6     0.00078028     -1222.4782427032  2.40E-03
    56 Broy./Diag. 0.30E+00   10.6     0.00072588     -1222.4793983046 -1.16E-03
    57 Broy./Diag. 0.30E+00   10.6     0.00046756     -1222.4790260342  3.72E-04
    58 Broy./Diag. 0.30E+00   10.6     0.00021459     -1222.4794454271 -4.19E-04
    59 Broy./Diag. 0.30E+00   10.6     0.00024718     -1222.4788191551  6.26E-04
    60 Broy./Diag. 0.30E+00   10.6     0.00016394     -1222.4791662598 -3.47E-04
    61 Broy./Diag. 0.30E+00   10.6     0.00006083     -1222.4792831544 -1.17E-04
    62 Broy./Diag. 0.30E+00   10.6     0.00004289     -1222.4790184367  2.65E-04
    63 Broy./Diag. 0.30E+00   10.6     0.00004119     -1222.4791379688 -1.20E-04
    64 Broy./Diag. 0.30E+00   10.6     0.00004068     -1222.4791647176 -2.67E-05
    65 Broy./Diag. 0.30E+00   10.6     0.00002479     -1222.4791188348  4.59E-05

  *** SCF run converged in    65 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000001958019
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.96867747912120
  Hartree energy:                                             423.30105888947901
  Exchange-correlation energy:                               -168.25747534420509
  Dispersion energy:                                           -0.15581073115060

  Total energy:                                             -1222.47911883484380

   Calculate PDOS at iteration step                                 17
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 17
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0001856187

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.509081     5.509094    -0.018175    -0.000013
       2     Cu       2         5.515076     5.515076    -0.030153    -0.000000
       3     Cu       3         5.504338     5.504342    -0.008680    -0.000003
       4     Cu       4         5.509638     5.509650    -0.019288    -0.000011
       5     Cu       5         5.524477     5.524487    -0.048964    -0.000009
       6     Cu       6         5.506032     5.506031    -0.012062     0.000001
       7     Fe       7         7.738463     7.738466     0.523071    -0.000003
       8     Fe       8         7.718435     7.718427     0.563138     0.000008
       9     Fe       9         7.702998     7.702995     0.594007     0.000002
      10     Fe      10         7.710167     7.710164     0.579668     0.000003
      11     Fe      11         7.686149     7.686136     0.627715     0.000012
      12     Fe      12         7.720311     7.720301     0.559388     0.000010
      13     O       13         3.101539     3.101536    -0.203075     0.000003
      14     O       14         3.097942     3.097942    -0.195884    -0.000000
      15     O       15         3.173446     3.173447    -0.346893    -0.000001
      16     O       16         3.106829     3.106826    -0.213655     0.000003
      17     O       17         3.136050     3.136049    -0.272099     0.000002
      18     O       18         3.108517     3.108519    -0.217036    -0.000002
      19     O       19         3.148183     3.148183    -0.296366    -0.000000
      20     O       20         3.172196     3.172199    -0.344395    -0.000002
      21     O       21         3.107423     3.107421    -0.214844     0.000002
      22     O       22         3.174994     3.174996    -0.349990    -0.000002
      23     O       23         3.164766     3.164767    -0.329533    -0.000001
      24     O       24         3.162948     3.162946    -0.325893     0.000002
 # Total charge and spin      117.000000   117.000000    -0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.479120277701213

 --------  Informations at step =    17 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.4791202777
  Real energy change         =        -0.0520055366
  Predicted change in energy =        -0.2654610879
  Scaling factor             =         0.6692141581
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              710.583

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1392616492
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.1680672633
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0439858739
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     18
 --------------------------

  Step is scaled; Scaling factor =  0.70021

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.98522206     -1221.9431441266 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6    20.38182390     -1207.4863179196  1.45E+01
     3 Broy./Diag. 0.30E+00   10.6    20.22227118     -1215.8184471382 -8.33E+00
     4 Broy./Diag. 0.30E+00   10.6     1.03281946     -1229.8568567321 -1.40E+01
     5 Broy./Diag. 0.30E+00   10.6     1.02618965     -1233.7554182034 -3.90E+00
     6 Broy./Diag. 0.30E+00   10.6     0.93487375     -1221.6651094663  1.21E+01
     7 Broy./Diag. 0.30E+00   10.6     0.94272080     -1218.7184344066  2.95E+00
     8 Broy./Diag. 0.30E+00   10.6     0.92413563     -1220.3268979310 -1.61E+00
     9 Broy./Diag. 0.30E+00   10.6     0.91301974     -1222.9871595614 -2.66E+00
    10 Broy./Diag. 0.30E+00   10.6     0.87813641     -1224.0383578475 -1.05E+00
    11 Broy./Diag. 0.30E+00   10.6     0.84673716     -1225.2448192167 -1.21E+00
    12 Broy./Diag. 0.30E+00   10.6     0.73490053     -1218.9036575493  6.34E+00
    13 Broy./Diag. 0.30E+00   10.6     0.78194777     -1224.0414319285 -5.14E+00
    14 Broy./Diag. 0.30E+00   10.6     0.69714845     -1222.7061385863  1.34E+00
    15 Broy./Diag. 0.30E+00   10.6     0.70125708     -1222.1712118945  5.35E-01
    16 Broy./Diag. 0.30E+00   10.6     0.75794111     -1223.2723176045 -1.10E+00
    17 Broy./Diag. 0.30E+00   10.6     0.69427431     -1222.6765457227  5.96E-01
    18 Broy./Diag. 0.30E+00   10.6     0.67485224     -1222.5916201371  8.49E-02
    19 Broy./Diag. 0.30E+00   10.6     0.71766300     -1222.3742138967  2.17E-01
    20 Broy./Diag. 0.30E+00   10.6     0.64901601     -1222.4847170229 -1.11E-01
    21 Broy./Diag. 0.30E+00   10.6     0.45224986     -1222.6394849524 -1.55E-01
    22 Broy./Diag. 0.30E+00   10.6     0.46797033     -1222.1993100727  4.40E-01
    23 Broy./Diag. 0.30E+00   10.6     0.20673221     -1222.7868291977 -5.88E-01
    24 Broy./Diag. 0.30E+00   10.6     0.23102849     -1222.4601420542  3.27E-01
    25 Broy./Diag. 0.30E+00   10.6     0.36080908     -1222.5481383649 -8.80E-02
    26 Broy./Diag. 0.30E+00   10.6     0.13126366     -1221.9657822575  5.82E-01
    27 Broy./Diag. 0.30E+00   10.6     0.16192823     -1222.5421694541 -5.76E-01
    28 Broy./Diag. 0.30E+00   10.6     0.34980154     -1222.3075051199  2.35E-01
    29 Broy./Diag. 0.30E+00   10.6     0.32798252     -1221.9997216711  3.08E-01
    30 Broy./Diag. 0.30E+00   10.6     0.19165986     -1222.5605320507 -5.61E-01
    31 Broy./Diag. 0.30E+00   10.6     0.16106908     -1222.4822067561  7.83E-02
    32 Broy./Diag. 0.30E+00   10.6     0.07775308     -1222.3178667164  1.64E-01
    33 Broy./Diag. 0.30E+00   10.6     0.06181459     -1222.5548075680 -2.37E-01
    34 Broy./Diag. 0.30E+00   10.6     0.07958823     -1222.3857655551  1.69E-01
    35 Broy./Diag. 0.30E+00   10.6     0.04846318     -1222.4869316735 -1.01E-01
    36 Broy./Diag. 0.30E+00   10.6     0.03244462     -1222.4503148726  3.66E-02
    37 Broy./Diag. 0.30E+00   10.6     0.02300122     -1222.4895039380 -3.92E-02
    38 Broy./Diag. 0.30E+00   10.6     0.00388650     -1222.4758259985  1.37E-02
    39 Broy./Diag. 0.30E+00   10.6     0.00412920     -1222.4590395068  1.68E-02
    40 Broy./Diag. 0.30E+00   10.6     0.00659804     -1222.4725976584 -1.36E-02
    41 Broy./Diag. 0.30E+00   10.6     0.00660785     -1222.4733701606 -7.73E-04
    42 Broy./Diag. 0.30E+00   10.6     0.00264090     -1222.4699351315  3.44E-03
    43 Broy./Diag. 0.30E+00   10.6     0.00189740     -1222.4693061670  6.29E-04
    44 Broy./Diag. 0.30E+00   10.6     0.00109174     -1222.4707712345 -1.47E-03
    45 Broy./Diag. 0.30E+00   10.6     0.00093123     -1222.4710239739 -2.53E-04
    46 Broy./Diag. 0.30E+00   10.6     0.00039473     -1222.4711487660 -1.25E-04
    47 Broy./Diag. 0.30E+00   10.6     0.00034701     -1222.4703781432  7.71E-04
    48 Broy./Diag. 0.30E+00   10.6     0.00027464     -1222.4706952130 -3.17E-04
    49 Broy./Diag. 0.30E+00   10.6     0.00009913     -1222.4709853705 -2.90E-04
    50 Broy./Diag. 0.30E+00   10.6     0.00006802     -1222.4708551431  1.30E-04
    51 Broy./Diag. 0.30E+00   10.6     0.00008057     -1222.4706497210  2.05E-04
    52 Broy./Diag. 0.30E+00   10.6     0.00009913     -1222.4708218613 -1.72E-04
    53 Broy./Diag. 0.30E+00   10.6     0.00004238     -1222.4708467823 -2.49E-05
    54 Broy./Diag. 0.30E+00   10.6     0.00003754     -1222.4707815585  6.52E-05
    55 Broy./Diag. 0.30E+00   10.6     0.00002696     -1222.4707741634  7.40E-06

  *** SCF run converged in    55 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000003893968
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.93472178624302
  Hartree energy:                                             423.31777064308562
  Exchange-correlation energy:                               -168.23167714083721
  Dispersion energy:                                           -0.15602034315223

  Total energy:                                             -1222.47077416338993

   Calculate PDOS at iteration step                                 18
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 18
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000208224

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.499061     5.499061     0.001878    -0.000000
       2     Cu       2         5.504780     5.504780    -0.009560     0.000000
       3     Cu       3         5.522515     5.522515    -0.045030    -0.000000
       4     Cu       4         5.510037     5.510037    -0.020074    -0.000000
       5     Cu       5         5.527325     5.527326    -0.054651    -0.000000
       6     Cu       6         5.523097     5.523097    -0.046193     0.000000
       7     Fe       7         7.721532     7.721533     0.556935    -0.000002
       8     Fe       8         7.708191     7.708190     0.583619     0.000001
       9     Fe       9         7.686406     7.686407     0.627187    -0.000001
      10     Fe      10         7.693197     7.693197     0.613606     0.000000
      11     Fe      11         7.699265     7.699265     0.601469     0.000000
      12     Fe      12         7.714332     7.714331     0.571337     0.000001
      13     O       13         3.166695     3.166695    -0.333389     0.000000
      14     O       14         3.130802     3.130802    -0.261605     0.000000
      15     O       15         3.159152     3.159152    -0.318304    -0.000000
      16     O       16         3.154799     3.154799    -0.309598     0.000000
      17     O       17         3.102005     3.102005    -0.204009     0.000000
      18     O       18         3.098801     3.098802    -0.197603    -0.000000
      19     O       19         3.096120     3.096120    -0.192240    -0.000000
      20     O       20         3.147789     3.147789    -0.295578     0.000000
      21     O       21         3.136118     3.136118    -0.272236     0.000000
      22     O       22         3.138962     3.138962    -0.277923    -0.000000
      23     O       23         3.184521     3.184521    -0.369042     0.000000
      24     O       24         3.174498     3.174498    -0.348996     0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.470793580852160

 --------  Informations at step =    18 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.4707935809
  Real energy change         =         0.0083266968
  Predicted change in energy =        -0.1849722278
  Scaling factor             =         0.7002143658
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              603.623

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1174231395
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.1249624171
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0424960978
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     19
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.98511776     -1221.9733513506 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6    15.25623194     -1206.8301770573  1.51E+01
     3 Broy./Diag. 0.30E+00   10.6    15.18265260     -1216.5323801946 -9.70E+00
     4 Broy./Diag. 0.30E+00   10.6     1.02475944     -1239.8148772560 -2.33E+01
     5 Broy./Diag. 0.30E+00   10.6     0.96127934     -1214.5756849056  2.52E+01
     6 Broy./Diag. 0.30E+00   10.6     0.98494906     -1232.1270915876 -1.76E+01
     7 Broy./Diag. 0.30E+00   10.6     0.95718070     -1220.1703890831  1.20E+01
     8 Broy./Diag. 0.30E+00   10.6     0.91478863     -1227.8079706922 -7.64E+00
     9 Broy./Diag. 0.30E+00   10.6     0.92301349     -1229.0288446640 -1.22E+00
    10 Broy./Diag. 0.30E+00   10.6     0.84429344     -1221.9805907210  7.05E+00
    11 Broy./Diag. 0.30E+00   10.6     0.87752514     -1220.5306406061  1.45E+00
    12 Broy./Diag. 0.30E+00   10.6     0.90004049     -1216.3176964476  4.21E+00
    13 Broy./Diag. 0.30E+00   10.6     0.83616308     -1219.9410777604 -3.62E+00
    14 Broy./Diag. 0.30E+00   10.7     0.78694392     -1221.6923279136 -1.75E+00
    15 Broy./Diag. 0.30E+00   10.6     0.81979207     -1221.4849398907  2.07E-01
    16 Broy./Diag. 0.30E+00   10.6     0.67230914     -1220.0129631744  1.47E+00
    17 Broy./Diag. 0.30E+00   10.6     0.75233903     -1221.0010918577 -9.88E-01
    18 Broy./Diag. 0.30E+00   10.6     0.79866487     -1222.6932082972 -1.69E+00
    19 Broy./Diag. 0.30E+00   10.6     0.76173243     -1222.9754239004 -2.82E-01
    20 Broy./Diag. 0.30E+00   10.6     0.69427767     -1222.5027819637  4.73E-01
    21 Broy./Diag. 0.30E+00   10.6     0.53132611     -1222.4668053997  3.60E-02
    22 Broy./Diag. 0.30E+00   10.6     0.24741477     -1222.1096385344  3.57E-01
    23 Broy./Diag. 0.30E+00   10.6     0.32667516     -1222.1877605995 -7.81E-02
    24 Broy./Diag. 0.30E+00   10.6     0.26048570     -1222.3795815379 -1.92E-01
    25 Broy./Diag. 0.30E+00   10.6     0.14693964     -1222.4587897320 -7.92E-02
    26 Broy./Diag. 0.30E+00   10.7     0.10515917     -1222.2253252329  2.33E-01
    27 Broy./Diag. 0.30E+00   10.6     0.10135094     -1222.3967933750 -1.71E-01
    28 Broy./Diag. 0.30E+00   10.6     0.18689625     -1222.4521428679 -5.53E-02
    29 Broy./Diag. 0.30E+00   10.6     0.06486174     -1222.2710988711  1.81E-01
    30 Broy./Diag. 0.30E+00   10.6     0.08145028     -1222.3016431881 -3.05E-02
    31 Broy./Diag. 0.30E+00   10.6     0.05738707     -1222.3607589015 -5.91E-02
    32 Broy./Diag. 0.30E+00   10.6     0.04408961     -1222.5204621236 -1.60E-01
    33 Broy./Diag. 0.30E+00   10.6     0.02707082     -1222.4296391348  9.08E-02
    34 Broy./Diag. 0.30E+00   10.7     0.00653387     -1222.4685539068 -3.89E-02
    35 Broy./Diag. 0.30E+00   10.6     0.01369840     -1222.4869633268 -1.84E-02
    36 Broy./Diag. 0.30E+00   10.6     0.02180816     -1222.4856911566  1.27E-03
    37 Broy./Diag. 0.30E+00   10.7     0.01491018     -1222.4613802739  2.43E-02
    38 Broy./Diag. 0.30E+00   10.6     0.00741751     -1222.4813484069 -2.00E-02
    39 Broy./Diag. 0.30E+00   10.6     0.00219911     -1222.4808040858  5.44E-04
    40 Broy./Diag. 0.30E+00   10.6     0.00156727     -1222.4745928636  6.21E-03
    41 Broy./Diag. 0.30E+00   10.7     0.00086978     -1222.4777460959 -3.15E-03
    42 Broy./Diag. 0.30E+00   10.6     0.00048779     -1222.4783425761 -5.96E-04
    43 Broy./Diag. 0.30E+00   10.6     0.00033269     -1222.4770690488  1.27E-03
    44 Broy./Diag. 0.30E+00   10.6     0.00036523     -1222.4780355199 -9.66E-04
    45 Broy./Diag. 0.30E+00   10.6     0.00028420     -1222.4780486222 -1.31E-05
    46 Broy./Diag. 0.30E+00   10.6     0.00009956     -1222.4776077838  4.41E-04
    47 Broy./Diag. 0.30E+00   10.6     0.00004469     -1222.4778455220 -2.38E-04
    48 Broy./Diag. 0.30E+00   10.7     0.00005311     -1222.4777999348  4.56E-05
    49 Broy./Diag. 0.30E+00   10.6     0.00002400     -1222.4777978793  2.06E-06

  *** SCF run converged in    49 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000001726875
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.97622416607658
  Hartree energy:                                             423.29673333658400
  Exchange-correlation energy:                               -168.25931218320270
  Dispersion energy:                                           -0.15587406839291

  Total energy:                                             -1222.47779787933496

   Calculate PDOS at iteration step                                 19
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 19
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000012208

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.513074     5.513074    -0.026149    -0.000000
       2     Cu       2         5.494379     5.494379     0.011241     0.000000
       3     Cu       3         5.525721     5.525721    -0.051442     0.000000
       4     Cu       4         5.512335     5.512335    -0.024670     0.000000
       5     Cu       5         5.507084     5.507084    -0.014169     0.000000
       6     Cu       6         5.513743     5.513743    -0.027485     0.000000
       7     Fe       7         7.709136     7.709136     0.581728    -0.000000
       8     Fe       8         7.712866     7.712866     0.574269    -0.000000
       9     Fe       9         7.712089     7.712089     0.575822    -0.000000
      10     Fe      10         7.717724     7.717724     0.564552     0.000000
      11     Fe      11         7.720269     7.720269     0.559462     0.000000
      12     Fe      12         7.706927     7.706927     0.586147    -0.000000
      13     O       13         3.162146     3.162146    -0.324292     0.000000
      14     O       14         3.189949     3.189949    -0.379899     0.000000
      15     O       15         3.110312     3.110312    -0.220624    -0.000000
      16     O       16         3.177654     3.177654    -0.355309    -0.000000
      17     O       17         3.124908     3.124908    -0.249816    -0.000000
      18     O       18         3.158827     3.158827    -0.317654    -0.000000
      19     O       19         3.114731     3.114731    -0.229462    -0.000000
      20     O       20         3.089591     3.089591    -0.179182     0.000000
      21     O       21         3.162761     3.162761    -0.325523     0.000000
      22     O       22         3.095490     3.095490    -0.190979    -0.000000
      23     O       23         3.145610     3.145610    -0.291220    -0.000000
      24     O       24         3.122674     3.122674    -0.245347     0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.477818371699186

 --------  Informations at step =    19 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.4778183717
  Real energy change         =        -0.0070247908
  Predicted change in energy =        -0.1684188857
  Scaling factor             =         0.7002143658
  Step size                  =         0.4054186608
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              542.685

  Convergence check :
  Max. step size             =         0.4054186608
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1467454704
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.1247709655
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0427958748
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     20
 --------------------------

  Step is scaled; Scaling factor =  0.81982

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.98605459     -1222.0467752358 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6    19.70349405     -1208.4081050710  1.36E+01
     3 Broy./Diag. 0.30E+00   10.6    19.61272539     -1203.7597956411  4.65E+00
     4 Broy./Diag. 0.30E+00   10.6     1.04489559     -1233.6412521999 -2.99E+01
     5 Broy./Diag. 0.30E+00   10.6     0.99549042     -1201.4750070339  3.22E+01
     6 Broy./Diag. 0.30E+00   10.6     0.99237819     -1231.5730528936 -3.01E+01
     7 Broy./Diag. 0.30E+00   10.6     0.89058691     -1227.1117529612  4.46E+00
     8 Broy./Diag. 0.30E+00   10.7     0.92716473     -1218.9224163927  8.19E+00
     9 Broy./Diag. 0.30E+00   10.6     0.88605794     -1226.1670217956 -7.24E+00
    10 Broy./Diag. 0.30E+00   10.6     0.81174162     -1222.4613937854  3.71E+00
    11 Broy./Diag. 0.30E+00   10.6     0.88416389     -1224.3185989213 -1.86E+00
    12 Broy./Diag. 0.30E+00   10.6     0.85400215     -1218.2336203955  6.08E+00
    13 Broy./Diag. 0.30E+00   10.6     0.78859060     -1221.2525663934 -3.02E+00
    14 Broy./Diag. 0.30E+00   10.6     0.72961664     -1224.6608212370 -3.41E+00
    15 Broy./Diag. 0.30E+00   10.6     0.51639905     -1221.0320843232  3.63E+00
    16 Broy./Diag. 0.30E+00   10.6     0.52167527     -1221.6164401383 -5.84E-01
    17 Broy./Diag. 0.30E+00   10.6     0.78932792     -1223.3579865600 -1.74E+00
    18 Broy./Diag. 0.30E+00   10.6     0.80535037     -1221.3787724149  1.98E+00
    19 Broy./Diag. 0.30E+00   10.6     0.80646996     -1222.0605405978 -6.82E-01
    20 Broy./Diag. 0.30E+00   10.7     0.69375690     -1221.5956862998  4.65E-01
    21 Broy./Diag. 0.30E+00   10.6     0.31859239     -1222.8245694033 -1.23E+00
    22 Broy./Diag. 0.30E+00   10.6     0.34398871     -1222.2513144847  5.73E-01
    23 Broy./Diag. 0.30E+00   10.6     0.15365410     -1222.5928416804 -3.42E-01
    24 Broy./Diag. 0.30E+00   10.6     0.07149679     -1222.3943477046  1.98E-01
    25 Broy./Diag. 0.30E+00   10.6     0.12976973     -1222.2348472402  1.60E-01
    26 Broy./Diag. 0.30E+00   10.6     0.15689032     -1222.3711273050 -1.36E-01
    27 Broy./Diag. 0.30E+00   10.6     0.10567549     -1222.6788024387 -3.08E-01
    28 Broy./Diag. 0.30E+00   10.6     0.10217294     -1222.4688397500  2.10E-01
    29 Broy./Diag. 0.30E+00   10.6     0.02431029     -1222.4084784808  6.04E-02
    30 Broy./Diag. 0.30E+00   10.6     0.01982377     -1222.5425527892 -1.34E-01
    31 Broy./Diag. 0.30E+00   10.6     0.01991369     -1222.5005888914  4.20E-02
    32 Broy./Diag. 0.30E+00   10.6     0.01079410     -1222.4967875131  3.80E-03
    33 Broy./Diag. 0.30E+00   10.6     0.00622315     -1222.5058458501 -9.06E-03
    34 Broy./Diag. 0.30E+00   10.6     0.00556667     -1222.4887276551  1.71E-02
    35 Broy./Diag. 0.30E+00   10.6     0.00476468     -1222.5060804406 -1.74E-02
    36 Broy./Diag. 0.30E+00   10.6     0.00496223     -1222.4983166707  7.76E-03
    37 Broy./Diag. 0.30E+00   10.6     0.00293300     -1222.4971391895  1.18E-03
    38 Broy./Diag. 0.30E+00   10.6     0.00079813     -1222.4987888514 -1.65E-03
    39 Broy./Diag. 0.30E+00   10.6     0.00071651     -1222.4983655178  4.23E-04
    40 Broy./Diag. 0.30E+00   10.6     0.00068654     -1222.4991260662 -7.61E-04
    41 Broy./Diag. 0.30E+00   10.6     0.00042267     -1222.4980768067  1.05E-03
    42 Broy./Diag. 0.30E+00   10.6     0.00021766     -1222.4983539593 -2.77E-04
    43 Broy./Diag. 0.30E+00   10.6     0.00015829     -1222.4993786860 -1.02E-03
    44 Broy./Diag. 0.30E+00   10.6     0.00014101     -1222.4990817537  2.97E-04
    45 Broy./Diag. 0.30E+00   10.6     0.00011441     -1222.4987622454  3.20E-04
    46 Broy./Diag. 0.30E+00   10.6     0.00007866     -1222.4987922386 -3.00E-05
    47 Broy./Diag. 0.30E+00   10.6     0.00002081     -1222.4989711628 -1.79E-04

  *** SCF run converged in    47 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000873698
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.89033085818778
  Hartree energy:                                             423.36302929838348
  Exchange-correlation energy:                               -168.26101790159734
  Dispersion energy:                                           -0.15574427885234

  Total energy:                                             -1222.49897116280999

   Calculate PDOS at iteration step                                 20
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 20
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000009530

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.526984     5.526984    -0.053968     0.000000
       2     Cu       2         5.522595     5.522595    -0.045190     0.000000
       3     Cu       3         5.509342     5.509342    -0.018683     0.000000
       4     Cu       4         5.508945     5.508945    -0.017890     0.000000
       5     Cu       5         5.504472     5.504472    -0.008943     0.000000
       6     Cu       6         5.489099     5.489099     0.021803     0.000000
       7     Fe       7         7.723293     7.723293     0.553414    -0.000000
       8     Fe       8         7.694861     7.694861     0.610277    -0.000000
       9     Fe       9         7.730363     7.730363     0.539274    -0.000000
      10     Fe      10         7.737892     7.737892     0.524217    -0.000000
      11     Fe      11         7.717665     7.717665     0.564670    -0.000000
      12     Fe      12         7.727870     7.727870     0.544260    -0.000000
      13     O       13         3.119879     3.119879    -0.239757    -0.000000
      14     O       14         3.126852     3.126852    -0.253704    -0.000000
      15     O       15         3.136951     3.136951    -0.273901     0.000000
      16     O       16         3.076414     3.076414    -0.152827     0.000000
      17     O       17         3.162246     3.162246    -0.324492     0.000000
      18     O       18         3.184963     3.184963    -0.369926     0.000000
      19     O       19         3.143000     3.143000    -0.286000     0.000000
      20     O       20         3.168246     3.168246    -0.336492     0.000000
      21     O       21         3.122294     3.122294    -0.244588     0.000000
      22     O       22         3.181285     3.181285    -0.362569     0.000000
      23     O       23         3.108406     3.108406    -0.216811    -0.000000
      24     O       24         3.076085     3.076085    -0.152170    -0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.498922191349266

 --------  Informations at step =    20 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.4989221913
  Real energy change         =        -0.0211038197
  Predicted change in energy =        -0.1601996393
  Scaling factor             =         0.8198156392
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              520.784

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1228155226
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.1256405952
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0375576454
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     21
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.98338412     -1222.1409332471 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     1.12304564     -1209.0797418918  1.31E+01
     3 Broy./Diag. 0.30E+00   10.6     1.04183692     -1206.2017551612  2.88E+00
     4 Broy./Diag. 0.30E+00   10.6     1.02519928     -1240.2237128658 -3.40E+01
     5 Broy./Diag. 0.30E+00   10.6     1.00800800     -1251.8371522807 -1.16E+01
     6 Broy./Diag. 0.30E+00   10.6     0.92692508     -1236.6601875357  1.52E+01
     7 Broy./Diag. 0.30E+00   10.6     0.94457892     -1225.8269107674  1.08E+01
     8 Broy./Diag. 0.30E+00   10.6     0.82160753     -1226.8378782497 -1.01E+00
     9 Broy./Diag. 0.30E+00   10.6     0.83990913     -1227.1562855379 -3.18E-01
    10 Broy./Diag. 0.30E+00   10.6     0.89502325     -1227.3079587788 -1.52E-01
    11 Broy./Diag. 0.30E+00   10.6     0.94748614     -1223.0251491116  4.28E+00
    12 Broy./Diag. 0.30E+00   10.6     0.94474232     -1210.9750292972  1.21E+01
    13 Broy./Diag. 0.30E+00   10.6     0.63893217     -1222.5030704220 -1.15E+01
    14 Broy./Diag. 0.30E+00   10.6     0.64811642     -1222.3008459491  2.02E-01
    15 Broy./Diag. 0.30E+00   10.6     0.74521791     -1223.4656502834 -1.16E+00
    16 Broy./Diag. 0.30E+00   10.6     0.71677540     -1221.9164833303  1.55E+00
    17 Broy./Diag. 0.30E+00   10.6     0.29120617     -1221.8452169930  7.13E-02
    18 Broy./Diag. 0.30E+00   10.6     0.71599420     -1222.6893343545 -8.44E-01
    19 Broy./Diag. 0.30E+00   10.6     0.85887961     -1221.2166170672  1.47E+00
    20 Broy./Diag. 0.30E+00   10.6     0.54282932     -1221.4492343769 -2.33E-01
    21 Broy./Diag. 0.30E+00   10.6     0.52086579     -1222.9892767844 -1.54E+00
    22 Broy./Diag. 0.30E+00   10.6     0.27647930     -1221.6463860177  1.34E+00
    23 Broy./Diag. 0.30E+00   10.6     0.29790321     -1222.9416439624 -1.30E+00
    24 Broy./Diag. 0.30E+00   10.6     0.23237434     -1221.9336129516  1.01E+00
    25 Broy./Diag. 0.30E+00   10.6     0.14316378     -1222.3290905971 -3.95E-01
    26 Broy./Diag. 0.30E+00   10.6     0.06894944     -1222.4583864248 -1.29E-01
    27 Broy./Diag. 0.30E+00   10.6     0.08352680     -1222.3533457223  1.05E-01
    28 Broy./Diag. 0.30E+00   10.6     0.05671982     -1222.4781518260 -1.25E-01
    29 Broy./Diag. 0.30E+00   10.6     0.02689576     -1222.5524238525 -7.43E-02
    30 Broy./Diag. 0.30E+00   10.6     0.02144609     -1222.5100391330  4.24E-02
    31 Broy./Diag. 0.30E+00   10.6     0.00870126     -1222.5880357042 -7.80E-02
    32 Broy./Diag. 0.30E+00   10.6     0.00873777     -1222.5512390701  3.68E-02
    33 Broy./Diag. 0.30E+00   10.6     0.00375365     -1222.5578057115 -6.57E-03
    34 Broy./Diag. 0.30E+00   10.6     0.00414415     -1222.5597388184 -1.93E-03
    35 Broy./Diag. 0.30E+00   10.6     0.00525386     -1222.5545955184  5.14E-03
    36 Broy./Diag. 0.30E+00   10.6     0.00276856     -1222.5538137635  7.82E-04
    37 Broy./Diag. 0.30E+00   10.6     0.00204337     -1222.5530280894  7.86E-04
    38 Broy./Diag. 0.30E+00   10.6     0.00223194     -1222.5557125624 -2.68E-03
    39 Broy./Diag. 0.30E+00   10.6     0.00213095     -1222.5525989573  3.11E-03
    40 Broy./Diag. 0.30E+00   10.6     0.00077581     -1222.5522037377  3.95E-04
    41 Broy./Diag. 0.30E+00   10.6     0.00053953     -1222.5538628739 -1.66E-03
    42 Broy./Diag. 0.30E+00   10.6     0.00023345     -1222.5539793338 -1.16E-04
    43 Broy./Diag. 0.30E+00   10.6     0.00018058     -1222.5531180016  8.61E-04
    44 Broy./Diag. 0.30E+00   10.6     0.00015197     -1222.5536590295 -5.41E-04
    45 Broy./Diag. 0.30E+00   10.6     0.00007974     -1222.5536098437  4.92E-05
    46 Broy./Diag. 0.30E+00   10.6     0.00008568     -1222.5535056133  1.04E-04
    47 Broy./Diag. 0.30E+00   10.6     0.00005995     -1222.5535145396 -8.93E-06
    48 Broy./Diag. 0.30E+00   10.6     0.00003567     -1222.5535488142 -3.43E-05
    49 Broy./Diag. 0.30E+00   10.6     0.00004256     -1222.5535751756 -2.64E-05
    50 Broy./Diag. 0.30E+00   10.6     0.00003110     -1222.5535461095  2.91E-05
    51 Broy./Diag. 0.30E+00   10.6     0.00001632     -1222.5535229878  2.31E-05

  *** SCF run converged in    51 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000001591357
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.67389762048128
  Hartree energy:                                             423.48196607772508
  Exchange-correlation energy:                               -168.21805041330842
  Dispersion energy:                                           -0.15576714094754

  Total energy:                                             -1222.55352298780485

   Calculate PDOS at iteration step                                 21
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 21
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000862

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.503744     5.503744    -0.007487     0.000000
       2     Cu       2         5.512459     5.512459    -0.024918    -0.000000
       3     Cu       3         5.512026     5.512026    -0.024051    -0.000000
       4     Cu       4         5.504380     5.504380    -0.008760    -0.000000
       5     Cu       5         5.515601     5.515601    -0.031202    -0.000000
       6     Cu       6         5.521180     5.521180    -0.042361     0.000000
       7     Fe       7         7.720722     7.720722     0.558556     0.000000
       8     Fe       8         7.709846     7.709846     0.580307    -0.000000
       9     Fe       9         7.706848     7.706848     0.586304    -0.000000
      10     Fe      10         7.701604     7.701604     0.596792    -0.000000
      11     Fe      11         7.693747     7.693747     0.612506     0.000000
      12     Fe      12         7.717789     7.717789     0.564422     0.000000
      13     O       13         3.133633     3.133633    -0.267266     0.000000
      14     O       14         3.119210     3.119210    -0.238419     0.000000
      15     O       15         3.144206     3.144206    -0.288411     0.000000
      16     O       16         3.152106     3.152106    -0.304212     0.000000
      17     O       17         3.137273     3.137273    -0.274547     0.000000
      18     O       18         3.102837     3.102837    -0.205674    -0.000000
      19     O       19         3.136158     3.136158    -0.272315    -0.000000
      20     O       20         3.161138     3.161138    -0.322277     0.000000
      21     O       21         3.134053     3.134053    -0.268107     0.000000
      22     O       22         3.134689     3.134689    -0.269378     0.000000
      23     O       23         3.156572     3.156572    -0.313145    -0.000000
      24     O       24         3.168178     3.168178    -0.336357    -0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.553540908054856

 --------  Informations at step =    21 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.5535409081
  Real energy change         =        -0.0546187167
  Predicted change in energy =        -0.1379767395
  Scaling factor             =         0.8198156392
  Step size                  =         0.4629570234
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              562.174

  Convergence check :
  Max. step size             =         0.4629570234
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1296762443
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0785689730
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0275137038
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     22
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.98365499     -1222.2938093551 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6    14.01331607     -1215.8520357588  6.44E+00
     3 Broy./Diag. 0.30E+00   10.6    13.92930402     -1231.7127813984 -1.59E+01
     4 Broy./Diag. 0.30E+00   10.6     1.00182626     -1231.2877151031  4.25E-01
     5 Broy./Diag. 0.30E+00   10.6     1.00336666     -1215.6280450172  1.57E+01
     6 Broy./Diag. 0.30E+00   10.6     1.00565963     -1221.0492915975 -5.42E+00
     7 Broy./Diag. 0.30E+00   10.6     0.90610707     -1235.0186691001 -1.40E+01
     8 Broy./Diag. 0.30E+00   10.6     0.83613525     -1222.2339123786  1.28E+01
     9 Broy./Diag. 0.30E+00   10.6     0.89190756     -1217.3483139673  4.89E+00
    10 Broy./Diag. 0.30E+00   10.6     0.74999993     -1219.1111301988 -1.76E+00
    11 Broy./Diag. 0.30E+00   10.6     0.83831869     -1224.0883198241 -4.98E+00
    12 Broy./Diag. 0.30E+00   10.6     0.89945573     -1218.0917847048  6.00E+00
    13 Broy./Diag. 0.30E+00   10.6     0.84651832     -1218.7201991284 -6.28E-01
    14 Broy./Diag. 0.30E+00   10.6     0.87758202     -1222.2539823003 -3.53E+00
    15 Broy./Diag. 0.30E+00   10.6     0.62635033     -1220.8220185784  1.43E+00
    16 Broy./Diag. 0.30E+00   10.6     0.83855186     -1221.3167990737 -4.95E-01
    17 Broy./Diag. 0.30E+00   10.6     0.74979149     -1223.4448789408 -2.13E+00
    18 Broy./Diag. 0.30E+00   10.6     0.61692242     -1223.4670689407 -2.22E-02
    19 Broy./Diag. 0.30E+00   10.6     0.68581745     -1223.4891415125 -2.21E-02
    20 Broy./Diag. 0.30E+00   10.6     0.67831184     -1222.4805851586  1.01E+00
    21 Broy./Diag. 0.30E+00   10.6     0.73001561     -1222.4212467884  5.93E-02
    22 Broy./Diag. 0.30E+00   10.6     0.25666901     -1220.6090908611  1.81E+00
    23 Broy./Diag. 0.30E+00   10.6     0.55498042     -1222.5202854555 -1.91E+00
    24 Broy./Diag. 0.30E+00   10.6     0.38321516     -1221.9945192346  5.26E-01
    25 Broy./Diag. 0.30E+00   10.6     0.27663675     -1222.9915286220 -9.97E-01
    26 Broy./Diag. 0.30E+00   10.6     0.33584342     -1222.2324833771  7.59E-01
    27 Broy./Diag. 0.30E+00   10.6     0.25795651     -1222.1026297088  1.30E-01
    28 Broy./Diag. 0.30E+00   10.6     0.21562360     -1222.6676831894 -5.65E-01
    29 Broy./Diag. 0.30E+00   10.6     0.17969440     -1222.2638974529  4.04E-01
    30 Broy./Diag. 0.30E+00   10.6     0.11448133     -1222.6177577539 -3.54E-01
    31 Broy./Diag. 0.30E+00   10.6     0.13200970     -1222.7369688382 -1.19E-01
    32 Broy./Diag. 0.30E+00   10.6     0.05721112     -1222.6775847354  5.94E-02
    33 Broy./Diag. 0.30E+00   10.6     0.02422342     -1222.4701992808  2.07E-01
    34 Broy./Diag. 0.30E+00   10.6     0.00538699     -1222.5863820656 -1.16E-01
    35 Broy./Diag. 0.30E+00   10.6     0.01731858     -1222.5534687295  3.29E-02
    36 Broy./Diag. 0.30E+00   10.6     0.02128713     -1222.5675503889 -1.41E-02
    37 Broy./Diag. 0.30E+00   10.6     0.00662761     -1222.5713877479 -3.84E-03
    38 Broy./Diag. 0.30E+00   10.6     0.00108831     -1222.5696667277  1.72E-03
    39 Broy./Diag. 0.30E+00   10.6     0.00185905     -1222.5722319608 -2.57E-03
    40 Broy./Diag. 0.30E+00   10.6     0.00135857     -1222.5692550497  2.98E-03
    41 Broy./Diag. 0.30E+00   10.6     0.00106851     -1222.5690956371  1.59E-04
    42 Broy./Diag. 0.30E+00   10.6     0.00067252     -1222.5702458256 -1.15E-03
    43 Broy./Diag. 0.30E+00   10.6     0.00016531     -1222.5690469291  1.20E-03
    44 Broy./Diag. 0.30E+00   10.6     0.00016551     -1222.5696975972 -6.51E-04
    45 Broy./Diag. 0.30E+00   10.6     0.00021152     -1222.5691370374  5.61E-04
    46 Broy./Diag. 0.30E+00   10.6     0.00023101     -1222.5692906021 -1.54E-04
    47 Broy./Diag. 0.30E+00   10.6     0.00014397     -1222.5696233337 -3.33E-04
    48 Broy./Diag. 0.30E+00   10.6     0.00011727     -1222.5696590990 -3.58E-05
    49 Broy./Diag. 0.30E+00   10.6     0.00004300     -1222.5695160191  1.43E-04
    50 Broy./Diag. 0.30E+00   10.6     0.00002714     -1222.5695654485 -4.94E-05

  *** SCF run converged in    50 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000001545755
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.61094458336959
  Hartree energy:                                             423.52142176366164
  Exchange-correlation energy:                               -168.21063598684520
  Dispersion energy:                                           -0.15572667646720

  Total energy:                                             -1222.56956544849209

   Calculate PDOS at iteration step                                 22
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 22
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000122

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.512915     5.512915    -0.025831     0.000000
       2     Cu       2         5.498643     5.498643     0.002715    -0.000000
       3     Cu       3         5.513333     5.513333    -0.026667     0.000000
       4     Cu       4         5.515016     5.515016    -0.030031    -0.000000
       5     Cu       5         5.517539     5.517539    -0.035077    -0.000000
       6     Cu       6         5.511373     5.511373    -0.022746     0.000000
       7     Fe       7         7.714895     7.714895     0.570210     0.000000
       8     Fe       8         7.709822     7.709822     0.580356    -0.000000
       9     Fe       9         7.705045     7.705045     0.589911    -0.000000
      10     Fe      10         7.704949     7.704949     0.590101    -0.000000
      11     Fe      11         7.711977     7.711977     0.576046    -0.000000
      12     Fe      12         7.703317     7.703317     0.593366     0.000000
      13     O       13         3.142038     3.142038    -0.284077     0.000000
      14     O       14         3.170355     3.170355    -0.340710     0.000000
      15     O       15         3.147471     3.147471    -0.294942    -0.000000
      16     O       16         3.149862     3.149862    -0.299724     0.000000
      17     O       17         3.120138     3.120138    -0.240275     0.000000
      18     O       18         3.151578     3.151578    -0.303155    -0.000000
      19     O       19         3.131160     3.131160    -0.262320    -0.000000
      20     O       20         3.111524     3.111524    -0.223048     0.000000
      21     O       21         3.132324     3.132324    -0.264648     0.000000
      22     O       22         3.133448     3.133448    -0.266896    -0.000000
      23     O       23         3.156935     3.156935    -0.313871    -0.000000
      24     O       24         3.134344     3.134344    -0.268687     0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.569570536040374

 --------  Informations at step =    22 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.5695705360
  Real energy change         =        -0.0160296280
  Predicted change in energy =        -0.0625713934
  Scaling factor             =         0.8198156392
  Step size                  =         0.2643069800
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              551.433

  Convergence check :
  Max. step size             =         0.2643069800
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0827853727
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0678685275
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0229465943
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     23
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.51838164     -1222.2740637442 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.99539530     -1222.8018388920 -5.28E-01
     3 Broy./Diag. 0.30E+00   10.6     0.98649595     -1202.2985567846  2.05E+01
     4 Broy./Diag. 0.30E+00   10.6     0.96540343     -1225.6482131911 -2.33E+01
     5 Broy./Diag. 0.30E+00   10.6     0.88239785     -1229.1393033734 -3.49E+00
     6 Broy./Diag. 0.30E+00   10.6     0.90354646     -1220.3222685717  8.82E+00
     7 Broy./Diag. 0.30E+00   10.6     0.73490279     -1219.0019248355  1.32E+00
     8 Broy./Diag. 0.30E+00   10.6     0.77958387     -1222.2207945550 -3.22E+00
     9 Broy./Diag. 0.30E+00   10.6     0.74976661     -1223.3521590669 -1.13E+00
    10 Broy./Diag. 0.30E+00   10.6     0.65058735     -1224.0012606930 -6.49E-01
    11 Broy./Diag. 0.30E+00   10.6     0.46124989     -1222.6462726544  1.35E+00
    12 Broy./Diag. 0.30E+00   10.6     0.50750602     -1222.3618043153  2.84E-01
    13 Broy./Diag. 0.30E+00   10.6     0.54350049     -1221.5016138798  8.60E-01
    14 Broy./Diag. 0.30E+00   10.6     0.66724703     -1221.8689440114 -3.67E-01
    15 Broy./Diag. 0.30E+00   10.6     0.47199029     -1222.0885394280 -2.20E-01
    16 Broy./Diag. 0.30E+00   10.6     0.27911422     -1222.7159863087 -6.27E-01
    17 Broy./Diag. 0.30E+00   10.6     0.12730238     -1222.5609042162  1.55E-01
    18 Broy./Diag. 0.30E+00   10.6     0.12779399     -1222.0560960878  5.05E-01
    19 Broy./Diag. 0.30E+00   10.6     0.15809516     -1222.3482050740 -2.92E-01
    20 Broy./Diag. 0.30E+00   10.6     0.09021341     -1222.5347963454 -1.87E-01
    21 Broy./Diag. 0.30E+00   10.6     0.06573989     -1222.3283472503  2.06E-01
    22 Broy./Diag. 0.30E+00   10.6     0.04866922     -1222.4520720931 -1.24E-01
    23 Broy./Diag. 0.30E+00   10.6     0.03445240     -1222.5873304510 -1.35E-01
    24 Broy./Diag. 0.30E+00   10.6     0.02465787     -1222.4790513818  1.08E-01
    25 Broy./Diag. 0.30E+00   10.6     0.02102922     -1222.5305602749 -5.15E-02
    26 Broy./Diag. 0.30E+00   10.6     0.01545271     -1222.5370547465 -6.49E-03
    27 Broy./Diag. 0.30E+00   10.6     0.00742066     -1222.5047654421  3.23E-02
    28 Broy./Diag. 0.30E+00   10.6     0.00365823     -1222.5164441237 -1.17E-02
    29 Broy./Diag. 0.30E+00   10.6     0.00299301     -1222.5228047513 -6.36E-03
    30 Broy./Diag. 0.30E+00   10.6     0.00197494     -1222.5115297396  1.13E-02
    31 Broy./Diag. 0.30E+00   10.6     0.00160847     -1222.5151904658 -3.66E-03
    32 Broy./Diag. 0.30E+00   10.6     0.00055851     -1222.5183846084 -3.19E-03
    33 Broy./Diag. 0.30E+00   10.6     0.00027368     -1222.5167237275  1.66E-03
    34 Broy./Diag. 0.30E+00   10.6     0.00023941     -1222.5167544651 -3.07E-05
    35 Broy./Diag. 0.30E+00   10.6     0.00024547     -1222.5173687322 -6.14E-04
    36 Broy./Diag. 0.30E+00   10.6     0.00019978     -1222.5169103761  4.58E-04
    37 Broy./Diag. 0.30E+00   10.6     0.00011252     -1222.5167933461  1.17E-04
    38 Broy./Diag. 0.30E+00   10.6     0.00004795     -1222.5170619334 -2.69E-04
    39 Broy./Diag. 0.30E+00   10.6     0.00003708     -1222.5168735424  1.88E-04
    40 Broy./Diag. 0.30E+00   10.6     0.00001172     -1222.5169356776 -6.21E-05

  *** SCF run converged in    40 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000841024
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.97233322464569
  Hartree energy:                                             423.29233479905793
  Exchange-correlation energy:                               -168.29048215666836
  Dispersion energy:                                           -0.15555240533194

  Total energy:                                             -1222.51693567755501

   Calculate PDOS at iteration step                                 23
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 23
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000093

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.513276     5.513276    -0.026551     0.000000
       2     Cu       2         5.515813     5.515813    -0.031626     0.000000
       3     Cu       3         5.514065     5.514065    -0.028131    -0.000000
       4     Cu       4         5.507783     5.507783    -0.015565     0.000000
       5     Cu       5         5.507183     5.507183    -0.014366    -0.000000
       6     Cu       6         5.513961     5.513961    -0.027922     0.000000
       7     Fe       7         7.715769     7.715769     0.568463     0.000000
       8     Fe       8         7.711917     7.711917     0.576167    -0.000000
       9     Fe       9         7.728411     7.728411     0.543178     0.000000
      10     Fe      10         7.718322     7.718322     0.563355    -0.000000
      11     Fe      11         7.728996     7.728996     0.542007    -0.000000
      12     Fe      12         7.718697     7.718697     0.562607     0.000000
      13     O       13         3.130708     3.130708    -0.261417    -0.000000
      14     O       14         3.125036     3.125036    -0.250071    -0.000000
      15     O       15         3.117244     3.117244    -0.234488     0.000000
      16     O       16         3.131867     3.131867    -0.263735    -0.000000
      17     O       17         3.139575     3.139575    -0.279151     0.000000
      18     O       18         3.125593     3.125593    -0.251187    -0.000000
      19     O       19         3.142045     3.142045    -0.284090     0.000000
      20     O       20         3.152489     3.152489    -0.304977    -0.000000
      21     O       21         3.140892     3.140892    -0.281783     0.000000
      22     O       22         3.139432     3.139432    -0.278863    -0.000000
      23     O       23         3.119664     3.119664    -0.239328    -0.000000
      24     O       24         3.141262     3.141262    -0.282525     0.000000
 # Total charge and spin      117.000000   117.000000     0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.516944639348822

 --------  Informations at step =    23 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.5169446393
  Real energy change         =         0.0526258967
  Predicted change in energy =        -0.0582072770
  Scaling factor             =         0.8198156392
  Step size                  =         0.2279732382
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              445.653

  Convergence check :
  Max. step size             =         0.2279732382
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0918002090
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.1413842355
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0411413126
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     24
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.84864152     -1222.3463778247 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     2.09488919     -1220.3932717777  1.95E+00
     3 Broy./Diag. 0.30E+00   10.6     2.04861784     -1217.1197158893  3.27E+00
     4 Broy./Diag. 0.30E+00   10.6     0.88939884     -1232.9295497854 -1.58E+01
     5 Broy./Diag. 0.30E+00   10.6     0.84764912     -1218.3311714028  1.46E+01
     6 Broy./Diag. 0.30E+00   10.6     0.88377348     -1217.2438210311  1.09E+00
     7 Broy./Diag. 0.30E+00   10.6     0.90163394     -1226.6583368020 -9.41E+00
     8 Broy./Diag. 0.30E+00   10.6     0.78314376     -1223.0929741277  3.57E+00
     9 Broy./Diag. 0.30E+00   10.6     0.77071270     -1223.8080781217 -7.15E-01
    10 Broy./Diag. 0.30E+00   10.6     0.57670337     -1223.6658229663  1.42E-01
    11 Broy./Diag. 0.30E+00   10.6     0.46544736     -1223.3521297314  3.14E-01
    12 Broy./Diag. 0.30E+00   10.6     0.33988055     -1222.2320902654  1.12E+00
    13 Broy./Diag. 0.30E+00   10.6     0.31625298     -1222.7083721554 -4.76E-01
    14 Broy./Diag. 0.30E+00   10.6     0.21106798     -1221.4986440422  1.21E+00
    15 Broy./Diag. 0.30E+00   10.6     0.29385490     -1222.5722791597 -1.07E+00
    16 Broy./Diag. 0.30E+00   10.6     0.30726893     -1221.5435173881  1.03E+00
    17 Broy./Diag. 0.30E+00   10.6     0.13459945     -1221.8928966732 -3.49E-01
    18 Broy./Diag. 0.30E+00   10.6     0.14374169     -1222.7229861361 -8.30E-01
    19 Broy./Diag. 0.30E+00   10.6     0.19150500     -1222.2945516862  4.28E-01
    20 Broy./Diag. 0.30E+00   10.6     0.21103784     -1222.3780720296 -8.35E-02
    21 Broy./Diag. 0.30E+00   10.6     0.09972357     -1222.4098311083 -3.18E-02
    22 Broy./Diag. 0.30E+00   10.6     0.07950595     -1222.7416568910 -3.32E-01
    23 Broy./Diag. 0.30E+00   10.6     0.06506396     -1222.5308366631  2.11E-01
    24 Broy./Diag. 0.30E+00   10.6     0.03229033     -1222.6420916894 -1.11E-01
    25 Broy./Diag. 0.30E+00   10.6     0.02127233     -1222.5847736738  5.73E-02
    26 Broy./Diag. 0.30E+00   10.6     0.00449723     -1222.5952391363 -1.05E-02
    27 Broy./Diag. 0.30E+00   10.6     0.01440142     -1222.5945217384  7.17E-04
    28 Broy./Diag. 0.30E+00   10.6     0.01758992     -1222.5989326641 -4.41E-03
    29 Broy./Diag. 0.30E+00   10.6     0.00542573     -1222.5803691799  1.86E-02
    30 Broy./Diag. 0.30E+00   10.6     0.00486156     -1222.5796476230  7.22E-04
    31 Broy./Diag. 0.30E+00   10.6     0.00306762     -1222.5881794530 -8.53E-03
    32 Broy./Diag. 0.30E+00   10.6     0.00260548     -1222.5879608995  2.19E-04
    33 Broy./Diag. 0.30E+00   10.6     0.00078984     -1222.5808779887  7.08E-03
    34 Broy./Diag. 0.30E+00   10.6     0.00114381     -1222.5851513442 -4.27E-03
    35 Broy./Diag. 0.30E+00   10.6     0.00074954     -1222.5841153014  1.04E-03
    36 Broy./Diag. 0.30E+00   10.6     0.00038424     -1222.5839792173  1.36E-04
    37 Broy./Diag. 0.30E+00   10.6     0.00014026     -1222.5836481037  3.31E-04
    38 Broy./Diag. 0.30E+00   10.6     0.00008163     -1222.5844259106 -7.78E-04
    39 Broy./Diag. 0.30E+00   10.6     0.00006073     -1222.5842565494  1.69E-04
    40 Broy./Diag. 0.30E+00   10.6     0.00004727     -1222.5842375991  1.90E-05
    41 Broy./Diag. 0.30E+00   10.6     0.00002472     -1222.5842027572  3.48E-05

  *** SCF run converged in    41 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000796043
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.61002061644444
  Hartree energy:                                             423.52622191152733
  Exchange-correlation energy:                               -168.22928727230908
  Dispersion energy:                                           -0.15558887313467

  Total energy:                                             -1222.58420275718049

   Calculate PDOS at iteration step                                 24
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 24
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000049

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.512409     5.512409    -0.024817     0.000000
       2     Cu       2         5.516590     5.516590    -0.033180    -0.000000
       3     Cu       3         5.515905     5.515905    -0.031809    -0.000000
       4     Cu       4         5.503178     5.503178    -0.006355    -0.000000
       5     Cu       5         5.506394     5.506394    -0.012787     0.000000
       6     Cu       6         5.507285     5.507285    -0.014570     0.000000
       7     Fe       7         7.721364     7.721364     0.557273     0.000000
       8     Fe       8         7.716215     7.716215     0.567570    -0.000000
       9     Fe       9         7.720056     7.720056     0.559888     0.000000
      10     Fe      10         7.716700     7.716700     0.566600    -0.000000
      11     Fe      11         7.708839     7.708839     0.582322    -0.000000
      12     Fe      12         7.714287     7.714287     0.571427     0.000000
      13     O       13         3.140894     3.140894    -0.281787     0.000000
      14     O       14         3.111490     3.111490    -0.222981     0.000000
      15     O       15         3.120603     3.120603    -0.241207     0.000000
      16     O       16         3.139116     3.139116    -0.278231    -0.000000
      17     O       17         3.144893     3.144893    -0.289787    -0.000000
      18     O       18         3.151399     3.151399    -0.302797    -0.000000
      19     O       19         3.126427     3.126427    -0.252855     0.000000
      20     O       20         3.163031     3.163031    -0.326063    -0.000000
      21     O       21         3.147668     3.147668    -0.295336    -0.000000
      22     O       22         3.135856     3.135856    -0.271712    -0.000000
      23     O       23         3.134848     3.134848    -0.269696     0.000000
      24     O       24         3.124555     3.124555    -0.249109    -0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.584221015915091

 --------  Informations at step =    24 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.5842210159
  Real energy change         =        -0.0672763766
  Predicted change in energy =        -0.0994685135
  Scaling factor             =         0.8198156392
  Step size                  =         0.2998302682
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              456.612

  Convergence check :
  Max. step size             =         0.2998302682
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0829913220
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0660127066
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0182594156
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     25
 --------------------------

  Step is scaled; Scaling factor =  0.96670

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.98537759     -1222.2539202740 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6    21.08630093     -1209.0508755095  1.32E+01
     3 Broy./Diag. 0.30E+00   10.6    20.82958632     -1210.2719289122 -1.22E+00
     4 Broy./Diag. 0.30E+00   10.6     1.00664042     -1241.7107590977 -3.14E+01
     5 Broy./Diag. 0.30E+00   10.6     1.02375146     -1192.6430093459  4.91E+01
     6 Broy./Diag. 0.30E+00   10.6     0.94242039     -1217.7353267129 -2.51E+01
     7 Broy./Diag. 0.30E+00   10.6     0.92299507     -1234.2556094238 -1.65E+01
     8 Broy./Diag. 0.30E+00   10.6     0.87433631     -1228.9275416917  5.33E+00
     9 Broy./Diag. 0.30E+00   10.6     0.87353066     -1220.5030718195  8.42E+00
    10 Broy./Diag. 0.30E+00   10.6     0.84950861     -1225.3670947802 -4.86E+00
    11 Broy./Diag. 0.30E+00   10.6     0.97786515     -1227.1618942138 -1.79E+00
    12 Broy./Diag. 0.30E+00   10.6     0.94327148     -1213.9386174571  1.32E+01
    13 Broy./Diag. 0.30E+00   10.6     0.92254937     -1228.2930521188 -1.44E+01
    14 Broy./Diag. 0.30E+00   10.6     0.85787636     -1218.5976241315  9.70E+00
    15 Broy./Diag. 0.30E+00   10.6     0.76121054     -1220.6434484425 -2.05E+00
    16 Broy./Diag. 0.30E+00   10.6     0.56010789     -1222.6963532931 -2.05E+00
    17 Broy./Diag. 0.30E+00   10.6     0.52216710     -1221.9760591341  7.20E-01
    18 Broy./Diag. 0.30E+00   10.6     0.75014002     -1221.5248043414  4.51E-01
    19 Broy./Diag. 0.30E+00   10.6     0.71229208     -1221.8523167718 -3.28E-01
    20 Broy./Diag. 0.30E+00   10.6     0.72770028     -1222.9341665561 -1.08E+00
    21 Broy./Diag. 0.30E+00   10.6     0.68933628     -1222.2062456015  7.28E-01
    22 Broy./Diag. 0.30E+00   10.6     0.44028620     -1222.1105219346  9.57E-02
    23 Broy./Diag. 0.30E+00   10.6     0.43755818     -1222.9961615342 -8.86E-01
    24 Broy./Diag. 0.30E+00   10.6     0.31425432     -1222.7786446181  2.18E-01
    25 Broy./Diag. 0.30E+00   10.6     0.17236614     -1222.0587609811  7.20E-01
    26 Broy./Diag. 0.30E+00   10.6     0.10554356     -1222.6314342778 -5.73E-01
    27 Broy./Diag. 0.30E+00   10.6     0.12200786     -1222.3338149016  2.98E-01
    28 Broy./Diag. 0.30E+00   10.6     0.08185977     -1222.2855862194  4.82E-02
    29 Broy./Diag. 0.30E+00   10.6     0.08441787     -1222.5277981585 -2.42E-01
    30 Broy./Diag. 0.30E+00   10.6     0.05688372     -1222.5329738162 -5.18E-03
    31 Broy./Diag. 0.30E+00   10.6     0.04425445     -1222.4372629972  9.57E-02
    32 Broy./Diag. 0.30E+00   10.6     0.01986834     -1222.5477020765 -1.10E-01
    33 Broy./Diag. 0.30E+00   10.6     0.00725894     -1222.4827923982  6.49E-02
    34 Broy./Diag. 0.30E+00   10.6     0.00865625     -1222.5079287825 -2.51E-02
    35 Broy./Diag. 0.30E+00   10.6     0.00896448     -1222.5194439790 -1.15E-02
    36 Broy./Diag. 0.30E+00   10.6     0.00550766     -1222.5058097274  1.36E-02
    37 Broy./Diag. 0.30E+00   10.6     0.00295382     -1222.5079512627 -2.14E-03
    38 Broy./Diag. 0.30E+00   10.6     0.00089093     -1222.5125422952 -4.59E-03
    39 Broy./Diag. 0.30E+00   10.6     0.00053474     -1222.5093284919  3.21E-03
    40 Broy./Diag. 0.30E+00   10.6     0.00043810     -1222.5118367593 -2.51E-03
    41 Broy./Diag. 0.30E+00   10.7     0.00049652     -1222.5116706300  1.66E-04
    42 Broy./Diag. 0.30E+00   10.6     0.00027081     -1222.5108180183  8.53E-04
    43 Broy./Diag. 0.30E+00   10.6     0.00036802     -1222.5117161718 -8.98E-04
    44 Broy./Diag. 0.30E+00   10.6     0.00015933     -1222.5110624759  6.54E-04
    45 Broy./Diag. 0.30E+00   10.6     0.00011146     -1222.5112231837 -1.61E-04
    46 Broy./Diag. 0.30E+00   10.6     0.00008005     -1222.5113329195 -1.10E-04
    47 Broy./Diag. 0.30E+00   10.6     0.00006765     -1222.5112766689  5.63E-05
    48 Broy./Diag. 0.30E+00   10.6     0.00002801     -1222.5111201452  1.57E-04

  *** SCF run converged in    48 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000001421411
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.84567990611606
  Hartree energy:                                             423.38239427895854
  Exchange-correlation energy:                               -168.24787232564859
  Dispersion energy:                                           -0.15575287114994

  Total energy:                                             -1222.51112014517844

   Calculate PDOS at iteration step                                 25
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 25
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000023

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.507255     5.507255    -0.014511     0.000000
       2     Cu       2         5.493333     5.493333     0.013335    -0.000000
       3     Cu       3         5.502749     5.502749    -0.005497    -0.000000
       4     Cu       4         5.529461     5.529461    -0.058922     0.000000
       5     Cu       5         5.523091     5.523091    -0.046182     0.000000
       6     Cu       6         5.509031     5.509031    -0.018062    -0.000000
       7     Fe       7         7.721300     7.721300     0.557399     0.000000
       8     Fe       8         7.724948     7.724948     0.550104    -0.000000
       9     Fe       9         7.712108     7.712108     0.575783     0.000000
      10     Fe      10         7.709013     7.709013     0.581974    -0.000000
      11     Fe      11         7.705454     7.705454     0.589091    -0.000000
      12     Fe      12         7.716000     7.716000     0.568001     0.000000
      13     O       13         3.124974     3.124974    -0.249947     0.000000
      14     O       14         3.195496     3.195496    -0.390992     0.000000
      15     O       15         3.177794     3.177794    -0.355589     0.000000
      16     O       16         3.113726     3.113726    -0.227452    -0.000000
      17     O       17         3.131432     3.131432    -0.262864     0.000000
      18     O       18         3.115661     3.115661    -0.231322     0.000000
      19     O       19         3.144239     3.144239    -0.288478     0.000000
      20     O       20         3.071514     3.071514    -0.143027    -0.000000
      21     O       21         3.095675     3.095675    -0.191350    -0.000000
      22     O       22         3.164826     3.164826    -0.329651     0.000000
      23     O       23         3.151594     3.151594    -0.303187     0.000000
      24     O       24         3.159327     3.159327    -0.318654    -0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.511212859207717

 --------  Informations at step =    25 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.5112128592
  Real energy change         =         0.0730081567
  Predicted change in energy =        -0.0522371720
  Scaling factor             =         0.9667032683
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              529.806

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0990052042
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.1338218362
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0380107676
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     26
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.98909719     -1222.3814130221 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6    20.73337960     -1211.9488959269  1.04E+01
     3 Broy./Diag. 0.30E+00   10.6    20.57551256     -1217.6852267526 -5.74E+00
     4 Broy./Diag. 0.30E+00   10.6     1.02813146     -1227.1399910413 -9.45E+00
     5 Broy./Diag. 0.30E+00   10.6     1.00338939     -1231.0022138791 -3.86E+00
     6 Broy./Diag. 0.30E+00   10.6     0.92464479     -1223.1684027191  7.83E+00
     7 Broy./Diag. 0.30E+00   10.6     0.92336072     -1214.2100425310  8.96E+00
     8 Broy./Diag. 0.30E+00   10.6     0.86858693     -1217.0940954066 -2.88E+00
     9 Broy./Diag. 0.30E+00   10.6     0.85750935     -1224.5943461887 -7.50E+00
    10 Broy./Diag. 0.30E+00   10.6     0.85590742     -1224.3844349413  2.10E-01
    11 Broy./Diag. 0.30E+00   10.6     0.98938197     -1223.2840046760  1.10E+00
    12 Broy./Diag. 0.30E+00   10.6     0.95484999     -1210.9704426662  1.23E+01
    13 Broy./Diag. 0.30E+00   10.6     0.86876322     -1223.1746090740 -1.22E+01
    14 Broy./Diag. 0.30E+00   10.6     0.55901095     -1220.5822246745  2.59E+00
    15 Broy./Diag. 0.30E+00   10.6     0.69287299     -1223.0148431838 -2.43E+00
    16 Broy./Diag. 0.30E+00   10.6     0.46753246     -1222.2120816693  8.03E-01
    17 Broy./Diag. 0.30E+00   10.6     0.75254043     -1222.7269545895 -5.15E-01
    18 Broy./Diag. 0.30E+00   10.6     0.62946861     -1221.9564742213  7.70E-01
    19 Broy./Diag. 0.30E+00   10.6     0.72418136     -1223.8347552180 -1.88E+00
    20 Broy./Diag. 0.30E+00   10.6     0.75786893     -1222.7267839990  1.11E+00
    21 Broy./Diag. 0.30E+00   10.6     0.55027080     -1222.5892743343  1.38E-01
    22 Broy./Diag. 0.30E+00   10.6     0.52332578     -1221.6113872230  9.78E-01
    23 Broy./Diag. 0.30E+00   10.6     0.36641901     -1222.3121223445 -7.01E-01
    24 Broy./Diag. 0.30E+00   10.6     0.50564154     -1223.1356384915 -8.24E-01
    25 Broy./Diag. 0.30E+00   10.6     0.37487284     -1222.4284113823  7.07E-01
    26 Broy./Diag. 0.30E+00   10.6     0.14869860     -1222.4170111162  1.14E-02
    27 Broy./Diag. 0.30E+00   10.6     0.12622950     -1222.8951352346 -4.78E-01
    28 Broy./Diag. 0.30E+00   10.6     0.03753088     -1222.4491821862  4.46E-01
    29 Broy./Diag. 0.30E+00   10.6     0.02865977     -1222.5758301316 -1.27E-01
    30 Broy./Diag. 0.30E+00   10.6     0.01443442     -1222.5541646669  2.17E-02
    31 Broy./Diag. 0.30E+00   10.6     0.01037987     -1222.5948117448 -4.06E-02
    32 Broy./Diag. 0.30E+00   10.6     0.00971599     -1222.5847189709  1.01E-02
    33 Broy./Diag. 0.30E+00   10.6     0.00818601     -1222.5892908293 -4.57E-03
    34 Broy./Diag. 0.30E+00   10.6     0.00238809     -1222.6039438711 -1.47E-02
    35 Broy./Diag. 0.30E+00   10.6     0.00188099     -1222.5957520003  8.19E-03
    36 Broy./Diag. 0.30E+00   10.6     0.00198054     -1222.5984518489 -2.70E-03
    37 Broy./Diag. 0.30E+00   10.6     0.00163875     -1222.5949311480  3.52E-03
    38 Broy./Diag. 0.30E+00   10.6     0.00027107     -1222.5960563410 -1.13E-03
    39 Broy./Diag. 0.30E+00   10.6     0.00022048     -1222.5961972199 -1.41E-04
    40 Broy./Diag. 0.30E+00   10.6     0.00043673     -1222.5956424282  5.55E-04
    41 Broy./Diag. 0.30E+00   10.6     0.00037802     -1222.5957163668 -7.39E-05
    42 Broy./Diag. 0.30E+00   10.6     0.00008110     -1222.5957377860 -2.14E-05
    43 Broy./Diag. 0.30E+00   10.6     0.00005670     -1222.5958593187 -1.22E-04
    44 Broy./Diag. 0.30E+00   10.6     0.00004827     -1222.5956366676  2.23E-04
    45 Broy./Diag. 0.30E+00   10.6     0.00004463     -1222.5957432679 -1.07E-04
    46 Broy./Diag. 0.30E+00   10.6     0.00002280     -1222.5957911023 -4.78E-05

  *** SCF run converged in    46 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000001427689
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.51150057580912
  Hartree energy:                                             423.58345609765291
  Exchange-correlation energy:                               -168.19949586042907
  Dispersion energy:                                           -0.15568278194720

  Total energy:                                             -1222.59579110230607

   Calculate PDOS at iteration step                                 26
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 26
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511663     5.511663    -0.023326    -0.000000
       2     Cu       2         5.508138     5.508138    -0.016276    -0.000000
       3     Cu       3         5.511885     5.511885    -0.023771    -0.000000
       4     Cu       4         5.508281     5.508281    -0.016562    -0.000000
       5     Cu       5         5.514038     5.514038    -0.028076     0.000000
       6     Cu       6         5.513336     5.513336    -0.026672    -0.000000
       7     Fe       7         7.713689     7.713689     0.572622     0.000000
       8     Fe       8         7.701335     7.701335     0.597330    -0.000000
       9     Fe       9         7.702561     7.702561     0.594878    -0.000000
      10     Fe      10         7.712945     7.712945     0.574109    -0.000000
      11     Fe      11         7.712668     7.712668     0.574664     0.000000
      12     Fe      12         7.705746     7.705746     0.588508     0.000000
      13     O       13         3.133333     3.133333    -0.266666     0.000000
      14     O       14         3.145051     3.145051    -0.290103     0.000000
      15     O       15         3.147008     3.147008    -0.294016     0.000000
      16     O       16         3.147307     3.147307    -0.294614    -0.000000
      17     O       17         3.130440     3.130440    -0.260880    -0.000000
      18     O       18         3.138289     3.138289    -0.276577     0.000000
      19     O       19         3.141417     3.141417    -0.282834    -0.000000
      20     O       20         3.144594     3.144594    -0.289188     0.000000
      21     O       21         3.136445     3.136445    -0.272891    -0.000000
      22     O       22         3.129379     3.129379    -0.258757     0.000000
      23     O       23         3.145244     3.145244    -0.290488    -0.000000
      24     O       24         3.145208     3.145208    -0.290416     0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.595772534055641

 --------  Informations at step =    26 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.5957725341
  Real energy change         =        -0.0845596748
  Predicted change in energy =        -0.0930092885
  Scaling factor             =         0.9667032683
  Step size                  =         0.3446729005
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              508.194

  Convergence check :
  Max. step size             =         0.3446729005
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0765178506
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0294528015
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0100435543
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     27
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.97759425     -1222.4465288131 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     2.40496777     -1218.0553085943  4.39E+00
     3 Broy./Diag. 0.30E+00   10.6     2.23117928     -1235.0613019859 -1.70E+01
     4 Broy./Diag. 0.30E+00   10.6     0.94134688     -1218.4570123327  1.66E+01
     5 Broy./Diag. 0.30E+00   10.6     0.99921818     -1233.4233105354 -1.50E+01
     6 Broy./Diag. 0.30E+00   10.6     0.95577682     -1215.4154674269  1.80E+01
     7 Broy./Diag. 0.30E+00   10.6     0.90947856     -1226.7144902165 -1.13E+01
     8 Broy./Diag. 0.30E+00   10.6     0.83994003     -1223.8159692601  2.90E+00
     9 Broy./Diag. 0.30E+00   10.6     0.87988000     -1220.1066035271  3.71E+00
    10 Broy./Diag. 0.30E+00   10.6     0.72013552     -1221.5699892681 -1.46E+00
    11 Broy./Diag. 0.30E+00   10.6     0.86364294     -1223.0277686940 -1.46E+00
    12 Broy./Diag. 0.30E+00   10.6     0.82094069     -1221.9185212928  1.11E+00
    13 Broy./Diag. 0.30E+00   10.6     0.74802825     -1221.6488742497  2.70E-01
    14 Broy./Diag. 0.30E+00   10.6     0.60446163     -1222.1389654048 -4.90E-01
    15 Broy./Diag. 0.30E+00   10.6     0.72490264     -1222.9484509351 -8.09E-01
    16 Broy./Diag. 0.30E+00   10.6     0.66896428     -1220.9803673665  1.97E+00
    17 Broy./Diag. 0.30E+00   10.6     0.62435983     -1221.9575556906 -9.77E-01
    18 Broy./Diag. 0.30E+00   10.6     0.29478443     -1222.5036266077 -5.46E-01
    19 Broy./Diag. 0.30E+00   10.6     0.44612826     -1221.9698916022  5.34E-01
    20 Broy./Diag. 0.30E+00   10.6     0.35694105     -1221.9938360421 -2.39E-02
    21 Broy./Diag. 0.30E+00   10.6     0.24447115     -1223.0769638754 -1.08E+00
    22 Broy./Diag. 0.30E+00   10.6     0.15328170     -1222.7215475536  3.55E-01
    23 Broy./Diag. 0.30E+00   10.6     0.07329529     -1222.6401338683  8.14E-02
    24 Broy./Diag. 0.30E+00   10.6     0.03786692     -1222.8148618362 -1.75E-01
    25 Broy./Diag. 0.30E+00   10.6     0.04147838     -1222.4500226253  3.65E-01
    26 Broy./Diag. 0.30E+00   10.6     0.03249135     -1222.5465349838 -9.65E-02
    27 Broy./Diag. 0.30E+00   10.6     0.01794658     -1222.5600685819 -1.35E-02
    28 Broy./Diag. 0.30E+00   10.6     0.01139392     -1222.5902595617 -3.02E-02
    29 Broy./Diag. 0.30E+00   10.6     0.01083097     -1222.5802495986  1.00E-02
    30 Broy./Diag. 0.30E+00   10.6     0.00624015     -1222.6005253722 -2.03E-02
    31 Broy./Diag. 0.30E+00   10.6     0.00225861     -1222.5901372488  1.04E-02
    32 Broy./Diag. 0.30E+00   10.6     0.00155735     -1222.5966554708 -6.52E-03
    33 Broy./Diag. 0.30E+00   10.6     0.00108316     -1222.5922878772  4.37E-03
    34 Broy./Diag. 0.30E+00   10.6     0.00020188     -1222.5907247176  1.56E-03
    35 Broy./Diag. 0.30E+00   10.6     0.00033935     -1222.5923973003 -1.67E-03
    36 Broy./Diag. 0.30E+00   10.6     0.00043274     -1222.5908054103  1.59E-03
    37 Broy./Diag. 0.30E+00   10.6     0.00031509     -1222.5910287610 -2.23E-04
    38 Broy./Diag. 0.30E+00   10.6     0.00019252     -1222.5917254913 -6.97E-04
    39 Broy./Diag. 0.30E+00   10.6     0.00011110     -1222.5917014840  2.40E-05
    40 Broy./Diag. 0.30E+00   10.6     0.00001026     -1222.5915723870  1.29E-04

  *** SCF run converged in    40 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000539771
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.61773949827602
  Hartree energy:                                             423.52493303203312
  Exchange-correlation energy:                               -168.24318211401990
  Dispersion energy:                                           -0.15549366102794

  Total energy:                                             -1222.59157238700959

   Calculate PDOS at iteration step                                 27
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 27
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.509356     5.509356    -0.018711    -0.000000
       2     Cu       2         5.512490     5.512490    -0.024979    -0.000000
       3     Cu       3         5.515528     5.515528    -0.031056    -0.000000
       4     Cu       4         5.509766     5.509766    -0.019533    -0.000000
       5     Cu       5         5.505115     5.505115    -0.010230    -0.000000
       6     Cu       6         5.506144     5.506144    -0.012288     0.000000
       7     Fe       7         7.719313     7.719313     0.561373    -0.000000
       8     Fe       8         7.720358     7.720358     0.559285     0.000000
       9     Fe       9         7.728881     7.728881     0.542238    -0.000000
      10     Fe      10         7.716421     7.716421     0.567159    -0.000000
      11     Fe      11         7.719338     7.719338     0.561325     0.000000
      12     Fe      12         7.724656     7.724656     0.550688     0.000000
      13     O       13         3.144813     3.144813    -0.289626     0.000000
      14     O       14         3.127637     3.127637    -0.255274     0.000000
      15     O       15         3.115429     3.115429    -0.230858     0.000000
      16     O       16         3.128255     3.128255    -0.256510    -0.000000
      17     O       17         3.142741     3.142741    -0.285482    -0.000000
      18     O       18         3.139610     3.139610    -0.279220    -0.000000
      19     O       19         3.125141     3.125141    -0.250283    -0.000000
      20     O       20         3.142449     3.142449    -0.284897    -0.000000
      21     O       21         3.145254     3.145254    -0.290507     0.000000
      22     O       22         3.146335     3.146335    -0.292669     0.000000
      23     O       23         3.127701     3.127701    -0.255401     0.000000
      24     O       24         3.127271     3.127271    -0.254542     0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.591655123047303

 --------  Informations at step =    27 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.5916551230
  Real energy change         =         0.0041174110
  Predicted change in energy =        -0.0179049964
  Scaling factor             =         0.9667032683
  Step size                  =         0.1958685303
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              445.490

  Convergence check :
  Max. step size             =         0.1958685303
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0628935716
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0415952080
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0147193959
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     28
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.42803230     -1222.5431904532 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.98541109     -1221.8490855247  6.94E-01
     3 Broy./Diag. 0.30E+00   10.6     0.96753199     -1215.6694297592  6.18E+00
     4 Broy./Diag. 0.30E+00   10.6     0.86790050     -1223.8286401043 -8.16E+00
     5 Broy./Diag. 0.30E+00   10.6     0.79674372     -1221.4863183427  2.34E+00
     6 Broy./Diag. 0.30E+00   10.6     0.77571847     -1222.6485517112 -1.16E+00
     7 Broy./Diag. 0.30E+00   10.6     0.56462507     -1223.1385612476 -4.90E-01
     8 Broy./Diag. 0.30E+00   10.6     0.54967143     -1223.9888856623 -8.50E-01
     9 Broy./Diag. 0.30E+00   10.6     0.50427438     -1222.8501629792  1.14E+00
    10 Broy./Diag. 0.30E+00   10.6     0.53466516     -1222.3691232434  4.81E-01
    11 Broy./Diag. 0.30E+00   10.6     0.49518284     -1222.1477946272  2.21E-01
    12 Broy./Diag. 0.30E+00   10.6     0.39725336     -1223.3016906580 -1.15E+00
    13 Broy./Diag. 0.30E+00   10.6     0.29946502     -1221.5585056025  1.74E+00
    14 Broy./Diag. 0.30E+00   10.6     0.05193842     -1222.6706271051 -1.11E+00
    15 Broy./Diag. 0.30E+00   10.6     0.06939865     -1222.4662371672  2.04E-01
    16 Broy./Diag. 0.30E+00   10.6     0.07811532     -1222.3894894567  7.67E-02
    17 Broy./Diag. 0.30E+00   10.6     0.04771896     -1222.5433518302 -1.54E-01
    18 Broy./Diag. 0.30E+00   10.6     0.04193620     -1222.4403174675  1.03E-01
    19 Broy./Diag. 0.30E+00   10.6     0.02666373     -1222.5537101336 -1.13E-01
    20 Broy./Diag. 0.30E+00   10.6     0.01792139     -1222.5798231231 -2.61E-02
    21 Broy./Diag. 0.30E+00   10.6     0.01337106     -1222.5798628706 -3.97E-05
    22 Broy./Diag. 0.30E+00   10.6     0.00842700     -1222.5870874663 -7.22E-03
    23 Broy./Diag. 0.30E+00   10.6     0.00688218     -1222.6154538454 -2.84E-02
    24 Broy./Diag. 0.30E+00   10.6     0.00388708     -1222.6197899326 -4.34E-03
    25 Broy./Diag. 0.30E+00   10.6     0.00144296     -1222.5993022600  2.05E-02
    26 Broy./Diag. 0.30E+00   10.6     0.00071958     -1222.6071363949 -7.83E-03
    27 Broy./Diag. 0.30E+00   10.6     0.00054056     -1222.6061088255  1.03E-03
    28 Broy./Diag. 0.30E+00   10.6     0.00037212     -1222.6049227714  1.19E-03
    29 Broy./Diag. 0.30E+00   10.6     0.00040974     -1222.6054070338 -4.84E-04
    30 Broy./Diag. 0.30E+00   10.6     0.00027740     -1222.6047149722  6.92E-04
    31 Broy./Diag. 0.30E+00   10.6     0.00012717     -1222.6049193467 -2.04E-04
    32 Broy./Diag. 0.30E+00   10.6     0.00016185     -1222.6049518609 -3.25E-05
    33 Broy./Diag. 0.30E+00   10.6     0.00006567     -1222.6048548779  9.70E-05
    34 Broy./Diag. 0.30E+00   10.6     0.00002973     -1222.6050079281 -1.53E-04

  *** SCF run converged in    34 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000920724
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.51911062457350
  Hartree energy:                                             423.58090382396381
  Exchange-correlation energy:                               -168.21387633076722
  Dispersion energy:                                           -0.15557690743542

  Total energy:                                             -1222.60500792812695

   Calculate PDOS at iteration step                                 28
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 28
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.512336     5.512336    -0.024673    -0.000000
       2     Cu       2         5.509203     5.509203    -0.018405    -0.000000
       3     Cu       3         5.511102     5.511102    -0.022205    -0.000000
       4     Cu       4         5.509680     5.509680    -0.019359    -0.000000
       5     Cu       5         5.511495     5.511495    -0.022991    -0.000000
       6     Cu       6         5.509101     5.509101    -0.018201    -0.000000
       7     Fe       7         7.714465     7.714465     0.571070     0.000000
       8     Fe       8         7.712869     7.712869     0.574262     0.000000
       9     Fe       9         7.712780     7.712780     0.574441     0.000000
      10     Fe      10         7.713583     7.713583     0.572834     0.000000
      11     Fe      11         7.712552     7.712552     0.574897     0.000000
      12     Fe      12         7.714415     7.714415     0.571169     0.000000
      13     O       13         3.134421     3.134421    -0.268842     0.000000
      14     O       14         3.138691     3.138691    -0.277381     0.000000
      15     O       15         3.139836     3.139836    -0.279673     0.000000
      16     O       16         3.138227     3.138227    -0.276453    -0.000000
      17     O       17         3.136491     3.136491    -0.272983     0.000000
      18     O       18         3.142032     3.142032    -0.284063     0.000000
      19     O       19         3.140535     3.140535    -0.281071     0.000000
      20     O       20         3.139315     3.139315    -0.278629    -0.000000
      21     O       21         3.134945     3.134945    -0.269891     0.000000
      22     O       22         3.138520     3.138520    -0.277039     0.000000
      23     O       23         3.139810     3.139810    -0.279619     0.000000
      24     O       24         3.133597     3.133597    -0.267194     0.000000
 # Total charge and spin      117.000000   117.000000     0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.605000638022602

 --------  Informations at step =    28 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6050006380
  Real energy change         =        -0.0133455150
  Predicted change in energy =        -0.0148151738
  Scaling factor             =         0.9667032683
  Step size                  =         0.0995511731
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              380.985

  Convergence check :
  Max. step size             =         0.0995511731
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0346614366
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0097759843
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0026682757
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     29
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.37871751     -1222.5760271488 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.98560277     -1221.8498226638  7.26E-01
     3 Broy./Diag. 0.30E+00   10.6     0.96556441     -1215.1850233738  6.66E+00
     4 Broy./Diag. 0.30E+00   10.6     0.82783148     -1223.8979472620 -8.71E+00
     5 Broy./Diag. 0.30E+00   10.6     0.83837937     -1221.2079144756  2.69E+00
     6 Broy./Diag. 0.30E+00   10.6     0.83139697     -1221.8722321638 -6.64E-01
     7 Broy./Diag. 0.30E+00   10.6     0.69708991     -1222.7451623885 -8.73E-01
     8 Broy./Diag. 0.30E+00   10.6     0.57890765     -1224.3030483828 -1.56E+00
     9 Broy./Diag. 0.30E+00   10.6     0.45945756     -1222.3356789647  1.97E+00
    10 Broy./Diag. 0.30E+00   10.6     0.50335971     -1222.4369710800 -1.01E-01
    11 Broy./Diag. 0.30E+00   10.6     0.34628071     -1222.4154610128  2.15E-02
    12 Broy./Diag. 0.30E+00   10.6     0.22664993     -1223.3635669683 -9.48E-01
    13 Broy./Diag. 0.30E+00   10.6     0.09635646     -1222.4952000736  8.68E-01
    14 Broy./Diag. 0.30E+00   10.6     0.10573831     -1222.7447783627 -2.50E-01
    15 Broy./Diag. 0.30E+00   10.6     0.11668807     -1222.6064147469  1.38E-01
    16 Broy./Diag. 0.30E+00   10.6     0.08780503     -1222.3614128248  2.45E-01
    17 Broy./Diag. 0.30E+00   10.6     0.08226881     -1222.4639921623 -1.03E-01
    18 Broy./Diag. 0.30E+00   10.6     0.10852198     -1222.4879435190 -2.40E-02
    19 Broy./Diag. 0.30E+00   10.6     0.07295448     -1222.6531793522 -1.65E-01
    20 Broy./Diag. 0.30E+00   10.6     0.05920054     -1222.4369229402  2.16E-01
    21 Broy./Diag. 0.30E+00   10.6     0.03950107     -1222.5178920401 -8.10E-02
    22 Broy./Diag. 0.30E+00   10.6     0.02407732     -1222.6275672909 -1.10E-01
    23 Broy./Diag. 0.30E+00   10.6     0.01152552     -1222.6301366030 -2.57E-03
    24 Broy./Diag. 0.30E+00   10.6     0.00345320     -1222.5866245685  4.35E-02
    25 Broy./Diag. 0.30E+00   10.6     0.00105122     -1222.6100360733 -2.34E-02
    26 Broy./Diag. 0.30E+00   10.6     0.00241399     -1222.6053237011  4.71E-03
    27 Broy./Diag. 0.30E+00   10.6     0.00252526     -1222.6080718458 -2.75E-03
    28 Broy./Diag. 0.30E+00   10.6     0.00137158     -1222.6045748345  3.50E-03
    29 Broy./Diag. 0.30E+00   10.6     0.00130509     -1222.6033570980  1.22E-03
    30 Broy./Diag. 0.30E+00   10.6     0.00085721     -1222.6048638316 -1.51E-03
    31 Broy./Diag. 0.30E+00   10.6     0.00115719     -1222.6034555019  1.41E-03
    32 Broy./Diag. 0.30E+00   10.6     0.00042982     -1222.6042759081 -8.20E-04
    33 Broy./Diag. 0.30E+00   10.6     0.00035176     -1222.6046296727 -3.54E-04
    34 Broy./Diag. 0.30E+00   10.6     0.00022745     -1222.6043287937  3.01E-04
    35 Broy./Diag. 0.30E+00   10.6     0.00007695     -1222.6043547592 -2.60E-05
    36 Broy./Diag. 0.30E+00   10.6     0.00004103     -1222.6043192011  3.56E-05
    37 Broy./Diag. 0.30E+00   10.6     0.00004922     -1222.6044510498 -1.32E-04
    38 Broy./Diag. 0.30E+00   10.6     0.00005704     -1222.6044463810  4.67E-06
    39 Broy./Diag. 0.30E+00   10.6     0.00004448     -1222.6043524487  9.39E-05
    40 Broy./Diag. 0.30E+00   10.6     0.00001403     -1222.6043391071  1.33E-05

  *** SCF run converged in    40 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000846966
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52972730995839
  Hartree energy:                                             423.57506187436826
  Exchange-correlation energy:                               -168.21799783942149
  Dispersion energy:                                           -0.15556131284669

  Total energy:                                             -1222.60433910714050

   Calculate PDOS at iteration step                                 29
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 29
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.508761     5.508761    -0.017522    -0.000000
       2     Cu       2         5.509522     5.509522    -0.019044    -0.000000
       3     Cu       3         5.512004     5.512004    -0.024009    -0.000000
       4     Cu       4         5.509880     5.509880    -0.019760    -0.000000
       5     Cu       5         5.510287     5.510287    -0.020573    -0.000000
       6     Cu       6         5.511564     5.511564    -0.023128    -0.000000
       7     Fe       7         7.716040     7.716040     0.567920    -0.000000
       8     Fe       8         7.712525     7.712525     0.574951     0.000000
       9     Fe       9         7.713092     7.713092     0.573816     0.000000
      10     Fe      10         7.715142     7.715142     0.569716     0.000000
      11     Fe      11         7.716524     7.716524     0.566951     0.000000
      12     Fe      12         7.714626     7.714626     0.570748    -0.000000
      13     O       13         3.138808     3.138808    -0.277616     0.000000
      14     O       14         3.140264     3.140264    -0.280528    -0.000000
      15     O       15         3.138456     3.138456    -0.276912    -0.000000
      16     O       16         3.137675     3.137675    -0.275351     0.000000
      17     O       17         3.137781     3.137781    -0.275562     0.000000
      18     O       18         3.130883     3.130883    -0.261766     0.000000
      19     O       19         3.134914     3.134914    -0.269828    -0.000000
      20     O       20         3.138127     3.138127    -0.276255     0.000000
      21     O       21         3.136444     3.136444    -0.272888     0.000000
      22     O       22         3.137161     3.137161    -0.274321     0.000000
      23     O       23         3.134759     3.134759    -0.269518     0.000000
      24     O       24         3.144761     3.144761    -0.289522     0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.604386587894396

 --------  Informations at step =    29 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6043865879
  Real energy change         =         0.0006140501
  Predicted change in energy =        -0.0011065174
  Scaling factor             =         0.9667032683
  Step size                  =         0.0630914657
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              444.761

  Convergence check :
  Max. step size             =         0.0630914657
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0152397897
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0161653859
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0043663508
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     30
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.40515508     -1222.5962829303 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.98514302     -1222.1657927720  4.30E-01
     3 Broy./Diag. 0.30E+00   10.6     0.96728071     -1216.6446369290  5.52E+00
     4 Broy./Diag. 0.30E+00   10.6     0.89879067     -1222.7825975736 -6.14E+00
     5 Broy./Diag. 0.30E+00   10.6     0.87135076     -1224.7407151993 -1.96E+00
     6 Broy./Diag. 0.30E+00   10.6     0.76902962     -1221.0786336781  3.66E+00
     7 Broy./Diag. 0.30E+00   10.6     0.68546942     -1222.1586635417 -1.08E+00
     8 Broy./Diag. 0.30E+00   10.6     0.53084370     -1223.3574624083 -1.20E+00
     9 Broy./Diag. 0.30E+00   10.6     0.42657267     -1223.5819625021 -2.25E-01
    10 Broy./Diag. 0.30E+00   10.6     0.25910593     -1222.3814577759  1.20E+00
    11 Broy./Diag. 0.30E+00   10.6     0.26557964     -1222.4238677437 -4.24E-02
    12 Broy./Diag. 0.30E+00   10.6     0.37865342     -1222.4964575734 -7.26E-02
    13 Broy./Diag. 0.30E+00   10.6     0.14364201     -1222.6388225296 -1.42E-01
    14 Broy./Diag. 0.30E+00   10.6     0.13146480     -1222.3845437576  2.54E-01
    15 Broy./Diag. 0.30E+00   10.6     0.07289976     -1222.6143678070 -2.30E-01
    16 Broy./Diag. 0.30E+00   10.6     0.09570829     -1222.4334798615  1.81E-01
    17 Broy./Diag. 0.30E+00   10.6     0.05317818     -1222.5858410693 -1.52E-01
    18 Broy./Diag. 0.30E+00   10.6     0.02265288     -1222.6212781696 -3.54E-02
    19 Broy./Diag. 0.30E+00   10.6     0.01133354     -1222.6211398803  1.38E-04
    20 Broy./Diag. 0.30E+00   10.6     0.00623159     -1222.5803399640  4.08E-02
    21 Broy./Diag. 0.30E+00   10.6     0.00419932     -1222.6124391818 -3.21E-02
    22 Broy./Diag. 0.30E+00   10.6     0.00394519     -1222.6068599446  5.58E-03
    23 Broy./Diag. 0.30E+00   10.6     0.00287064     -1222.6044363140  2.42E-03
    24 Broy./Diag. 0.30E+00   10.6     0.00131970     -1222.6060870726 -1.65E-03
    25 Broy./Diag. 0.30E+00   10.6     0.00080198     -1222.6051811764  9.06E-04
    26 Broy./Diag. 0.30E+00   10.6     0.00045505     -1222.6060212692 -8.40E-04
    27 Broy./Diag. 0.30E+00   10.6     0.00042423     -1222.6051488742  8.72E-04
    28 Broy./Diag. 0.30E+00   10.6     0.00014760     -1222.6053370384 -1.88E-04
    29 Broy./Diag. 0.30E+00   10.6     0.00017556     -1222.6058999359 -5.63E-04
    30 Broy./Diag. 0.30E+00   10.6     0.00016117     -1222.6057446939  1.55E-04
    31 Broy./Diag. 0.30E+00   10.6     0.00010801     -1222.6056737986  7.09E-05
    32 Broy./Diag. 0.30E+00   10.6     0.00004074     -1222.6054099473  2.64E-04
    33 Broy./Diag. 0.30E+00   10.6     0.00001536     -1222.6056621145 -2.52E-04

  *** SCF run converged in    33 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000810682
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52823721058280
  Hartree energy:                                             423.57615305686664
  Exchange-correlation energy:                               -168.21893194360860
  Dispersion energy:                                           -0.15555129874420

  Total energy:                                             -1222.60566211446530

   Calculate PDOS at iteration step                                 30
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 30
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511018     5.511018    -0.022035    -0.000000
       2     Cu       2         5.508974     5.508974    -0.017948    -0.000000
       3     Cu       3         5.511380     5.511380    -0.022760    -0.000000
       4     Cu       4         5.509546     5.509546    -0.019092    -0.000000
       5     Cu       5         5.510790     5.510790    -0.021580    -0.000000
       6     Cu       6         5.510021     5.510021    -0.020041    -0.000000
       7     Fe       7         7.715529     7.715529     0.568943     0.000000
       8     Fe       8         7.714157     7.714157     0.571687    -0.000000
       9     Fe       9         7.714378     7.714378     0.571243     0.000000
      10     Fe      10         7.715745     7.715745     0.568509     0.000000
      11     Fe      11         7.715563     7.715563     0.568875     0.000000
      12     Fe      12         7.715020     7.715020     0.569960    -0.000000
      13     O       13         3.135737     3.135737    -0.271473     0.000000
      14     O       14         3.139015     3.139015    -0.278030    -0.000000
      15     O       15         3.137452     3.137452    -0.274904     0.000000
      16     O       16         3.137964     3.137964    -0.275929     0.000000
      17     O       17         3.135316     3.135316    -0.270632     0.000000
      18     O       18         3.137934     3.137934    -0.275868     0.000000
      19     O       19         3.138263     3.138263    -0.276526     0.000000
      20     O       20         3.137948     3.137948    -0.275896     0.000000
      21     O       21         3.136358     3.136358    -0.272717     0.000000
      22     O       22         3.136520     3.136520    -0.273041     0.000000
      23     O       23         3.138107     3.138107    -0.276215     0.000000
      24     O       24         3.137265     3.137265    -0.274531    -0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.605626417865778

 --------  Informations at step =    30 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6056264179
  Real energy change         =        -0.0012398300
  Predicted change in energy =        -0.0012596608
  Scaling factor             =         0.9667032683
  Step size                  =         0.0382883035
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              370.479

  Convergence check :
  Max. step size             =         0.0382883035
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0099318100
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0029322363
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0009137560
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     31
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.10400277     -1222.6033935043 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.56013603     -1222.5179046341  8.55E-02
     3 Broy./Diag. 0.30E+00   10.6     0.75600102     -1220.2118134268  2.31E+00
     4 Broy./Diag. 0.30E+00   10.6     0.59747513     -1222.6470229479 -2.44E+00
     5 Broy./Diag. 0.30E+00   10.6     0.40602390     -1223.0273309201 -3.80E-01
     6 Broy./Diag. 0.30E+00   10.6     0.49566175     -1221.8554326442  1.17E+00
     7 Broy./Diag. 0.30E+00   10.6     0.32224868     -1222.2867875634 -4.31E-01
     8 Broy./Diag. 0.30E+00   10.6     0.30203548     -1222.4194559869 -1.33E-01
     9 Broy./Diag. 0.30E+00   10.6     0.21561443     -1223.2343656542 -8.15E-01
    10 Broy./Diag. 0.30E+00   10.6     0.18872206     -1222.8166752926  4.18E-01
    11 Broy./Diag. 0.30E+00   10.6     0.04759685     -1222.4982098432  3.18E-01
    12 Broy./Diag. 0.30E+00   10.6     0.02120566     -1222.6671447434 -1.69E-01
    13 Broy./Diag. 0.30E+00   10.6     0.00887847     -1222.5974291844  6.97E-02
    14 Broy./Diag. 0.30E+00   10.6     0.01578321     -1222.5976562408 -2.27E-04
    15 Broy./Diag. 0.30E+00   10.6     0.01548782     -1222.5929977783  4.66E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00747546     -1222.5978278874 -4.83E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00646123     -1222.5923247822  5.50E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00184495     -1222.6033386330 -1.10E-02
    19 Broy./Diag. 0.30E+00   10.6     0.00158835     -1222.6012792782  2.06E-03
    20 Broy./Diag. 0.30E+00   10.6     0.00104928     -1222.6044223818 -3.14E-03
    21 Broy./Diag. 0.30E+00   10.6     0.00110238     -1222.6070848827 -2.66E-03
    22 Broy./Diag. 0.30E+00   10.6     0.00067865     -1222.6065374689  5.47E-04
    23 Broy./Diag. 0.30E+00   10.6     0.00048533     -1222.6042621854  2.28E-03
    24 Broy./Diag. 0.30E+00   10.6     0.00025474     -1222.6055891848 -1.33E-03
    25 Broy./Diag. 0.30E+00   10.6     0.00018200     -1222.6062310555 -6.42E-04
    26 Broy./Diag. 0.30E+00   10.6     0.00021307     -1222.6056843072  5.47E-04
    27 Broy./Diag. 0.30E+00   10.6     0.00011206     -1222.6057210170 -3.67E-05
    28 Broy./Diag. 0.30E+00   10.6     0.00009673     -1222.6058500097 -1.29E-04
    29 Broy./Diag. 0.30E+00   10.6     0.00005655     -1222.6057399309  1.10E-04
    30 Broy./Diag. 0.30E+00   10.6     0.00004826     -1222.6057770255 -3.71E-05
    31 Broy./Diag. 0.30E+00   10.6     0.00002873     -1222.6057284494  4.86E-05

  *** SCF run converged in    31 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000818234
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52615225100499
  Hartree energy:                                             423.57723390660874
  Exchange-correlation energy:                               -168.21799075732463
  Dispersion energy:                                           -0.15555471020819

  Total energy:                                             -1222.60572844940521

   Calculate PDOS at iteration step                                 31
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 31
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511152     5.511152    -0.022304    -0.000000
       2     Cu       2         5.509518     5.509518    -0.019037    -0.000000
       3     Cu       3         5.511141     5.511141    -0.022283    -0.000000
       4     Cu       4         5.509678     5.509678    -0.019356    -0.000000
       5     Cu       5         5.510595     5.510595    -0.021191    -0.000000
       6     Cu       6         5.509816     5.509816    -0.019632    -0.000000
       7     Fe       7         7.715215     7.715215     0.569570    -0.000000
       8     Fe       8         7.714362     7.714362     0.571275     0.000000
       9     Fe       9         7.714460     7.714460     0.571081     0.000000
      10     Fe      10         7.715011     7.715011     0.569979    -0.000000
      11     Fe      11         7.714925     7.714925     0.570150     0.000000
      12     Fe      12         7.714507     7.714507     0.570986     0.000000
      13     O       13         3.135772     3.135772    -0.271544     0.000000
      14     O       14         3.138369     3.138369    -0.276738     0.000000
      15     O       15         3.138331     3.138331    -0.276663    -0.000000
      16     O       16         3.137233     3.137233    -0.274466    -0.000000
      17     O       17         3.137202     3.137202    -0.274403     0.000000
      18     O       18         3.138462     3.138462    -0.276924     0.000000
      19     O       19         3.138390     3.138390    -0.276781     0.000000
      20     O       20         3.138335     3.138335    -0.276671    -0.000000
      21     O       21         3.135683     3.135683    -0.271366     0.000000
      22     O       22         3.137890     3.137890    -0.275781     0.000000
      23     O       23         3.136673     3.136673    -0.273347     0.000000
      24     O       24         3.137278     3.137278    -0.274556     0.000000
 # Total charge and spin      117.000000   117.000000     0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.605698794413684

 --------  Informations at step =    31 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6056987944
  Real energy change         =        -0.0000723765
  Predicted change in energy =        -0.0001041793
  Scaling factor             =         0.9667032683
  Step size                  =         0.0141338341
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              349.163

  Convergence check :
  Max. step size             =         0.0141338341
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0044738259
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0027599292
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0008989301
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     32
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.02462553     -1222.6052864894 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.31197095     -1222.6137015019 -8.42E-03
     3 Broy./Diag. 0.30E+00   10.6     0.42359883     -1221.8219895291  7.92E-01
     4 Broy./Diag. 0.30E+00   10.6     0.31583767     -1222.6249529550 -8.03E-01
     5 Broy./Diag. 0.30E+00   10.6     0.32570693     -1222.4489388225  1.76E-01
     6 Broy./Diag. 0.30E+00   10.6     0.33935583     -1222.7925383495 -3.44E-01
     7 Broy./Diag. 0.30E+00   10.6     0.23064129     -1222.7341132415  5.84E-02
     8 Broy./Diag. 0.30E+00   10.6     0.22105268     -1222.4763856824  2.58E-01
     9 Broy./Diag. 0.30E+00   10.6     0.04775392     -1222.5851097477 -1.09E-01
    10 Broy./Diag. 0.30E+00   10.6     0.02693106     -1222.7186368030 -1.34E-01
    11 Broy./Diag. 0.30E+00   10.6     0.02074636     -1222.5785028186  1.40E-01
    12 Broy./Diag. 0.30E+00   10.6     0.01342438     -1222.5750083730  3.49E-03
    13 Broy./Diag. 0.30E+00   10.6     0.01006802     -1222.6172941646 -4.23E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00290898     -1222.6081103320  9.18E-03
    15 Broy./Diag. 0.30E+00   10.6     0.00342450     -1222.5957116617  1.24E-02
    16 Broy./Diag. 0.30E+00   10.6     0.00239265     -1222.6025482488 -6.84E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00172900     -1222.6039854561 -1.44E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00145813     -1222.6033827707  6.03E-04
    19 Broy./Diag. 0.30E+00   10.6     0.00133645     -1222.6049897944 -1.61E-03
    20 Broy./Diag. 0.30E+00   10.6     0.00075539     -1222.6058241637 -8.34E-04
    21 Broy./Diag. 0.30E+00   10.6     0.00013898     -1222.6053769497  4.47E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00021943     -1222.6059304058 -5.53E-04
    23 Broy./Diag. 0.30E+00   10.6     0.00023115     -1222.6059404437 -1.00E-05
    24 Broy./Diag. 0.30E+00   10.6     0.00016211     -1222.6055978971  3.43E-04
    25 Broy./Diag. 0.30E+00   10.6     0.00011355     -1222.6058881686 -2.90E-04
    26 Broy./Diag. 0.30E+00   10.6     0.00004795     -1222.6059798439 -9.17E-05
    27 Broy./Diag. 0.30E+00   10.6     0.00005630     -1222.6056941063  2.86E-04
    28 Broy./Diag. 0.30E+00   10.6     0.00003796     -1222.6057743817 -8.03E-05
    29 Broy./Diag. 0.30E+00   10.6     0.00003748     -1222.6058809898 -1.07E-04
    30 Broy./Diag. 0.30E+00   10.6     0.00002848     -1222.6058647855  1.62E-05

  *** SCF run converged in    30 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000796420
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52701766322048
  Hartree energy:                                             423.57679990865330
  Exchange-correlation energy:                               -168.21856188368861
  Dispersion energy:                                           -0.15555133401987

  Total energy:                                             -1222.60586478553932

   Calculate PDOS at iteration step                                 32
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 32
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511099     5.511099    -0.022199    -0.000000
       2     Cu       2         5.509390     5.509390    -0.018780    -0.000000
       3     Cu       3         5.511029     5.511029    -0.022059    -0.000000
       4     Cu       4         5.509728     5.509728    -0.019457    -0.000000
       5     Cu       5         5.510597     5.510597    -0.021194    -0.000000
       6     Cu       6         5.509889     5.509889    -0.019778    -0.000000
       7     Fe       7         7.715184     7.715184     0.569632    -0.000000
       8     Fe       8         7.714654     7.714654     0.570692     0.000000
       9     Fe       9         7.714683     7.714683     0.570634     0.000000
      10     Fe      10         7.714951     7.714951     0.570098    -0.000000
      11     Fe      11         7.715298     7.715298     0.569403     0.000000
      12     Fe      12         7.714765     7.714765     0.570471    -0.000000
      13     O       13         3.135744     3.135744    -0.271488    -0.000000
      14     O       14         3.138550     3.138550    -0.277100     0.000000
      15     O       15         3.138178     3.138178    -0.276355     0.000000
      16     O       16         3.137136     3.137136    -0.274271     0.000000
      17     O       17         3.136569     3.136569    -0.273138     0.000000
      18     O       18         3.138039     3.138039    -0.276077    -0.000000
      19     O       19         3.138361     3.138361    -0.276723     0.000000
      20     O       20         3.137997     3.137997    -0.275995     0.000000
      21     O       21         3.135961     3.135961    -0.271922     0.000000
      22     O       22         3.137919     3.137919    -0.275837    -0.000000
      23     O       23         3.136795     3.136795    -0.273590     0.000000
      24     O       24         3.137483     3.137483    -0.274966    -0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.605814145686736

 --------  Informations at step =    32 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6058141457
  Real energy change         =        -0.0001153513
  Predicted change in energy =        -0.0000722314
  Scaling factor             =         0.9667032683
  Step size                  =         0.0124454087
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              338.807

  Convergence check :
  Max. step size             =         0.0124454087
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0040189867
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0022414599
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0005765392
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     33
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.08227538     -1222.6057037119 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.56567775     -1222.6053252447  3.78E-04
     3 Broy./Diag. 0.30E+00   10.6     0.78596751     -1220.7254061141  1.88E+00
     4 Broy./Diag. 0.30E+00   10.6     0.58510172     -1221.6473300384 -9.22E-01
     5 Broy./Diag. 0.30E+00   10.6     0.46172561     -1222.9613097959 -1.31E+00
     6 Broy./Diag. 0.30E+00   10.6     0.48257427     -1222.4984326642  4.63E-01
     7 Broy./Diag. 0.30E+00   10.6     0.36543065     -1223.1299410769 -6.32E-01
     8 Broy./Diag. 0.30E+00   10.6     0.24728370     -1222.8509759374  2.79E-01
     9 Broy./Diag. 0.30E+00   10.6     0.13860086     -1222.2538910385  5.97E-01
    10 Broy./Diag. 0.30E+00   10.6     0.16311995     -1222.6837070092 -4.30E-01
    11 Broy./Diag. 0.30E+00   10.6     0.03222780     -1222.8391030765 -1.55E-01
    12 Broy./Diag. 0.30E+00   10.6     0.01003762     -1222.5508646518  2.88E-01
    13 Broy./Diag. 0.30E+00   10.6     0.00738258     -1222.6131285863 -6.23E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00660451     -1222.5895597536  2.36E-02
    15 Broy./Diag. 0.30E+00   10.6     0.00469958     -1222.5913947974 -1.84E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00282253     -1222.5959152149 -4.52E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00414101     -1222.6014410722 -5.53E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00438486     -1222.6014921174 -5.10E-05
    19 Broy./Diag. 0.30E+00   10.6     0.00156044     -1222.6029351641 -1.44E-03
    20 Broy./Diag. 0.30E+00   10.6     0.00079906     -1222.6052634326 -2.33E-03
    21 Broy./Diag. 0.30E+00   10.6     0.00092416     -1222.6056850470 -4.22E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00046687     -1222.6056493543  3.57E-05
    23 Broy./Diag. 0.30E+00   10.6     0.00013117     -1222.6059142884 -2.65E-04
    24 Broy./Diag. 0.30E+00   10.6     0.00014098     -1222.6060034038 -8.91E-05
    25 Broy./Diag. 0.30E+00   10.6     0.00008301     -1222.6059913396  1.21E-05
    26 Broy./Diag. 0.30E+00   10.6     0.00004518     -1222.6059100943  8.12E-05
    27 Broy./Diag. 0.30E+00   10.6     0.00005034     -1222.6059405872 -3.05E-05
    28 Broy./Diag. 0.30E+00   10.6     0.00005678     -1222.6059091404  3.14E-05
    29 Broy./Diag. 0.30E+00   10.6     0.00006833     -1222.6058958189  1.33E-05
    30 Broy./Diag. 0.30E+00   10.6     0.00002608     -1222.6058819648  1.39E-05

  *** SCF run converged in    30 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000756990
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52870468048604
  Hartree energy:                                             423.57599011390244
  Exchange-correlation energy:                               -168.21946087933472
  Dispersion energy:                                           -0.15554673971657

  Total energy:                                             -1222.60588196476169

   Calculate PDOS at iteration step                                 33
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 33
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511068     5.511068    -0.022136    -0.000000
       2     Cu       2         5.509318     5.509318    -0.018636    -0.000000
       3     Cu       3         5.510808     5.510808    -0.021615     0.000000
       4     Cu       4         5.509802     5.509802    -0.019604    -0.000000
       5     Cu       5         5.510429     5.510429    -0.020857    -0.000000
       6     Cu       6         5.510063     5.510063    -0.020126    -0.000000
       7     Fe       7         7.715411     7.715411     0.569178    -0.000000
       8     Fe       8         7.715022     7.715022     0.569955    -0.000000
       9     Fe       9         7.715042     7.715042     0.569915     0.000000
      10     Fe      10         7.715458     7.715458     0.569084    -0.000000
      11     Fe      11         7.716045     7.716045     0.567910     0.000000
      12     Fe      12         7.714329     7.714329     0.571343    -0.000000
      13     O       13         3.135582     3.135582    -0.271164     0.000000
      14     O       14         3.139031     3.139031    -0.278062     0.000000
      15     O       15         3.137794     3.137794    -0.275589    -0.000000
      16     O       16         3.136662     3.136662    -0.273323     0.000000
      17     O       17         3.135788     3.135788    -0.271577     0.000000
      18     O       18         3.137896     3.137896    -0.275791    -0.000000
      19     O       19         3.137906     3.137906    -0.275812    -0.000000
      20     O       20         3.137459     3.137459    -0.274919    -0.000000
      21     O       21         3.136928     3.136928    -0.273856     0.000000
      22     O       22         3.137539     3.137539    -0.275079    -0.000000
      23     O       23         3.136422     3.136422    -0.272844     0.000000
      24     O       24         3.138197     3.138197    -0.276394     0.000000
 # Total charge and spin      117.000000   117.000000     0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.605879597070953

 --------  Informations at step =    33 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6058795971
  Real energy change         =        -0.0000654514
  Predicted change in energy =        -0.0001206790
  Scaling factor             =         0.9667032683
  Step size                  =         0.0354177110
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              338.897

  Convergence check :
  Max. step size             =         0.0354177110
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0105708222
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0025103230
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0006245230
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     34
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.01978890     -1222.6058530849 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.23571356     -1222.5960019073  9.85E-03
     3 Broy./Diag. 0.30E+00   10.6     0.26210588     -1222.3225172322  2.73E-01
     4 Broy./Diag. 0.30E+00   10.6     0.17741754     -1222.6464784486 -3.24E-01
     5 Broy./Diag. 0.30E+00   10.6     0.21448458     -1222.5539778156  9.25E-02
     6 Broy./Diag. 0.30E+00   10.6     0.14504672     -1222.6139144100 -5.99E-02
     7 Broy./Diag. 0.30E+00   10.6     0.13117773     -1222.6190402851 -5.13E-03
     8 Broy./Diag. 0.30E+00   10.6     0.14966029     -1222.6061071489  1.29E-02
     9 Broy./Diag. 0.30E+00   10.6     0.10242225     -1222.6260940718 -2.00E-02
    10 Broy./Diag. 0.30E+00   10.6     0.08028336     -1222.5812599148  4.48E-02
    11 Broy./Diag. 0.30E+00   10.6     0.00851705     -1222.6031795227 -2.19E-02
    12 Broy./Diag. 0.30E+00   10.6     0.00316669     -1222.6207115886 -1.75E-02
    13 Broy./Diag. 0.30E+00   10.6     0.00361133     -1222.5989883553  2.17E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00195711     -1222.6013096655 -2.32E-03
    15 Broy./Diag. 0.30E+00   10.6     0.00230760     -1222.6101229214 -8.81E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00343201     -1222.6051993319  4.92E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00246996     -1222.6022074868  2.99E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00156078     -1222.6041391163 -1.93E-03
    19 Broy./Diag. 0.30E+00   10.6     0.00148350     -1222.6063273531 -2.19E-03
    20 Broy./Diag. 0.30E+00   10.6     0.00110534     -1222.6058859354  4.41E-04
    21 Broy./Diag. 0.30E+00   10.6     0.00071090     -1222.6057076463  1.78E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00020845     -1222.6055872541  1.20E-04
    23 Broy./Diag. 0.30E+00   10.6     0.00006450     -1222.6058993507 -3.12E-04
    24 Broy./Diag. 0.30E+00   10.6     0.00008456     -1222.6060983521 -1.99E-04
    25 Broy./Diag. 0.30E+00   10.6     0.00005510     -1222.6059188729  1.79E-04
    26 Broy./Diag. 0.30E+00   10.6     0.00007592     -1222.6058559576  6.29E-05
    27 Broy./Diag. 0.30E+00   10.6     0.00005450     -1222.6058887943 -3.28E-05
    28 Broy./Diag. 0.30E+00   10.6     0.00001491     -1222.6059820290 -9.32E-05

  *** SCF run converged in    28 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000763364
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52771550799434
  Hartree energy:                                             423.57648248660610
  Exchange-correlation energy:                               -168.21906273295960
  Dispersion energy:                                           -0.15554815056599

  Total energy:                                             -1222.60598202895994

   Calculate PDOS at iteration step                                 34
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 34
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511051     5.511051    -0.022102    -0.000000
       2     Cu       2         5.509299     5.509299    -0.018598    -0.000000
       3     Cu       3         5.510803     5.510803    -0.021606    -0.000000
       4     Cu       4         5.509783     5.509783    -0.019566    -0.000000
       5     Cu       5         5.510549     5.510549    -0.021097    -0.000000
       6     Cu       6         5.510055     5.510055    -0.020109    -0.000000
       7     Fe       7         7.715394     7.715394     0.569211    -0.000000
       8     Fe       8         7.714951     7.714951     0.570099     0.000000
       9     Fe       9         7.714963     7.714963     0.570073     0.000000
      10     Fe      10         7.715269     7.715269     0.569462     0.000000
      11     Fe      11         7.715500     7.715500     0.569000     0.000000
      12     Fe      12         7.714418     7.714418     0.571164    -0.000000
      13     O       13         3.135676     3.135676    -0.271352    -0.000000
      14     O       14         3.138997     3.138997    -0.277993     0.000000
      15     O       15         3.138062     3.138062    -0.276124     0.000000
      16     O       16         3.136777     3.136777    -0.273554     0.000000
      17     O       17         3.135865     3.135865    -0.271730     0.000000
      18     O       18         3.137894     3.137894    -0.275787     0.000000
      19     O       19         3.137837     3.137837    -0.275674     0.000000
      20     O       20         3.137573     3.137573    -0.275146     0.000000
      21     O       21         3.136680     3.136680    -0.273360     0.000000
      22     O       22         3.137611     3.137611    -0.275222     0.000000
      23     O       23         3.136867     3.136867    -0.273734    -0.000000
      24     O       24         3.138128     3.138128    -0.276255    -0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.605937281443630

 --------  Informations at step =    34 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6059372814
  Real energy change         =        -0.0000576844
  Predicted change in energy =        -0.0000525071
  Scaling factor             =         0.9667032683
  Step size                  =         0.0153355029
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              317.594

  Convergence check :
  Max. step size             =         0.0153355029
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0033272721
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0011183505
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003657057
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     35
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.01445626     -1222.6059032421 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.18768725     -1222.5966224930  9.28E-03
     3 Broy./Diag. 0.30E+00   10.6     0.20097781     -1222.4602458117  1.36E-01
     4 Broy./Diag. 0.30E+00   10.6     0.21199933     -1222.6298477645 -1.70E-01
     5 Broy./Diag. 0.30E+00   10.6     0.17062737     -1222.5476345830  8.22E-02
     6 Broy./Diag. 0.30E+00   10.6     0.10690491     -1222.6430320326 -9.54E-02
     7 Broy./Diag. 0.30E+00   10.6     0.09617130     -1222.5640035605  7.90E-02
     8 Broy./Diag. 0.30E+00   10.6     0.08586210     -1222.5815526201 -1.75E-02
     9 Broy./Diag. 0.30E+00   10.6     0.06861528     -1222.6067058787 -2.52E-02
    10 Broy./Diag. 0.30E+00   10.6     0.05422541     -1222.6488975024 -4.22E-02
    11 Broy./Diag. 0.30E+00   10.6     0.03184855     -1222.6260178266  2.29E-02
    12 Broy./Diag. 0.30E+00   10.6     0.00377096     -1222.5688394541  5.72E-02
    13 Broy./Diag. 0.30E+00   10.6     0.00569096     -1222.6301553123 -6.13E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00596599     -1222.6040033985  2.62E-02
    15 Broy./Diag. 0.30E+00   10.6     0.00622606     -1222.6047510066 -7.48E-04
    16 Broy./Diag. 0.30E+00   10.6     0.00511661     -1222.6035540046  1.20E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00066087     -1222.6056053986 -2.05E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00064509     -1222.6053037570  3.02E-04
    19 Broy./Diag. 0.30E+00   10.6     0.00073150     -1222.6055925814 -2.89E-04
    20 Broy./Diag. 0.30E+00   10.6     0.00048497     -1222.6056464800 -5.39E-05
    21 Broy./Diag. 0.30E+00   10.6     0.00043944     -1222.6058666333 -2.20E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00031777     -1222.6059572487 -9.06E-05
    23 Broy./Diag. 0.30E+00   10.6     0.00011711     -1222.6058802812  7.70E-05
    24 Broy./Diag. 0.30E+00   10.6     0.00010599     -1222.6060192363 -1.39E-04
    25 Broy./Diag. 0.30E+00   10.6     0.00005687     -1222.6059529839  6.63E-05
    26 Broy./Diag. 0.30E+00   10.6     0.00007955     -1222.6059104210  4.26E-05
    27 Broy./Diag. 0.30E+00   10.6     0.00006576     -1222.6059630031 -5.26E-05
    28 Broy./Diag. 0.30E+00   10.6     0.00001679     -1222.6060228247 -5.98E-05

  *** SCF run converged in    28 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000761841
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52729917221416
  Hartree energy:                                             423.57667828564036
  Exchange-correlation energy:                               -168.21888236437451
  Dispersion energy:                                           -0.15554877815718

  Total energy:                                             -1222.60602282472769

   Calculate PDOS at iteration step                                 35
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 35
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511092     5.511092    -0.022185    -0.000000
       2     Cu       2         5.509396     5.509396    -0.018793     0.000000
       3     Cu       3         5.510751     5.510751    -0.021501    -0.000000
       4     Cu       4         5.509753     5.509753    -0.019506     0.000000
       5     Cu       5         5.510527     5.510527    -0.021053    -0.000000
       6     Cu       6         5.510045     5.510045    -0.020089    -0.000000
       7     Fe       7         7.715327     7.715327     0.569346    -0.000000
       8     Fe       8         7.714936     7.714936     0.570128    -0.000000
       9     Fe       9         7.715177     7.715177     0.569645    -0.000000
      10     Fe      10         7.715235     7.715235     0.569530    -0.000000
      11     Fe      11         7.715003     7.715003     0.569993     0.000000
      12     Fe      12         7.714424     7.714424     0.571153    -0.000000
      13     O       13         3.135734     3.135734    -0.271469     0.000000
      14     O       14         3.138966     3.138966    -0.277931     0.000000
      15     O       15         3.138087     3.138087    -0.276174    -0.000000
      16     O       16         3.136806     3.136806    -0.273612    -0.000000
      17     O       17         3.136239     3.136239    -0.272477     0.000000
      18     O       18         3.138092     3.138092    -0.276184    -0.000000
      19     O       19         3.137719     3.137719    -0.275438     0.000000
      20     O       20         3.137684     3.137684    -0.275369    -0.000000
      21     O       21         3.136620     3.136620    -0.273240     0.000000
      22     O       22         3.137549     3.137549    -0.275097    -0.000000
      23     O       23         3.136877     3.136877    -0.273754     0.000000
      24     O       24         3.137961     3.137961    -0.275923     0.000000
 # Total charge and spin      117.000000   117.000000     0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.605969458006939

 --------  Informations at step =    35 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6059694580
  Real energy change         =        -0.0000321766
  Predicted change in energy =        -0.0000217167
  Scaling factor             =         0.9667032683
  Step size                  =         0.0055897763
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              317.678

  Convergence check :
  Max. step size             =         0.0055897763
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0023410753
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0007785507
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0002499224
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     36
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.05014178     -1222.6059488870 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.46313096     -1222.5991009391  6.85E-03
     3 Broy./Diag. 0.30E+00   10.6     0.37732862     -1221.9200049407  6.79E-01
     4 Broy./Diag. 0.30E+00   10.6     0.40477294     -1222.7007502454 -7.81E-01
     5 Broy./Diag. 0.30E+00   10.6     0.33971441     -1222.4136985538  2.87E-01
     6 Broy./Diag. 0.30E+00   10.6     0.22280849     -1222.6348652709 -2.21E-01
     7 Broy./Diag. 0.30E+00   10.6     0.23510908     -1222.7118554491 -7.70E-02
     8 Broy./Diag. 0.30E+00   10.6     0.20809405     -1222.4577367791  2.54E-01
     9 Broy./Diag. 0.30E+00   10.6     0.12985182     -1222.6026008819 -1.45E-01
    10 Broy./Diag. 0.30E+00   10.6     0.11835538     -1222.5802168789  2.24E-02
    11 Broy./Diag. 0.30E+00   10.6     0.02693179     -1222.6949917168 -1.15E-01
    12 Broy./Diag. 0.30E+00   10.6     0.00414578     -1222.5199849189  1.75E-01
    13 Broy./Diag. 0.30E+00   10.6     0.01112134     -1222.6292385323 -1.09E-01
    14 Broy./Diag. 0.30E+00   10.6     0.00643392     -1222.6010383335  2.82E-02
    15 Broy./Diag. 0.30E+00   10.6     0.00893263     -1222.6006140684  4.24E-04
    16 Broy./Diag. 0.30E+00   10.6     0.00609640     -1222.6008686161 -2.55E-04
    17 Broy./Diag. 0.30E+00   10.6     0.00378785     -1222.6013987438 -5.30E-04
    18 Broy./Diag. 0.30E+00   10.6     0.00278363     -1222.6051178141 -3.72E-03
    19 Broy./Diag. 0.30E+00   10.6     0.00274909     -1222.6026257565  2.49E-03
    20 Broy./Diag. 0.30E+00   10.6     0.00055606     -1222.6043888117 -1.76E-03
    21 Broy./Diag. 0.30E+00   10.6     0.00047742     -1222.6050053159 -6.17E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00050643     -1222.6057753963 -7.70E-04
    23 Broy./Diag. 0.30E+00   10.6     0.00038810     -1222.6060923302 -3.17E-04
    24 Broy./Diag. 0.30E+00   10.6     0.00037783     -1222.6052731295  8.19E-04
    25 Broy./Diag. 0.30E+00   10.6     0.00013813     -1222.6060880367 -8.15E-04
    26 Broy./Diag. 0.30E+00   10.6     0.00012896     -1222.6061422523 -5.42E-05
    27 Broy./Diag. 0.30E+00   10.6     0.00007431     -1222.6061391688  3.08E-06
    28 Broy./Diag. 0.30E+00   10.6     0.00007458     -1222.6060159161  1.23E-04
    29 Broy./Diag. 0.30E+00   10.6     0.00003718     -1222.6059568331  5.91E-05
    30 Broy./Diag. 0.30E+00   10.6     0.00003107     -1222.6060719216 -1.15E-04
    31 Broy./Diag. 0.30E+00   10.6     0.00002691     -1222.6060431612  2.88E-05

  *** SCF run converged in    31 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000756697
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52686483678303
  Hartree energy:                                             423.57691932965315
  Exchange-correlation energy:                               -168.21870883491982
  Dispersion energy:                                           -0.15554935260705

  Total energy:                                             -1222.60604316119247

   Calculate PDOS at iteration step                                 36
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 36
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511120     5.511120    -0.022240    -0.000000
       2     Cu       2         5.509457     5.509457    -0.018914     0.000000
       3     Cu       3         5.510597     5.510597    -0.021193     0.000000
       4     Cu       4         5.509855     5.509855    -0.019711     0.000000
       5     Cu       5         5.510542     5.510542    -0.021084    -0.000000
       6     Cu       6         5.510048     5.510048    -0.020096     0.000000
       7     Fe       7         7.715407     7.715407     0.569186    -0.000000
       8     Fe       8         7.714873     7.714873     0.570253    -0.000000
       9     Fe       9         7.715296     7.715296     0.569407     0.000000
      10     Fe      10         7.715366     7.715366     0.569267    -0.000000
      11     Fe      11         7.714515     7.714515     0.570969     0.000000
      12     Fe      12         7.714325     7.714325     0.571350    -0.000000
      13     O       13         3.135684     3.135684    -0.271369    -0.000000
      14     O       14         3.139343     3.139343    -0.278687     0.000000
      15     O       15         3.138330     3.138330    -0.276659    -0.000000
      16     O       16         3.136334     3.136334    -0.272669    -0.000000
      17     O       17         3.136323     3.136323    -0.272645     0.000000
      18     O       18         3.138253     3.138253    -0.276507    -0.000000
      19     O       19         3.137318     3.137318    -0.274635    -0.000000
      20     O       20         3.137583     3.137583    -0.275166     0.000000
      21     O       21         3.136821     3.136821    -0.273642     0.000000
      22     O       22         3.137595     3.137595    -0.275190    -0.000000
      23     O       23         3.136913     3.136913    -0.273827    -0.000000
      24     O       24         3.138100     3.138100    -0.276200    -0.000000
 # Total charge and spin      117.000000   117.000000     0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606001720232371

 --------  Informations at step =    36 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6060017202
  Real energy change         =        -0.0000322622
  Predicted change in energy =        -0.0000324983
  Scaling factor             =         0.9667032683
  Step size                  =         0.0169333574
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              349.465

  Convergence check :
  Max. step size             =         0.0169333574
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0055868325
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0008344380
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0002534686
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     37
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.01379023     -1222.6059984679 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.20114899     -1222.6054676265  5.31E-04
     3 Broy./Diag. 0.30E+00   10.6     0.20516576     -1222.4960306554  1.09E-01
     4 Broy./Diag. 0.30E+00   10.6     0.22888595     -1222.6211409131 -1.25E-01
     5 Broy./Diag. 0.30E+00   10.6     0.21816306     -1222.5144768670  1.07E-01
     6 Broy./Diag. 0.30E+00   10.6     0.11445148     -1222.6364286450 -1.22E-01
     7 Broy./Diag. 0.30E+00   10.6     0.10254468     -1222.5594887063  7.69E-02
     8 Broy./Diag. 0.30E+00   10.6     0.06601895     -1222.6090672930 -4.96E-02
     9 Broy./Diag. 0.30E+00   10.6     0.07342991     -1222.5848542538  2.42E-02
    10 Broy./Diag. 0.30E+00   10.6     0.04174474     -1222.6205128416 -3.57E-02
    11 Broy./Diag. 0.30E+00   10.6     0.03839010     -1222.5963333550  2.42E-02
    12 Broy./Diag. 0.30E+00   10.6     0.00389329     -1222.5980224826 -1.69E-03
    13 Broy./Diag. 0.30E+00   10.6     0.00712587     -1222.6206730350 -2.27E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00432660     -1222.6122722932  8.40E-03
    15 Broy./Diag. 0.30E+00   10.6     0.00588594     -1222.6013781422  1.09E-02
    16 Broy./Diag. 0.30E+00   10.6     0.00424168     -1222.6008982894  4.80E-04
    17 Broy./Diag. 0.30E+00   10.6     0.00228429     -1222.6075082126 -6.61E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00175196     -1222.6052156498  2.29E-03
    19 Broy./Diag. 0.30E+00   10.6     0.00142334     -1222.6051334882  8.22E-05
    20 Broy./Diag. 0.30E+00   10.6     0.00138548     -1222.6059973731 -8.64E-04
    21 Broy./Diag. 0.30E+00   10.6     0.00043194     -1222.6060925304 -9.52E-05
    22 Broy./Diag. 0.30E+00   10.6     0.00039110     -1222.6057533884  3.39E-04
    23 Broy./Diag. 0.30E+00   10.6     0.00009411     -1222.6060281349 -2.75E-04
    24 Broy./Diag. 0.30E+00   10.6     0.00009040     -1222.6059482239  7.99E-05
    25 Broy./Diag. 0.30E+00   10.6     0.00007166     -1222.6059477277  4.96E-07
    26 Broy./Diag. 0.30E+00   10.6     0.00008827     -1222.6060349265 -8.72E-05
    27 Broy./Diag. 0.30E+00   10.6     0.00004682     -1222.6060193073  1.56E-05
    28 Broy./Diag. 0.30E+00   10.6     0.00003445     -1222.6059977839  2.15E-05
    29 Broy./Diag. 0.30E+00   10.6     0.00001894     -1222.6059909874  6.80E-06

  *** SCF run converged in    29 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000756173
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52708145274255
  Hartree energy:                                             423.57682543099577
  Exchange-correlation energy:                               -168.21877972720904
  Dispersion energy:                                           -0.15554900381157

  Total energy:                                             -1222.60599098738930

   Calculate PDOS at iteration step                                 37
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 37
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511132     5.511132    -0.022265     0.000000
       2     Cu       2         5.509496     5.509496    -0.018992     0.000000
       3     Cu       3         5.510575     5.510575    -0.021151     0.000000
       4     Cu       4         5.509854     5.509854    -0.019708     0.000000
       5     Cu       5         5.510511     5.510511    -0.021022     0.000000
       6     Cu       6         5.510065     5.510065    -0.020129     0.000000
       7     Fe       7         7.715455     7.715455     0.569091    -0.000000
       8     Fe       8         7.715036     7.715036     0.569928    -0.000000
       9     Fe       9         7.715225     7.715225     0.569550     0.000000
      10     Fe      10         7.715395     7.715395     0.569210    -0.000000
      11     Fe      11         7.714438     7.714438     0.571124     0.000000
      12     Fe      12         7.714322     7.714322     0.571357    -0.000000
      13     O       13         3.135606     3.135606    -0.271213    -0.000000
      14     O       14         3.139328     3.139328    -0.278657    -0.000000
      15     O       15         3.138396     3.138396    -0.276791     0.000000
      16     O       16         3.136319     3.136319    -0.272639     0.000000
      17     O       17         3.136486     3.136486    -0.272973    -0.000000
      18     O       18         3.138279     3.138279    -0.276558    -0.000000
      19     O       19         3.137244     3.137244    -0.274488     0.000000
      20     O       20         3.137488     3.137488    -0.274977     0.000000
      21     O       21         3.136908     3.136908    -0.273816    -0.000000
      22     O       22         3.137516     3.137516    -0.275033    -0.000000
      23     O       23         3.136783     3.136783    -0.273567    -0.000000
      24     O       24         3.138141     3.138141    -0.276282    -0.000000
 # Total charge and spin      117.000000   117.000000     0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606016542675434

 --------  Informations at step =    37 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6060165427
  Real energy change         =        -0.0000148224
  Predicted change in energy =        -0.0000091735
  Scaling factor             =         0.9667032683
  Step size                  =         0.0056892678
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              328.279

  Convergence check :
  Max. step size             =         0.0056892678
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0016379463
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0007411253
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0002044952
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     38
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.01664515     -1222.6060032472 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.23819828     -1222.6082523354 -2.25E-03
     3 Broy./Diag. 0.30E+00   10.6     0.25175172     -1222.2466995135  3.62E-01
     4 Broy./Diag. 0.30E+00   10.6     0.24784765     -1222.6492321701 -4.03E-01
     5 Broy./Diag. 0.30E+00   10.6     0.27019004     -1222.3742013375  2.75E-01
     6 Broy./Diag. 0.30E+00   10.6     0.14744095     -1222.6768212823 -3.03E-01
     7 Broy./Diag. 0.30E+00   10.6     0.12111899     -1222.6089206243  6.79E-02
     8 Broy./Diag. 0.30E+00   10.6     0.08637380     -1222.5718520439  3.71E-02
     9 Broy./Diag. 0.30E+00   10.6     0.04940402     -1222.6113085033 -3.95E-02
    10 Broy./Diag. 0.30E+00   10.6     0.03233695     -1222.6669514122 -5.56E-02
    11 Broy./Diag. 0.30E+00   10.6     0.02201005     -1222.6296858090  3.73E-02
    12 Broy./Diag. 0.30E+00   10.6     0.00335866     -1222.5674891770  6.22E-02
    13 Broy./Diag. 0.30E+00   10.6     0.00646367     -1222.6240524024 -5.66E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00515309     -1222.6058922661  1.82E-02
    15 Broy./Diag. 0.30E+00   10.6     0.00516491     -1222.6022361008  3.66E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00410068     -1222.6003294633  1.91E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00057422     -1222.6054043939 -5.07E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00046646     -1222.6049103776  4.94E-04
    19 Broy./Diag. 0.30E+00   10.6     0.00033353     -1222.6049913393 -8.10E-05
    20 Broy./Diag. 0.30E+00   10.6     0.00038897     -1222.6054709970 -4.80E-04
    21 Broy./Diag. 0.30E+00   10.6     0.00032648     -1222.6061368090 -6.66E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00024070     -1222.6061093651  2.74E-05
    23 Broy./Diag. 0.30E+00   10.6     0.00028294     -1222.6059901171  1.19E-04
    24 Broy./Diag. 0.30E+00   10.6     0.00015102     -1222.6059015608  8.86E-05
    25 Broy./Diag. 0.30E+00   10.6     0.00007415     -1222.6061325964 -2.31E-04
    26 Broy./Diag. 0.30E+00   10.6     0.00002854     -1222.6061156749  1.69E-05

  *** SCF run converged in    26 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000758618
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52726412309767
  Hartree energy:                                             423.57663079875670
  Exchange-correlation energy:                               -168.21889296380385
  Dispersion energy:                                           -0.15554849289794

  Total energy:                                             -1222.60611567492992

   Calculate PDOS at iteration step                                 38
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 38
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511133     5.511133    -0.022265     0.000000
       2     Cu       2         5.509475     5.509475    -0.018949     0.000000
       3     Cu       3         5.510521     5.510521    -0.021043     0.000000
       4     Cu       4         5.509964     5.509964    -0.019928     0.000000
       5     Cu       5         5.510557     5.510557    -0.021113     0.000000
       6     Cu       6         5.510046     5.510046    -0.020092     0.000000
       7     Fe       7         7.715395     7.715395     0.569209     0.000000
       8     Fe       8         7.715297     7.715297     0.569406     0.000000
       9     Fe       9         7.715040     7.715040     0.569919     0.000000
      10     Fe      10         7.715524     7.715524     0.568951    -0.000000
      11     Fe      11         7.714328     7.714328     0.571344     0.000000
      12     Fe      12         7.714429     7.714429     0.571142    -0.000000
      13     O       13         3.135569     3.135569    -0.271138    -0.000000
      14     O       14         3.139524     3.139524    -0.279048    -0.000000
      15     O       15         3.138711     3.138711    -0.277422     0.000000
      16     O       16         3.135904     3.135904    -0.271809    -0.000000
      17     O       17         3.136428     3.136428    -0.272857    -0.000000
      18     O       18         3.138236     3.138236    -0.276473    -0.000000
      19     O       19         3.137026     3.137026    -0.274051     0.000000
      20     O       20         3.137197     3.137197    -0.274394     0.000000
      21     O       21         3.136973     3.136973    -0.273946    -0.000000
      22     O       22         3.137589     3.137589    -0.275179    -0.000000
      23     O       23         3.136829     3.136829    -0.273659    -0.000000
      24     O       24         3.138304     3.138304    -0.276607    -0.000000
 # Total charge and spin      117.000000   117.000000     0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606041681593297

 --------  Informations at step =    38 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6060416816
  Real energy change         =        -0.0000251389
  Predicted change in energy =        -0.0000211742
  Scaling factor             =         0.9667032683
  Step size                  =         0.0154932458
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              296.099

  Convergence check :
  Max. step size             =         0.0154932458
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0052996460
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0009341478
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0002202914
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     39
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.01602953     -1222.6060346108 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.21265142     -1222.6078221553 -1.79E-03
     3 Broy./Diag. 0.30E+00   10.6     0.21020463     -1222.4761263927  1.32E-01
     4 Broy./Diag. 0.30E+00   10.6     0.18875690     -1222.6200785145 -1.44E-01
     5 Broy./Diag. 0.30E+00   10.6     0.16677534     -1222.5229285305  9.71E-02
     6 Broy./Diag. 0.30E+00   10.6     0.10478124     -1222.6398711674 -1.17E-01
     7 Broy./Diag. 0.30E+00   10.6     0.08051593     -1222.6134124871  2.65E-02
     8 Broy./Diag. 0.30E+00   10.6     0.06315169     -1222.5908922772  2.25E-02
     9 Broy./Diag. 0.30E+00   10.6     0.02296003     -1222.6053728910 -1.45E-02
    10 Broy./Diag. 0.30E+00   10.6     0.01399413     -1222.6267765236 -2.14E-02
    11 Broy./Diag. 0.30E+00   10.6     0.01131915     -1222.6094061504  1.74E-02
    12 Broy./Diag. 0.30E+00   10.6     0.00347946     -1222.5924509348  1.70E-02
    13 Broy./Diag. 0.30E+00   10.6     0.00480590     -1222.6168181165 -2.44E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00245620     -1222.6089547150  7.86E-03
    15 Broy./Diag. 0.30E+00   10.7     0.00261986     -1222.6029953234  5.96E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00194348     -1222.6034290103 -4.34E-04
    17 Broy./Diag. 0.30E+00   10.6     0.00113578     -1222.6061930836 -2.76E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00080051     -1222.6061012361  9.18E-05
    19 Broy./Diag. 0.30E+00   10.6     0.00075096     -1222.6055139000  5.87E-04
    20 Broy./Diag. 0.30E+00   10.6     0.00059782     -1222.6056290923 -1.15E-04
    21 Broy./Diag. 0.30E+00   10.6     0.00038289     -1222.6061152206 -4.86E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00030909     -1222.6061646887 -4.95E-05
    23 Broy./Diag. 0.30E+00   10.6     0.00010802     -1222.6061235160  4.12E-05
    24 Broy./Diag. 0.30E+00   10.6     0.00010263     -1222.6060069229  1.17E-04
    25 Broy./Diag. 0.30E+00   10.6     0.00004620     -1222.6060158330 -8.91E-06
    26 Broy./Diag. 0.30E+00   10.6     0.00002529     -1222.6061347509 -1.19E-04

  *** SCF run converged in    26 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000759137
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52757679152000
  Hartree energy:                                             423.57644249388704
  Exchange-correlation energy:                               -168.21903668982671
  Dispersion energy:                                           -0.15554820644701

  Total energy:                                             -1222.60613475094374

   Calculate PDOS at iteration step                                 39
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 39
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511148     5.511148    -0.022295    -0.000000
       2     Cu       2         5.509449     5.509449    -0.018899     0.000000
       3     Cu       3         5.510508     5.510508    -0.021016     0.000000
       4     Cu       4         5.510035     5.510035    -0.020070     0.000000
       5     Cu       5         5.510547     5.510547    -0.021093     0.000000
       6     Cu       6         5.510023     5.510023    -0.020047    -0.000000
       7     Fe       7         7.715569     7.715569     0.568863     0.000000
       8     Fe       8         7.715357     7.715357     0.569286    -0.000000
       9     Fe       9         7.714977     7.714977     0.570046     0.000000
      10     Fe      10         7.715539     7.715539     0.568923    -0.000000
      11     Fe      11         7.714355     7.714355     0.571291     0.000000
      12     Fe      12         7.714446     7.714446     0.571109    -0.000000
      13     O       13         3.135430     3.135430    -0.270860    -0.000000
      14     O       14         3.139748     3.139748    -0.279497    -0.000000
      15     O       15         3.138802     3.138802    -0.277604     0.000000
      16     O       16         3.135796     3.135796    -0.271591    -0.000000
      17     O       17         3.136493     3.136493    -0.272986    -0.000000
      18     O       18         3.138337     3.138337    -0.276674    -0.000000
      19     O       19         3.136876     3.136876    -0.273753     0.000000
      20     O       20         3.136985     3.136985    -0.273970    -0.000000
      21     O       21         3.136963     3.136963    -0.273926    -0.000000
      22     O       22         3.137571     3.137571    -0.275143    -0.000000
      23     O       23         3.136752     3.136752    -0.273504    -0.000000
      24     O       24         3.138295     3.138295    -0.276589     0.000000
 # Total charge and spin      117.000000   117.000000     0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606052035066114

 --------  Informations at step =    39 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6060520351
  Real energy change         =        -0.0000103535
  Predicted change in energy =        -0.0000074167
  Scaling factor             =         0.9667032683
  Step size                  =         0.0105362404
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              296.275

  Convergence check :
  Max. step size             =         0.0105362404
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0027776897
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0010169441
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0002207803
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     40
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.02069096     -1222.6060504809 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.24690700     -1222.6057244467  3.26E-04
     3 Broy./Diag. 0.30E+00   10.6     0.27816660     -1222.2443800501  3.61E-01
     4 Broy./Diag. 0.30E+00   10.6     0.16659098     -1222.6491182591 -4.05E-01
     5 Broy./Diag. 0.30E+00   10.6     0.16666960     -1222.5145633133  1.35E-01
     6 Broy./Diag. 0.30E+00   10.6     0.16990258     -1222.6500989397 -1.36E-01
     7 Broy./Diag. 0.30E+00   10.6     0.12665833     -1222.5625928855  8.75E-02
     8 Broy./Diag. 0.30E+00   10.6     0.12358756     -1222.5978583371 -3.53E-02
     9 Broy./Diag. 0.30E+00   10.6     0.08001832     -1222.6117489625 -1.39E-02
    10 Broy./Diag. 0.30E+00   10.6     0.07025115     -1222.6350746655 -2.33E-02
    11 Broy./Diag. 0.30E+00   10.6     0.01915577     -1222.6297390479  5.34E-03
    12 Broy./Diag. 0.30E+00   10.6     0.00388692     -1222.5774263474  5.23E-02
    13 Broy./Diag. 0.30E+00   10.6     0.00649201     -1222.6251883241 -4.78E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00640588     -1222.6130277777  1.22E-02
    15 Broy./Diag. 0.30E+00   10.6     0.00376196     -1222.6002038127  1.28E-02
    16 Broy./Diag. 0.30E+00   10.6     0.00322795     -1222.6040437410 -3.84E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00259546     -1222.6053945539 -1.35E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00254860     -1222.6052563307  1.38E-04
    19 Broy./Diag. 0.30E+00   10.6     0.00157058     -1222.6049617672  2.95E-04
    20 Broy./Diag. 0.30E+00   10.6     0.00144926     -1222.6057553368 -7.94E-04
    21 Broy./Diag. 0.30E+00   10.7     0.00079588     -1222.6058775230 -1.22E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00074706     -1222.6063060434 -4.29E-04
    23 Broy./Diag. 0.30E+00   10.6     0.00006259     -1222.6056033325  7.03E-04
    24 Broy./Diag. 0.30E+00   10.6     0.00016554     -1222.6062727455 -6.69E-04
    25 Broy./Diag. 0.30E+00   10.6     0.00028214     -1222.6058044708  4.68E-04
    26 Broy./Diag. 0.30E+00   10.6     0.00018035     -1222.6058133561 -8.89E-06
    27 Broy./Diag. 0.30E+00   10.6     0.00009319     -1222.6059645519 -1.51E-04
    28 Broy./Diag. 0.30E+00   10.6     0.00006280     -1222.6060790198 -1.14E-04
    29 Broy./Diag. 0.30E+00   10.6     0.00005973     -1222.6060257967  5.32E-05
    30 Broy./Diag. 0.30E+00   10.6     0.00003007     -1222.6060380172 -1.22E-05
    31 Broy./Diag. 0.30E+00   10.6     0.00002407     -1222.6061013271 -6.33E-05

  *** SCF run converged in    31 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000762431
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52791370427951
  Hartree energy:                                             423.57625306494970
  Exchange-correlation energy:                               -168.21915077520231
  Dispersion energy:                                           -0.15554818106874

  Total energy:                                             -1222.60610132708621

   Calculate PDOS at iteration step                                 40
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 40
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511158     5.511158    -0.022316    -0.000000
       2     Cu       2         5.509393     5.509393    -0.018787     0.000000
       3     Cu       3         5.510526     5.510526    -0.021052    -0.000000
       4     Cu       4         5.510098     5.510098    -0.020196     0.000000
       5     Cu       5         5.510591     5.510591    -0.021183    -0.000000
       6     Cu       6         5.509975     5.509975    -0.019949    -0.000000
       7     Fe       7         7.715538     7.715538     0.568924     0.000000
       8     Fe       8         7.715397     7.715397     0.569206    -0.000000
       9     Fe       9         7.714997     7.714997     0.570007     0.000000
      10     Fe      10         7.715501     7.715501     0.568997    -0.000000
      11     Fe      11         7.714403     7.714403     0.571194     0.000000
      12     Fe      12         7.714537     7.714537     0.570925    -0.000000
      13     O       13         3.135451     3.135451    -0.270903     0.000000
      14     O       14         3.139857     3.139857    -0.279715    -0.000000
      15     O       15         3.138846     3.138846    -0.277693     0.000000
      16     O       16         3.135711     3.135711    -0.271422    -0.000000
      17     O       17         3.136432     3.136432    -0.272864     0.000000
      18     O       18         3.138442     3.138442    -0.276883    -0.000000
      19     O       19         3.136784     3.136784    -0.273568     0.000000
      20     O       20         3.136895     3.136895    -0.273790    -0.000000
      21     O       21         3.136725     3.136725    -0.273450    -0.000000
      22     O       22         3.137634     3.137634    -0.275269    -0.000000
      23     O       23         3.136915     3.136915    -0.273831    -0.000000
      24     O       24         3.138193     3.138193    -0.276386     0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606065122479777

 --------  Informations at step =    40 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6060651225
  Real energy change         =        -0.0000130874
  Predicted change in energy =        -0.0000095006
  Scaling factor             =         0.9667032683
  Step size                  =         0.0141442972
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              349.490

  Convergence check :
  Max. step size             =         0.0141442972
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0035267288
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0009353469
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0002035072
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     41
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.02795495     -1222.6060686683 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.29957810     -1222.6018418754  4.23E-03
     3 Broy./Diag. 0.30E+00   10.6     0.30568452     -1222.1787345493  4.23E-01
     4 Broy./Diag. 0.30E+00   10.6     0.28512155     -1222.6591429241 -4.80E-01
     5 Broy./Diag. 0.30E+00   10.6     0.22608688     -1222.4629392091  1.96E-01
     6 Broy./Diag. 0.30E+00   10.6     0.24508827     -1222.6343862883 -1.71E-01
     7 Broy./Diag. 0.30E+00   10.6     0.21144940     -1222.6268375171  7.55E-03
     8 Broy./Diag. 0.30E+00   10.6     0.14932007     -1222.5622488951  6.46E-02
     9 Broy./Diag. 0.30E+00   10.6     0.03589150     -1222.6504559359 -8.82E-02
    10 Broy./Diag. 0.30E+00   10.6     0.02500167     -1222.5898979643  6.06E-02
    11 Broy./Diag. 0.30E+00   10.6     0.01654704     -1222.6057653174 -1.59E-02
    12 Broy./Diag. 0.30E+00   10.6     0.00384702     -1222.6249816550 -1.92E-02
    13 Broy./Diag. 0.30E+00   10.6     0.00524905     -1222.5878654826  3.71E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00280284     -1222.5957195255 -7.85E-03
    15 Broy./Diag. 0.30E+00   10.6     0.00421060     -1222.6078557971 -1.21E-02
    16 Broy./Diag. 0.30E+00   10.6     0.00434797     -1222.6047679475  3.09E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00371142     -1222.6035380587  1.23E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00358515     -1222.6048944787 -1.36E-03
    19 Broy./Diag. 0.30E+00   10.6     0.00222443     -1222.6056925673 -7.98E-04
    20 Broy./Diag. 0.30E+00   10.6     0.00111173     -1222.6049881285  7.04E-04
    21 Broy./Diag. 0.30E+00   10.6     0.00057003     -1222.6057031573 -7.15E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00038491     -1222.6055908661  1.12E-04
    23 Broy./Diag. 0.30E+00   10.6     0.00006067     -1222.6054600082  1.31E-04
    24 Broy./Diag. 0.30E+00   10.6     0.00007434     -1222.6065512416 -1.09E-03
    25 Broy./Diag. 0.30E+00   10.6     0.00009322     -1222.6058592280  6.92E-04
    26 Broy./Diag. 0.30E+00   10.6     0.00009938     -1222.6058829777 -2.37E-05
    27 Broy./Diag. 0.30E+00   10.6     0.00009668     -1222.6059893702 -1.06E-04
    28 Broy./Diag. 0.30E+00   10.6     0.00002078     -1222.6061173945 -1.28E-04

  *** SCF run converged in    28 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000766248
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52809705450409
  Hartree energy:                                             423.57611939850244
  Exchange-correlation energy:                               -168.21921608477567
  Dispersion energy:                                           -0.15554862267697

  Total energy:                                             -1222.60611739445199

   Calculate PDOS at iteration step                                 41
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 41
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511183     5.511183    -0.022366    -0.000000
       2     Cu       2         5.509339     5.509339    -0.018679    -0.000000
       3     Cu       3         5.510529     5.510529    -0.021058    -0.000000
       4     Cu       4         5.510147     5.510147    -0.020295    -0.000000
       5     Cu       5         5.510621     5.510621    -0.021242    -0.000000
       6     Cu       6         5.509932     5.509932    -0.019865    -0.000000
       7     Fe       7         7.715604     7.715604     0.568793     0.000000
       8     Fe       8         7.715214     7.715214     0.569573     0.000000
       9     Fe       9         7.715123     7.715123     0.569753     0.000000
      10     Fe      10         7.715343     7.715343     0.569315    -0.000000
      11     Fe      11         7.714508     7.714508     0.570985     0.000000
      12     Fe      12         7.714626     7.714626     0.570747    -0.000000
      13     O       13         3.135375     3.135375    -0.270750    -0.000000
      14     O       14         3.140041     3.140041    -0.280081     0.000000
      15     O       15         3.138833     3.138833    -0.277667     0.000000
      16     O       16         3.135773     3.135773    -0.271546    -0.000000
      17     O       17         3.136466     3.136466    -0.272932     0.000000
      18     O       18         3.138582     3.138582    -0.277164     0.000000
      19     O       19         3.136813     3.136813    -0.273625     0.000000
      20     O       20         3.136898     3.136898    -0.273796     0.000000
      21     O       21         3.136342     3.136342    -0.272684     0.000000
      22     O       22         3.137697     3.137697    -0.275394     0.000000
      23     O       23         3.136980     3.136980    -0.273960     0.000000
      24     O       24         3.138031     3.138031    -0.276062     0.000000
 # Total charge and spin      117.000000   117.000000     0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606079041615885

 --------  Informations at step =    41 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6060790416
  Real energy change         =        -0.0000139191
  Predicted change in energy =        -0.0000098099
  Scaling factor             =         0.9667032683
  Step size                  =         0.0099141005
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              317.692

  Convergence check :
  Max. step size             =         0.0099141005
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0029398504
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0006901915
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0001825882
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     42
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.02685555     -1222.6060796305 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.28874649     -1222.6033071243  2.77E-03
     3 Broy./Diag. 0.30E+00   10.6     0.29559674     -1222.2121062759  3.91E-01
     4 Broy./Diag. 0.30E+00   10.6     0.27502821     -1222.6496369400 -4.38E-01
     5 Broy./Diag. 0.30E+00   10.6     0.20351357     -1222.4948193450  1.55E-01
     6 Broy./Diag. 0.30E+00   10.6     0.23045435     -1222.6240605665 -1.29E-01
     7 Broy./Diag. 0.30E+00   10.6     0.22563187     -1222.6402057503 -1.61E-02
     8 Broy./Diag. 0.30E+00   10.6     0.15830176     -1222.5232734280  1.17E-01
     9 Broy./Diag. 0.30E+00   10.6     0.05688346     -1222.6417657818 -1.18E-01
    10 Broy./Diag. 0.30E+00   10.6     0.03627683     -1222.5967881885  4.50E-02
    11 Broy./Diag. 0.30E+00   10.6     0.00964530     -1222.6098195330 -1.30E-02
    12 Broy./Diag. 0.30E+00   10.6     0.00254004     -1222.6182312896 -8.41E-03
    13 Broy./Diag. 0.30E+00   10.6     0.00289983     -1222.5960234432  2.22E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00268836     -1222.6030832304 -7.06E-03
    15 Broy./Diag. 0.30E+00   10.6     0.00312749     -1222.6084667207 -5.38E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00207139     -1222.6058237974  2.64E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00211045     -1222.6024613791  3.36E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00214520     -1222.6041162766 -1.65E-03
    19 Broy./Diag. 0.30E+00   10.6     0.00212807     -1222.6056151255 -1.50E-03
    20 Broy./Diag. 0.30E+00   10.6     0.00090558     -1222.6060559510 -4.41E-04
    21 Broy./Diag. 0.30E+00   10.6     0.00058905     -1222.6054799800  5.76E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00015138     -1222.6055227631 -4.28E-05
    23 Broy./Diag. 0.30E+00   10.6     0.00003850     -1222.6059787497 -4.56E-04
    24 Broy./Diag. 0.30E+00   10.6     0.00008113     -1222.6060288631 -5.01E-05
    25 Broy./Diag. 0.30E+00   10.6     0.00011508     -1222.6061483328 -1.19E-04
    26 Broy./Diag. 0.30E+00   10.7     0.00009033     -1222.6059569192  1.91E-04
    27 Broy./Diag. 0.30E+00   10.6     0.00005804     -1222.6060414905 -8.46E-05
    28 Broy./Diag. 0.30E+00   10.6     0.00004638     -1222.6061356996 -9.42E-05
    29 Broy./Diag. 0.30E+00   10.6     0.00002369     -1222.6061595783 -2.39E-05

  *** SCF run converged in    29 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000773862
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52828021300820
  Hartree energy:                                             423.57597001480298
  Exchange-correlation energy:                               -168.21929139590873
  Dispersion energy:                                           -0.15554927027198

  Total energy:                                             -1222.60615957829941

   Calculate PDOS at iteration step                                 42
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 42
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511220     5.511220    -0.022440    -0.000000
       2     Cu       2         5.509284     5.509284    -0.018568    -0.000000
       3     Cu       3         5.510511     5.510511    -0.021021    -0.000000
       4     Cu       4         5.510198     5.510198    -0.020396    -0.000000
       5     Cu       5         5.510694     5.510694    -0.021388    -0.000000
       6     Cu       6         5.509909     5.509909    -0.019819    -0.000000
       7     Fe       7         7.715482     7.715482     0.569035    -0.000000
       8     Fe       8         7.715162     7.715162     0.569676     0.000000
       9     Fe       9         7.715333     7.715333     0.569334     0.000000
      10     Fe      10         7.715203     7.715203     0.569594    -0.000000
      11     Fe      11         7.714554     7.714554     0.570892     0.000000
      12     Fe      12         7.714705     7.714705     0.570590     0.000000
      13     O       13         3.135358     3.135358    -0.270717     0.000000
      14     O       14         3.140119     3.140119    -0.280237     0.000000
      15     O       15         3.138845     3.138845    -0.277691     0.000000
      16     O       16         3.135776     3.135776    -0.271552     0.000000
      17     O       17         3.136386     3.136386    -0.272772     0.000000
      18     O       18         3.138699     3.138699    -0.277399     0.000000
      19     O       19         3.136927     3.136927    -0.273855     0.000000
      20     O       20         3.136907     3.136907    -0.273814     0.000000
      21     O       21         3.135885     3.135885    -0.271770     0.000000
      22     O       22         3.137766     3.137766    -0.275532    -0.000000
      23     O       23         3.137166     3.137166    -0.274332     0.000000
      24     O       24         3.137910     3.137910    -0.275820     0.000000
 # Total charge and spin      117.000000   117.000000     0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606091867216037

 --------  Informations at step =    42 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6060918672
  Real energy change         =        -0.0000128256
  Predicted change in energy =        -0.0000103861
  Scaling factor             =         0.9667032683
  Step size                  =         0.0118742230
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              328.055

  Convergence check :
  Max. step size             =         0.0118742230
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0034886053
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0005655761
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0001633025
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     43
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.01066564     -1222.6060912365 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.14050907     -1222.6082693625 -2.18E-03
     3 Broy./Diag. 0.30E+00   10.6     0.14383632     -1222.5311048411  7.72E-02
     4 Broy./Diag. 0.30E+00   10.6     0.16274703     -1222.6073515390 -7.62E-02
     5 Broy./Diag. 0.30E+00   10.6     0.16309068     -1222.5750513323  3.23E-02
     6 Broy./Diag. 0.30E+00   10.6     0.09729657     -1222.6356403686 -6.06E-02
     7 Broy./Diag. 0.30E+00   10.6     0.06339231     -1222.6095386057  2.61E-02
     8 Broy./Diag. 0.30E+00   10.6     0.05462758     -1222.5897455242  1.98E-02
     9 Broy./Diag. 0.30E+00   10.6     0.04682690     -1222.6094455491 -1.97E-02
    10 Broy./Diag. 0.30E+00   10.6     0.04238292     -1222.6299437221 -2.05E-02
    11 Broy./Diag. 0.30E+00   10.6     0.02649240     -1222.6190085713  1.09E-02
    12 Broy./Diag. 0.30E+00   10.6     0.00210267     -1222.5838974029  3.51E-02
    13 Broy./Diag. 0.30E+00   10.6     0.00450099     -1222.6220482614 -3.82E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00443555     -1222.6059824896  1.61E-02
    15 Broy./Diag. 0.30E+00   10.6     0.00445903     -1222.6047771759  1.21E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00426988     -1222.6047278893  4.93E-05
    17 Broy./Diag. 0.30E+00   10.6     0.00230245     -1222.6058985018 -1.17E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00218785     -1222.6061023527 -2.04E-04
    19 Broy./Diag. 0.30E+00   10.6     0.00047010     -1222.6057378788  3.64E-04
    20 Broy./Diag. 0.30E+00   10.6     0.00050252     -1222.6059971142 -2.59E-04
    21 Broy./Diag. 0.30E+00   10.6     0.00040866     -1222.6060846455 -8.75E-05
    22 Broy./Diag. 0.30E+00   10.6     0.00035578     -1222.6060657959  1.88E-05
    23 Broy./Diag. 0.30E+00   10.6     0.00007324     -1222.6059811049  8.47E-05
    24 Broy./Diag. 0.30E+00   10.6     0.00008595     -1222.6061970646 -2.16E-04
    25 Broy./Diag. 0.30E+00   10.6     0.00004524     -1222.6060847992  1.12E-04
    26 Broy./Diag. 0.30E+00   10.6     0.00006601     -1222.6059696966  1.15E-04
    27 Broy./Diag. 0.30E+00   10.6     0.00004555     -1222.6060514260 -8.17E-05
    28 Broy./Diag. 0.30E+00   10.6     0.00002315     -1222.6061417289 -9.03E-05

  *** SCF run converged in    28 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000776133
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52847900971744
  Hartree energy:                                             423.57586738041442
  Exchange-correlation energy:                               -168.21936975230210
  Dispersion energy:                                           -0.15554922685045

  Total energy:                                             -1222.60614172892815

   Calculate PDOS at iteration step                                 43
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 43
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511226     5.511226    -0.022452    -0.000000
       2     Cu       2         5.509250     5.509250    -0.018500    -0.000000
       3     Cu       3         5.510486     5.510486    -0.020972    -0.000000
       4     Cu       4         5.510226     5.510226    -0.020453    -0.000000
       5     Cu       5         5.510714     5.510714    -0.021427    -0.000000
       6     Cu       6         5.509925     5.509925    -0.019851    -0.000000
       7     Fe       7         7.715495     7.715495     0.569011     0.000000
       8     Fe       8         7.715067     7.715067     0.569866    -0.000000
       9     Fe       9         7.715240     7.715240     0.569520     0.000000
      10     Fe      10         7.715181     7.715181     0.569638    -0.000000
      11     Fe      11         7.714873     7.714873     0.570254     0.000000
      12     Fe      12         7.714695     7.714695     0.570610    -0.000000
      13     O       13         3.135249     3.135249    -0.270497     0.000000
      14     O       14         3.140217     3.140217    -0.280433    -0.000000
      15     O       15         3.138918     3.138918    -0.277835     0.000000
      16     O       16         3.135793     3.135793    -0.271585    -0.000000
      17     O       17         3.136294     3.136294    -0.272589     0.000000
      18     O       18         3.138655     3.138655    -0.277310    -0.000000
      19     O       19         3.137108     3.137108    -0.274215     0.000000
      20     O       20         3.136902     3.136902    -0.273803     0.000000
      21     O       21         3.135722     3.135722    -0.271443     0.000000
      22     O       22         3.137769     3.137769    -0.275538    -0.000000
      23     O       23         3.137053     3.137053    -0.274107     0.000000
      24     O       24         3.137945     3.137945    -0.275889     0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606097872027249

 --------  Informations at step =    43 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6060978720
  Real energy change         =        -0.0000060048
  Predicted change in energy =        -0.0000054304
  Scaling factor             =         0.9667032683
  Step size                  =         0.0066376420
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              317.786

  Convergence check :
  Max. step size             =         0.0066376420
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0017289855
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0003195685
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0001285047
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     44
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.01052528     -1222.6060973900 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.13360441     -1222.6084022910 -2.30E-03
     3 Broy./Diag. 0.30E+00   10.6     0.13757401     -1222.5493498042  5.91E-02
     4 Broy./Diag. 0.30E+00   10.6     0.12049626     -1222.6064114066 -5.71E-02
     5 Broy./Diag. 0.30E+00   10.6     0.11517464     -1222.5917092813  1.47E-02
     6 Broy./Diag. 0.30E+00   10.6     0.08711966     -1222.6133504810 -2.16E-02
     7 Broy./Diag. 0.30E+00   10.6     0.05595344     -1222.6156559917 -2.31E-03
     8 Broy./Diag. 0.30E+00   10.6     0.04379989     -1222.6026518775  1.30E-02
     9 Broy./Diag. 0.30E+00   10.6     0.01861643     -1222.6032860784 -6.34E-04
    10 Broy./Diag. 0.30E+00   10.6     0.01101743     -1222.6156405306 -1.24E-02
    11 Broy./Diag. 0.30E+00   10.6     0.00430116     -1222.6114782279  4.16E-03
    12 Broy./Diag. 0.30E+00   10.6     0.00114077     -1222.5989570870  1.25E-02
    13 Broy./Diag. 0.30E+00   10.6     0.00212158     -1222.6090199047 -1.01E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00112372     -1222.6086263260  3.94E-04
    15 Broy./Diag. 0.30E+00   10.6     0.00050918     -1222.6046869135  3.94E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00052525     -1222.6057751428 -1.09E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00031066     -1222.6061115538 -3.36E-04
    18 Broy./Diag. 0.30E+00   10.6     0.00018766     -1222.6059092811  2.02E-04
    19 Broy./Diag. 0.30E+00   10.6     0.00007948     -1222.6057933846  1.16E-04
    20 Broy./Diag. 0.30E+00   10.6     0.00006993     -1222.6060833622 -2.90E-04
    21 Broy./Diag. 0.30E+00   10.6     0.00007284     -1222.6060693228  1.40E-05
    22 Broy./Diag. 0.30E+00   10.6     0.00004653     -1222.6061256614 -5.63E-05
    23 Broy./Diag. 0.30E+00   10.6     0.00004043     -1222.6061151534  1.05E-05
    24 Broy./Diag. 0.30E+00   10.6     0.00001334     -1222.6060756356  3.95E-05

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000782148
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52887821367358
  Hartree energy:                                             423.57565886944320
  Exchange-correlation energy:                               -168.21949424439339
  Dispersion energy:                                           -0.15554933444388

  Total energy:                                             -1222.60607563556732

   Calculate PDOS at iteration step                                 44
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 44
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511242     5.511242    -0.022484    -0.000000
       2     Cu       2         5.509234     5.509234    -0.018469    -0.000000
       3     Cu       3         5.510430     5.510430    -0.020860    -0.000000
       4     Cu       4         5.510305     5.510305    -0.020609    -0.000000
       5     Cu       5         5.510731     5.510731    -0.021462    -0.000000
       6     Cu       6         5.509945     5.509945    -0.019889    -0.000000
       7     Fe       7         7.715431     7.715431     0.569139     0.000000
       8     Fe       8         7.715116     7.715116     0.569767     0.000000
       9     Fe       9         7.715224     7.715224     0.569553     0.000000
      10     Fe      10         7.715218     7.715218     0.569564    -0.000000
      11     Fe      11         7.715039     7.715039     0.569921     0.000000
      12     Fe      12         7.714692     7.714692     0.570616    -0.000000
      13     O       13         3.135151     3.135151    -0.270301     0.000000
      14     O       14         3.140385     3.140385    -0.280769    -0.000000
      15     O       15         3.139045     3.139045    -0.278091     0.000000
      16     O       16         3.135680     3.135680    -0.271360     0.000000
      17     O       17         3.136295     3.136295    -0.272590     0.000000
      18     O       18         3.138625     3.138625    -0.277250    -0.000000
      19     O       19         3.137243     3.137243    -0.274486     0.000000
      20     O       20         3.136744     3.136744    -0.273487     0.000000
      21     O       21         3.135538     3.135538    -0.271077     0.000000
      22     O       22         3.137755     3.137755    -0.275511    -0.000000
      23     O       23         3.136923     3.136923    -0.273846     0.000000
      24     O       24         3.138008     3.138008    -0.276016    -0.000000
 # Total charge and spin      117.000000   117.000000     0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606104558794641

 --------  Informations at step =    44 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6061045588
  Real energy change         =        -0.0000066868
  Predicted change in energy =        -0.0000052341
  Scaling factor             =         0.9667032683
  Step size                  =         0.0078609433
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              274.968

  Convergence check :
  Max. step size             =         0.0078609433
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0024279216
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0003410492
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0001092755
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     45
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.00591403     -1222.6061045867 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.07993556     -1222.6110961995 -4.99E-03
     3 Broy./Diag. 0.30E+00   10.6     0.09136444     -1222.5750859861  3.60E-02
     4 Broy./Diag. 0.30E+00   10.6     0.10057404     -1222.6013748427 -2.63E-02
     5 Broy./Diag. 0.30E+00   10.6     0.09438533     -1222.5921335581  9.24E-03
     6 Broy./Diag. 0.30E+00   10.6     0.06891838     -1222.6254291159 -3.33E-02
     7 Broy./Diag. 0.30E+00   10.6     0.04850428     -1222.6051957190  2.02E-02
     8 Broy./Diag. 0.30E+00   10.6     0.03353995     -1222.5937397850  1.15E-02
     9 Broy./Diag. 0.30E+00   10.6     0.03100950     -1222.6178660310 -2.41E-02
    10 Broy./Diag. 0.30E+00   10.6     0.02335744     -1222.6223910689 -4.53E-03
    11 Broy./Diag. 0.30E+00   10.6     0.01810798     -1222.6084216263  1.40E-02
    12 Broy./Diag. 0.30E+00   10.6     0.00263824     -1222.5906598675  1.78E-02
    13 Broy./Diag. 0.30E+00   10.6     0.00444171     -1222.6188224710 -2.82E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00477092     -1222.6075517964  1.13E-02
    15 Broy./Diag. 0.30E+00   10.6     0.00379875     -1222.6050310668  2.52E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00389889     -1222.6052030631 -1.72E-04
    17 Broy./Diag. 0.30E+00   10.6     0.00235779     -1222.6060719372 -8.69E-04
    18 Broy./Diag. 0.30E+00   10.6     0.00207157     -1222.6062873502 -2.15E-04
    19 Broy./Diag. 0.30E+00   10.6     0.00141441     -1222.6058350410  4.52E-04
    20 Broy./Diag. 0.30E+00   10.6     0.00134073     -1222.6061124299 -2.77E-04
    21 Broy./Diag. 0.30E+00   10.6     0.00028126     -1222.6060354558  7.70E-05
    22 Broy./Diag. 0.30E+00   10.6     0.00022864     -1222.6060946970 -5.92E-05
    23 Broy./Diag. 0.30E+00   10.6     0.00005078     -1222.6061350302 -4.03E-05
    24 Broy./Diag. 0.30E+00   10.6     0.00005982     -1222.6060201362  1.15E-04
    25 Broy./Diag. 0.30E+00   10.6     0.00004124     -1222.6060890373 -6.89E-05
    26 Broy./Diag. 0.30E+00   10.6     0.00005709     -1222.6061789197 -8.99E-05
    27 Broy./Diag. 0.30E+00   10.6     0.00004735     -1222.6061137394  6.52E-05
    28 Broy./Diag. 0.30E+00   10.6     0.00003586     -1222.6060751322  3.86E-05
    29 Broy./Diag. 0.30E+00   10.6     0.00002091     -1222.6060966203 -2.15E-05

  *** SCF run converged in    29 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000783184
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52931567684959
  Hartree energy:                                             423.57540230443561
  Exchange-correlation energy:                               -168.21969706607706
  Dispersion energy:                                           -0.15554839566061

  Total energy:                                             -1222.60609662028946

   Calculate PDOS at iteration step                                 45
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 45
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511241     5.511241    -0.022482    -0.000000
       2     Cu       2         5.509216     5.509216    -0.018431    -0.000000
       3     Cu       3         5.510399     5.510399    -0.020798     0.000000
       4     Cu       4         5.510336     5.510336    -0.020673    -0.000000
       5     Cu       5         5.510741     5.510741    -0.021482    -0.000000
       6     Cu       6         5.509955     5.509955    -0.019911    -0.000000
       7     Fe       7         7.715333     7.715333     0.569333     0.000000
       8     Fe       8         7.715269     7.715269     0.569462    -0.000000
       9     Fe       9         7.715192     7.715192     0.569617     0.000000
      10     Fe      10         7.715265     7.715265     0.569469    -0.000000
      11     Fe      11         7.715276     7.715276     0.569448     0.000000
      12     Fe      12         7.714742     7.714742     0.570515    -0.000000
      13     O       13         3.135142     3.135142    -0.270283     0.000000
      14     O       14         3.140360     3.140360    -0.280721    -0.000000
      15     O       15         3.139066     3.139066    -0.278131     0.000000
      16     O       16         3.135614     3.135614    -0.271228    -0.000000
      17     O       17         3.136192     3.136192    -0.272383     0.000000
      18     O       18         3.138543     3.138543    -0.277086    -0.000000
      19     O       19         3.137412     3.137412    -0.274824     0.000000
      20     O       20         3.136634     3.136634    -0.273267    -0.000000
      21     O       21         3.135469     3.135469    -0.270938     0.000000
      22     O       22         3.137772     3.137772    -0.275544    -0.000000
      23     O       23         3.136828     3.136828    -0.273657    -0.000000
      24     O       24         3.138003     3.138003    -0.276005    -0.000000
 # Total charge and spin      117.000000   117.000000     0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606110031304752

 --------  Informations at step =    45 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6061100313
  Real energy change         =        -0.0000054725
  Predicted change in energy =        -0.0000045089
  Scaling factor             =         0.9667032683
  Step size                  =         0.0057283106
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              328.165

  Convergence check :
  Max. step size             =         0.0057283106
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0018899395
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0005428788
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0001369493
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     46
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.00515493     -1222.6061105966 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.07496236     -1222.6099652331 -3.85E-03
     3 Broy./Diag. 0.30E+00   10.6     0.07669667     -1222.5880168345  2.19E-02
     4 Broy./Diag. 0.30E+00   10.6     0.06554955     -1222.6031423043 -1.51E-02
     5 Broy./Diag. 0.30E+00   10.6     0.06495571     -1222.5902991882  1.28E-02
     6 Broy./Diag. 0.30E+00   10.6     0.03327518     -1222.6192741687 -2.90E-02
     7 Broy./Diag. 0.30E+00   10.6     0.03751959     -1222.5884147623  3.09E-02
     8 Broy./Diag. 0.30E+00   10.6     0.02658211     -1222.5972005715 -8.79E-03
     9 Broy./Diag. 0.30E+00   10.6     0.02764016     -1222.6080976819 -1.09E-02
    10 Broy./Diag. 0.30E+00   10.6     0.01828670     -1222.6199845006 -1.19E-02
    11 Broy./Diag. 0.30E+00   10.6     0.01687536     -1222.5980258876  2.20E-02
    12 Broy./Diag. 0.30E+00   10.6     0.00230289     -1222.5941134065  3.91E-03
    13 Broy./Diag. 0.30E+00   10.6     0.00471656     -1222.6188132789 -2.47E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00449142     -1222.6080379859  1.08E-02
    15 Broy./Diag. 0.30E+00   10.6     0.00255024     -1222.6049623621  3.08E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00258321     -1222.6056154851 -6.53E-04
    17 Broy./Diag. 0.30E+00   10.6     0.00083072     -1222.6062050022 -5.90E-04
    18 Broy./Diag. 0.30E+00   10.6     0.00087663     -1222.6055906392  6.14E-04
    19 Broy./Diag. 0.30E+00   10.6     0.00065570     -1222.6060003350 -4.10E-04
    20 Broy./Diag. 0.30E+00   10.6     0.00058112     -1222.6060182376 -1.79E-05
    21 Broy./Diag. 0.30E+00   10.6     0.00017041     -1222.6059876219  3.06E-05
    22 Broy./Diag. 0.30E+00   10.6     0.00015922     -1222.6061925217 -2.05E-04
    23 Broy./Diag. 0.30E+00   10.6     0.00006324     -1222.6062297016 -3.72E-05
    24 Broy./Diag. 0.30E+00   10.6     0.00007331     -1222.6060051791  2.25E-04
    25 Broy./Diag. 0.30E+00   10.6     0.00003370     -1222.6060578951 -5.27E-05
    26 Broy./Diag. 0.30E+00   10.6     0.00003496     -1222.6061444654 -8.66E-05
    27 Broy./Diag. 0.30E+00   10.6     0.00002898     -1222.6061109554  3.35E-05

  *** SCF run converged in    27 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000784814
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.52972943618647
  Hartree energy:                                             423.57515787582457
  Exchange-correlation energy:                               -168.21988119542243
  Dispersion energy:                                           -0.15554793219595

  Total energy:                                             -1222.60611095542799

   Calculate PDOS at iteration step                                 46
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 46
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511249     5.511249    -0.022498    -0.000000
       2     Cu       2         5.509215     5.509215    -0.018430    -0.000000
       3     Cu       3         5.510351     5.510351    -0.020702    -0.000000
       4     Cu       4         5.510375     5.510375    -0.020749    -0.000000
       5     Cu       5         5.510756     5.510756    -0.021513    -0.000000
       6     Cu       6         5.509948     5.509948    -0.019896    -0.000000
       7     Fe       7         7.715374     7.715374     0.569252     0.000000
       8     Fe       8         7.715241     7.715241     0.569518    -0.000000
       9     Fe       9         7.715224     7.715224     0.569553     0.000000
      10     Fe      10         7.715312     7.715312     0.569377    -0.000000
      11     Fe      11         7.715430     7.715430     0.569140     0.000000
      12     Fe      12         7.714821     7.714821     0.570359     0.000000
      13     O       13         3.135063     3.135063    -0.270127     0.000000
      14     O       14         3.140464     3.140464    -0.280928     0.000000
      15     O       15         3.139095     3.139095    -0.278191     0.000000
      16     O       16         3.135549     3.135549    -0.271099    -0.000000
      17     O       17         3.136161     3.136161    -0.272323     0.000000
      18     O       18         3.138536     3.138536    -0.277072    -0.000000
      19     O       19         3.137476     3.137476    -0.274952     0.000000
      20     O       20         3.136596     3.136596    -0.273192    -0.000000
      21     O       21         3.135330     3.135330    -0.270659     0.000000
      22     O       22         3.137787     3.137787    -0.275574    -0.000000
      23     O       23         3.136724     3.136724    -0.273449    -0.000000
      24     O       24         3.137923     3.137923    -0.275845    -0.000000
 # Total charge and spin      117.000000   117.000000     0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606114256176625

 --------  Informations at step =    46 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6061142562
  Real energy change         =        -0.0000042249
  Predicted change in energy =        -0.0000027836
  Scaling factor             =         0.9667032683
  Step size                  =         0.0055082291
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              306.638

  Convergence check :
  Max. step size             =         0.0055082291
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0015474649
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0006476519
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0001518414
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     47
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.01290681     -1222.6061128835 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.17421364     -1222.6099037516 -3.79E-03
     3 Broy./Diag. 0.30E+00   10.6     0.16054216     -1222.4265934414  1.83E-01
     4 Broy./Diag. 0.30E+00   10.6     0.17846799     -1222.6230439477 -1.96E-01
     5 Broy./Diag. 0.30E+00   10.6     0.16767844     -1222.5157893797  1.07E-01
     6 Broy./Diag. 0.30E+00   10.6     0.22604142     -1222.6271205039 -1.11E-01
     7 Broy./Diag. 0.30E+00   10.6     0.19082111     -1222.5226292120  1.04E-01
     8 Broy./Diag. 0.30E+00   10.6     0.10210792     -1222.6383770467 -1.16E-01
     9 Broy./Diag. 0.30E+00   10.6     0.08540745     -1222.5636334348  7.47E-02
    10 Broy./Diag. 0.30E+00   10.6     0.01773093     -1222.6030033680 -3.94E-02
    11 Broy./Diag. 0.30E+00   10.6     0.01605532     -1222.6282669744 -2.53E-02
    12 Broy./Diag. 0.30E+00   10.6     0.00754196     -1222.6219444564  6.32E-03
    13 Broy./Diag. 0.30E+00   10.6     0.00643154     -1222.5901425135  3.18E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00300074     -1222.5943850351 -4.24E-03
    15 Broy./Diag. 0.30E+00   10.6     0.00144728     -1222.6101909014 -1.58E-02
    16 Broy./Diag. 0.30E+00   10.6     0.00145740     -1222.6034217298  6.77E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00092736     -1222.6045182682 -1.10E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00086741     -1222.6055613695 -1.04E-03
    19 Broy./Diag. 0.30E+00   10.6     0.00071819     -1222.6062370878 -6.76E-04
    20 Broy./Diag. 0.30E+00   10.6     0.00052764     -1222.6057404838  4.97E-04
    21 Broy./Diag. 0.30E+00   10.6     0.00018854     -1222.6056101977  1.30E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00019896     -1222.6057564002 -1.46E-04
    23 Broy./Diag. 0.30E+00   10.6     0.00015122     -1222.6057522353  4.16E-06
    24 Broy./Diag. 0.30E+00   10.6     0.00007371     -1222.6062224845 -4.70E-04
    25 Broy./Diag. 0.30E+00   10.6     0.00005661     -1222.6060940059  1.28E-04
    26 Broy./Diag. 0.30E+00   10.6     0.00003703     -1222.6060623087  3.17E-05
    27 Broy./Diag. 0.30E+00   10.6     0.00003251     -1222.6060887825 -2.65E-05
    28 Broy./Diag. 0.30E+00   10.6     0.00001246     -1222.6061482078 -5.94E-05

  *** SCF run converged in    28 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000790288
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.53032783450317
  Hartree energy:                                             423.57477495400428
  Exchange-correlation energy:                               -168.22013429014032
  Dispersion energy:                                           -0.15554756638750

  Total energy:                                             -1222.60614820778596

   Calculate PDOS at iteration step                                 47
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 47
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511290     5.511290    -0.022580    -0.000000
       2     Cu       2         5.509213     5.509213    -0.018426    -0.000000
       3     Cu       3         5.510279     5.510279    -0.020557    -0.000000
       4     Cu       4         5.510458     5.510458    -0.020917    -0.000000
       5     Cu       5         5.510801     5.510801    -0.021602    -0.000000
       6     Cu       6         5.509911     5.509911    -0.019822    -0.000000
       7     Fe       7         7.715401     7.715401     0.569198     0.000000
       8     Fe       8         7.715162     7.715162     0.569677    -0.000000
       9     Fe       9         7.715360     7.715360     0.569279     0.000000
      10     Fe      10         7.715244     7.715244     0.569512    -0.000000
      11     Fe      11         7.715614     7.715614     0.568772     0.000000
      12     Fe      12         7.715017     7.715017     0.569966     0.000000
      13     O       13         3.134966     3.134966    -0.269931     0.000000
      14     O       14         3.140664     3.140664    -0.281327    -0.000000
      15     O       15         3.139054     3.139054    -0.278108     0.000000
      16     O       16         3.135490     3.135490    -0.270980     0.000000
      17     O       17         3.136070     3.136070    -0.272141     0.000000
      18     O       18         3.138616     3.138616    -0.277231    -0.000000
      19     O       19         3.137588     3.137588    -0.275176     0.000000
      20     O       20         3.136527     3.136527    -0.273054     0.000000
      21     O       21         3.135091     3.135091    -0.270182     0.000000
      22     O       22         3.137965     3.137965    -0.275929    -0.000000
      23     O       23         3.136615     3.136615    -0.273229    -0.000000
      24     O       24         3.137605     3.137605    -0.275211     0.000000
 # Total charge and spin      117.000000   117.000000     0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606122079121860

 --------  Informations at step =    47 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6061220791
  Real energy change         =        -0.0000078229
  Predicted change in energy =        -0.0000054655
  Scaling factor             =         0.9667032683
  Step size                  =         0.0118416062
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              317.236

  Convergence check :
  Max. step size             =         0.0118416062
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0030786545
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0007332274
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0001773507
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     48
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.02150022     -1222.6061158575 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.26127779     -1222.6105138371 -4.40E-03
     3 Broy./Diag. 0.30E+00   10.6     0.25954987     -1222.1617345732  4.49E-01
     4 Broy./Diag. 0.30E+00   10.6     0.22632249     -1222.6567163547 -4.95E-01
     5 Broy./Diag. 0.30E+00   10.6     0.27474516     -1222.3977706688  2.59E-01
     6 Broy./Diag. 0.30E+00   10.6     0.23152586     -1222.6301599599 -2.32E-01
     7 Broy./Diag. 0.30E+00   10.6     0.21204864     -1222.5932456250  3.69E-02
     8 Broy./Diag. 0.30E+00   10.6     0.18702364     -1222.5672615484  2.60E-02
     9 Broy./Diag. 0.30E+00   10.6     0.09454190     -1222.6689894646 -1.02E-01
    10 Broy./Diag. 0.30E+00   10.6     0.08513854     -1222.5475193232  1.21E-01
    11 Broy./Diag. 0.30E+00   10.6     0.01730232     -1222.5957895681 -4.83E-02
    12 Broy./Diag. 0.30E+00   10.6     0.00448710     -1222.6571004106 -6.13E-02
    13 Broy./Diag. 0.30E+00   10.6     0.00133300     -1222.5925697309  6.45E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00136589     -1222.6063786886 -1.38E-02
    15 Broy./Diag. 0.30E+00   10.6     0.00170836     -1222.6061992665  1.79E-04
    16 Broy./Diag. 0.30E+00   10.6     0.00149658     -1222.6022212360  3.98E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00168201     -1222.6040960871 -1.87E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00191920     -1222.6053959100 -1.30E-03
    19 Broy./Diag. 0.30E+00   10.6     0.00188488     -1222.6052907852  1.05E-04
    20 Broy./Diag. 0.30E+00   10.6     0.00075150     -1222.6050984120  1.92E-04
    21 Broy./Diag. 0.30E+00   10.6     0.00043738     -1222.6058025476 -7.04E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00027499     -1222.6060160678 -2.14E-04
    23 Broy./Diag. 0.30E+00   10.6     0.00005686     -1222.6057094973  3.07E-04
    24 Broy./Diag. 0.30E+00   10.6     0.00005317     -1222.6062904679 -5.81E-04
    25 Broy./Diag. 0.30E+00   10.6     0.00004160     -1222.6060240877  2.66E-04
    26 Broy./Diag. 0.30E+00   10.6     0.00004906     -1222.6062003272 -1.76E-04
    27 Broy./Diag. 0.30E+00   10.6     0.00002634     -1222.6061058383  9.45E-05

  *** SCF run converged in    27 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000800512
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.53106697830344
  Hartree energy:                                             423.57434344723077
  Exchange-correlation energy:                               -168.22039947802949
  Dispersion energy:                                           -0.15554764609887

  Total energy:                                             -1222.60610583825792

   Calculate PDOS at iteration step                                 48
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 48
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511356     5.511356    -0.022713    -0.000000
       2     Cu       2         5.509207     5.509207    -0.018413     0.000000
       3     Cu       3         5.510181     5.510181    -0.020361    -0.000000
       4     Cu       4         5.510563     5.510563    -0.021125    -0.000000
       5     Cu       5         5.510899     5.510899    -0.021798    -0.000000
       6     Cu       6         5.509864     5.509864    -0.019728    -0.000000
       7     Fe       7         7.715484     7.715484     0.569031     0.000000
       8     Fe       8         7.714997     7.714997     0.570007    -0.000000
       9     Fe       9         7.715472     7.715472     0.569057     0.000000
      10     Fe      10         7.715166     7.715166     0.569668    -0.000000
      11     Fe      11         7.715806     7.715806     0.568388     0.000000
      12     Fe      12         7.715247     7.715247     0.569506    -0.000000
      13     O       13         3.134731     3.134731    -0.269462    -0.000000
      14     O       14         3.140915     3.140915    -0.281829    -0.000000
      15     O       15         3.139046     3.139046    -0.278093    -0.000000
      16     O       16         3.135343     3.135343    -0.270685     0.000000
      17     O       17         3.135844     3.135844    -0.271688     0.000000
      18     O       18         3.138648     3.138648    -0.277296    -0.000000
      19     O       19         3.137746     3.137746    -0.275492     0.000000
      20     O       20         3.136521     3.136521    -0.273043    -0.000000
      21     O       21         3.134822     3.134822    -0.269644     0.000000
      22     O       22         3.138281     3.138281    -0.276562    -0.000000
      23     O       23         3.136597     3.136597    -0.273195    -0.000000
      24     O       24         3.137265     3.137265    -0.274529    -0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606130286524831

 --------  Informations at step =    48 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6061302865
  Real energy change         =        -0.0000082074
  Predicted change in energy =        -0.0000060668
  Scaling factor             =         0.9667032683
  Step size                  =         0.0151816868
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              306.606

  Convergence check :
  Max. step size             =         0.0151816868
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0036757662
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0009846201
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0002085142
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     49
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.02030717     -1222.6061283086 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.29727446     -1222.6049043005  1.22E-03
     3 Broy./Diag. 0.30E+00   10.6     0.30300694     -1222.0509900132  5.54E-01
     4 Broy./Diag. 0.30E+00   10.6     0.27704255     -1222.6789223067 -6.28E-01
     5 Broy./Diag. 0.30E+00   10.6     0.28681939     -1222.3829598360  2.96E-01
     6 Broy./Diag. 0.30E+00   10.6     0.18906617     -1222.6133847260 -2.30E-01
     7 Broy./Diag. 0.30E+00   10.6     0.19760874     -1222.6297947716 -1.64E-02
     8 Broy./Diag. 0.30E+00   10.6     0.20052370     -1222.5340214142  9.58E-02
     9 Broy./Diag. 0.30E+00   10.6     0.05122482     -1222.6582388818 -1.24E-01
    10 Broy./Diag. 0.30E+00   10.6     0.04213812     -1222.5562706990  1.02E-01
    11 Broy./Diag. 0.30E+00   10.6     0.01275232     -1222.5844590500 -2.82E-02
    12 Broy./Diag. 0.30E+00   10.6     0.00396173     -1222.6473464664 -6.29E-02
    13 Broy./Diag. 0.30E+00   10.6     0.00174814     -1222.5940241693  5.33E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00236048     -1222.6069166913 -1.29E-02
    15 Broy./Diag. 0.30E+00   10.6     0.00233343     -1222.6038030445  3.11E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00183707     -1222.6032013268  6.02E-04
    17 Broy./Diag. 0.30E+00   10.6     0.00080343     -1222.6050527747 -1.85E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00068421     -1222.6052262374 -1.73E-04
    19 Broy./Diag. 0.30E+00   10.6     0.00049958     -1222.6052439634 -1.77E-05
    20 Broy./Diag. 0.30E+00   10.6     0.00034958     -1222.6052136397  3.03E-05
    21 Broy./Diag. 0.30E+00   10.6     0.00022298     -1222.6059376570 -7.24E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00019751     -1222.6061724219 -2.35E-04
    23 Broy./Diag. 0.30E+00   10.6     0.00004198     -1222.6059792101  1.93E-04
    24 Broy./Diag. 0.30E+00   10.6     0.00002580     -1222.6061888750 -2.10E-04

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000812539
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.53127637544799
  Hartree energy:                                             423.57413404554302
  Exchange-correlation energy:                               -168.22048161622598
  Dispersion energy:                                           -0.15554854017778

  Total energy:                                             -1222.60618887495571

   Calculate PDOS at iteration step                                 49
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 49
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511442     5.511442    -0.022884    -0.000000
       2     Cu       2         5.509216     5.509216    -0.018433     0.000000
       3     Cu       3         5.510119     5.510119    -0.020239     0.000000
       4     Cu       4         5.510624     5.510624    -0.021248    -0.000000
       5     Cu       5         5.510967     5.510967    -0.021934    -0.000000
       6     Cu       6         5.509832     5.509832    -0.019665    -0.000000
       7     Fe       7         7.715653     7.715653     0.568693     0.000000
       8     Fe       8         7.714909     7.714909     0.570182    -0.000000
       9     Fe       9         7.715542     7.715542     0.568915    -0.000000
      10     Fe      10         7.715085     7.715085     0.569830    -0.000000
      11     Fe      11         7.715742     7.715742     0.568516     0.000000
      12     Fe      12         7.715287     7.715287     0.569427    -0.000000
      13     O       13         3.134455     3.134455    -0.268909     0.000000
      14     O       14         3.141080     3.141080    -0.282160    -0.000000
      15     O       15         3.139031     3.139031    -0.278061    -0.000000
      16     O       16         3.135267     3.135267    -0.270534    -0.000000
      17     O       17         3.135799     3.135799    -0.271598     0.000000
      18     O       18         3.138760     3.138760    -0.277521    -0.000000
      19     O       19         3.137807     3.137807    -0.275615    -0.000000
      20     O       20         3.136490     3.136490    -0.272980    -0.000000
      21     O       21         3.134682     3.134682    -0.269364     0.000000
      22     O       22         3.138569     3.138569    -0.277137    -0.000000
      23     O       23         3.136624     3.136624    -0.273248    -0.000000
      24     O       24         3.137017     3.137017    -0.274034     0.000000
 # Total charge and spin      117.000000   117.000000     0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606138640750942

 --------  Informations at step =    49 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6061386408
  Real energy change         =        -0.0000083542
  Predicted change in energy =        -0.0000059156
  Scaling factor             =         0.9667032683
  Step size                  =         0.0114868890
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              274.715

  Convergence check :
  Max. step size             =         0.0114868890
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0028268941
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0010269394
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0002135651
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     50
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.02222982     -1222.6061413753 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.37007730     -1222.6004479906  5.69E-03
     3 Broy./Diag. 0.30E+00   10.6     0.39331327     -1221.8853613823  7.15E-01
     4 Broy./Diag. 0.30E+00   10.6     0.29767463     -1222.6858706852 -8.01E-01
     5 Broy./Diag. 0.30E+00   10.6     0.24457978     -1222.2872332219  3.99E-01
     6 Broy./Diag. 0.30E+00   10.6     0.17822566     -1222.7579461436 -4.71E-01
     7 Broy./Diag. 0.30E+00   10.6     0.19643518     -1222.6418698318  1.16E-01
     8 Broy./Diag. 0.30E+00   10.6     0.23276733     -1222.4853142523  1.57E-01
     9 Broy./Diag. 0.30E+00   10.6     0.06925312     -1222.6033884867 -1.18E-01
    10 Broy./Diag. 0.30E+00   10.6     0.03064806     -1222.7192553143 -1.16E-01
    11 Broy./Diag. 0.30E+00   10.6     0.02532227     -1222.5663902399  1.53E-01
    12 Broy./Diag. 0.30E+00   10.6     0.00941969     -1222.5596255046  6.76E-03
    13 Broy./Diag. 0.30E+00   10.6     0.00461475     -1222.6191629868 -5.95E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00519454     -1222.6047841926  1.44E-02
    15 Broy./Diag. 0.30E+00   10.6     0.00371911     -1222.5988979739  5.89E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00304677     -1222.6044412010 -5.54E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00269169     -1222.6031715450  1.27E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00250155     -1222.6040036425 -8.32E-04
    19 Broy./Diag. 0.30E+00   10.6     0.00213683     -1222.6049253221 -9.22E-04
    20 Broy./Diag. 0.30E+00   10.6     0.00183163     -1222.6066066885 -1.68E-03
    21 Broy./Diag. 0.30E+00   10.6     0.00040296     -1222.6045519627  2.05E-03
    22 Broy./Diag. 0.30E+00   10.6     0.00039723     -1222.6068835328 -2.33E-03
    23 Broy./Diag. 0.30E+00   10.6     0.00033329     -1222.6066030926  2.80E-04
    24 Broy./Diag. 0.30E+00   10.6     0.00019016     -1222.6051973112  1.41E-03
    25 Broy./Diag. 0.30E+00   10.6     0.00011121     -1222.6059625769 -7.65E-04
    26 Broy./Diag. 0.30E+00   10.6     0.00012764     -1222.6063022098 -3.40E-04
    27 Broy./Diag. 0.30E+00   10.6     0.00005915     -1222.6060393327  2.63E-04
    28 Broy./Diag. 0.30E+00   10.6     0.00006344     -1222.6060661510 -2.68E-05
    29 Broy./Diag. 0.30E+00   10.6     0.00006007     -1222.6061083149 -4.22E-05
    30 Broy./Diag. 0.30E+00   10.6     0.00003815     -1222.6061496555 -4.13E-05
    31 Broy./Diag. 0.30E+00   10.6     0.00003739     -1222.6061323950  1.73E-05
    32 Broy./Diag. 0.30E+00   10.6     0.00001535     -1222.6061713734 -3.90E-05

  *** SCF run converged in    32 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000825302
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.53101413459285
  Hartree energy:                                             423.57425590024309
  Exchange-correlation energy:                               -168.22032205434755
  Dispersion energy:                                           -0.15555021445376

  Total energy:                                             -1222.60617137338068

   Calculate PDOS at iteration step                                 50
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 50
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511537     5.511537    -0.023074    -0.000000
       2     Cu       2         5.509197     5.509197    -0.018394    -0.000000
       3     Cu       3         5.510118     5.510118    -0.020236    -0.000000
       4     Cu       4         5.510675     5.510675    -0.021351    -0.000000
       5     Cu       5         5.511041     5.511041    -0.022081    -0.000000
       6     Cu       6         5.509806     5.509806    -0.019611    -0.000000
       7     Fe       7         7.715733     7.715733     0.568534    -0.000000
       8     Fe       8         7.714856     7.714856     0.570289    -0.000000
       9     Fe       9         7.715443     7.715443     0.569114     0.000000
      10     Fe      10         7.715038     7.715038     0.569924    -0.000000
      11     Fe      11         7.715544     7.715544     0.568913     0.000000
      12     Fe      12         7.715171     7.715171     0.569657     0.000000
      13     O       13         3.134159     3.134159    -0.268318     0.000000
      14     O       14         3.141194     3.141194    -0.282389     0.000000
      15     O       15         3.139037     3.139037    -0.278073     0.000000
      16     O       16         3.135162     3.135162    -0.270324    -0.000000
      17     O       17         3.135724     3.135724    -0.271447     0.000000
      18     O       18         3.138828     3.138828    -0.277656     0.000000
      19     O       19         3.137849     3.137849    -0.275698    -0.000000
      20     O       20         3.136468     3.136468    -0.272937    -0.000000
      21     O       21         3.134696     3.134696    -0.269392     0.000000
      22     O       22         3.138913     3.138913    -0.277826    -0.000000
      23     O       23         3.136832     3.136832    -0.273664     0.000000
      24     O       24         3.136981     3.136981    -0.273961     0.000000
 # Total charge and spin      117.000000   117.000000     0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606150315038121

 --------  Informations at step =    50 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6061503150
  Real energy change         =        -0.0000116743
  Predicted change in energy =        -0.0000085440
  Scaling factor             =         0.9667032683
  Step size                  =         0.0080059327
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              359.832

  Convergence check :
  Max. step size             =         0.0080059327
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0024427028
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0008000423
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0002014962
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     51
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.01569294     -1222.6061528396 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.22948650     -1222.6036683108  2.48E-03
     3 Broy./Diag. 0.30E+00   10.6     0.24719186     -1222.3053532028  2.98E-01
     4 Broy./Diag. 0.30E+00   10.6     0.20891198     -1222.6455395133 -3.40E-01
     5 Broy./Diag. 0.30E+00   10.6     0.21059006     -1222.4549926606  1.91E-01
     6 Broy./Diag. 0.30E+00   10.6     0.15939078     -1222.6433434448 -1.88E-01
     7 Broy./Diag. 0.30E+00   10.6     0.17690114     -1222.5865816899  5.68E-02
     8 Broy./Diag. 0.30E+00   10.6     0.16535231     -1222.5815653842  5.02E-03
     9 Broy./Diag. 0.30E+00   10.6     0.05717789     -1222.6300993951 -4.85E-02
    10 Broy./Diag. 0.30E+00   10.6     0.02649529     -1222.6209630349  9.14E-03
    11 Broy./Diag. 0.30E+00   10.6     0.02451424     -1222.5967970609  2.42E-02
    12 Broy./Diag. 0.30E+00   10.6     0.00561913     -1222.5971592185 -3.62E-04
    13 Broy./Diag. 0.30E+00   10.6     0.00568403     -1222.6193821377 -2.22E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00373148     -1222.6121893771  7.19E-03
    15 Broy./Diag. 0.30E+00   10.6     0.00381511     -1222.5992758475  1.29E-02
    16 Broy./Diag. 0.30E+00   10.6     0.00322223     -1222.6042261202 -4.95E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00152876     -1222.6071185795 -2.89E-03
    18 Broy./Diag. 0.30E+00   10.6     0.00161799     -1222.6045068951  2.61E-03
    19 Broy./Diag. 0.30E+00   10.6     0.00042776     -1222.6047952937 -2.88E-04
    20 Broy./Diag. 0.30E+00   10.6     0.00044087     -1222.6062533669 -1.46E-03
    21 Broy./Diag. 0.30E+00   10.6     0.00025552     -1222.6064004120 -1.47E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00019453     -1222.6058263768  5.74E-04
    23 Broy./Diag. 0.30E+00   10.6     0.00015868     -1222.6059751797 -1.49E-04
    24 Broy./Diag. 0.30E+00   10.6     0.00011844     -1222.6060992387 -1.24E-04
    25 Broy./Diag. 0.30E+00   10.6     0.00007481     -1222.6060297032  6.95E-05
    26 Broy./Diag. 0.30E+00   10.6     0.00007412     -1222.6061462361 -1.17E-04
    27 Broy./Diag. 0.30E+00   10.6     0.00006820     -1222.6061198297  2.64E-05
    28 Broy./Diag. 0.30E+00   10.6     0.00002503     -1222.6061120549  7.77E-06

  *** SCF run converged in    28 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000831224
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.53104590685894
  Hartree energy:                                             423.57425802338201
  Exchange-correlation energy:                               -168.22029592820741
  Dispersion energy:                                           -0.15555091758449

  Total energy:                                             -1222.60611205490704

   Calculate PDOS at iteration step                                 51
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 51
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511602     5.511602    -0.023203    -0.000000
       2     Cu       2         5.509192     5.509192    -0.018384    -0.000000
       3     Cu       3         5.510146     5.510146    -0.020291    -0.000000
       4     Cu       4         5.510678     5.510678    -0.021357    -0.000000
       5     Cu       5         5.511046     5.511046    -0.022092    -0.000000
       6     Cu       6         5.509794     5.509794    -0.019588    -0.000000
       7     Fe       7         7.715756     7.715756     0.568489     0.000000
       8     Fe       8         7.714964     7.714964     0.570071    -0.000000
       9     Fe       9         7.715300     7.715300     0.569400     0.000000
      10     Fe      10         7.715115     7.715115     0.569770    -0.000000
      11     Fe      11         7.715485     7.715485     0.569030     0.000000
      12     Fe      12         7.715050     7.715050     0.569900    -0.000000
      13     O       13         3.133918     3.133918    -0.267836    -0.000000
      14     O       14         3.141129     3.141129    -0.282258     0.000000
      15     O       15         3.139116     3.139116    -0.278232    -0.000000
      16     O       16         3.135080     3.135080    -0.270160     0.000000
      17     O       17         3.135815     3.135815    -0.271630     0.000000
      18     O       18         3.138794     3.138794    -0.277589    -0.000000
      19     O       19         3.137857     3.137857    -0.275713    -0.000000
      20     O       20         3.136412     3.136412    -0.272823     0.000000
      21     O       21         3.134762     3.134762    -0.269524     0.000000
      22     O       22         3.139089     3.139089    -0.278178     0.000000
      23     O       23         3.136807     3.136807    -0.273614    -0.000000
      24     O       24         3.137093     3.137093    -0.274185    -0.000000
 # Total charge and spin      117.000000   117.000000     0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606158538184445

 --------  Informations at step =    51 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6061585382
  Real energy change         =        -0.0000082231
  Predicted change in energy =        -0.0000062813
  Scaling factor             =         0.9667032683
  Step size                  =         0.0054347241
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              317.250

  Convergence check :
  Max. step size             =         0.0054347241
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0017899982
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0006020024
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0001627986
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     52
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.01588985     -1222.6061591962 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.19975589     -1222.6069347116 -7.76E-04
     3 Broy./Diag. 0.30E+00   10.6     0.18947390     -1222.3913421729  2.16E-01
     4 Broy./Diag. 0.30E+00   10.6     0.13604762     -1222.6341756149 -2.43E-01
     5 Broy./Diag. 0.30E+00   10.6     0.14755903     -1222.5140434321  1.20E-01
     6 Broy./Diag. 0.30E+00   10.6     0.09163316     -1222.6255797579 -1.12E-01
     7 Broy./Diag. 0.30E+00   10.6     0.10311644     -1222.5798202981  4.58E-02
     8 Broy./Diag. 0.30E+00   10.6     0.09434082     -1222.6097478862 -2.99E-02
     9 Broy./Diag. 0.30E+00   10.6     0.08320763     -1222.6116260106 -1.88E-03
    10 Broy./Diag. 0.30E+00   10.6     0.05295453     -1222.6079973809  3.63E-03
    11 Broy./Diag. 0.30E+00   10.6     0.01626814     -1222.6145998634 -6.60E-03
    12 Broy./Diag. 0.30E+00   10.6     0.00157053     -1222.6000215704  1.46E-02
    13 Broy./Diag. 0.30E+00   10.6     0.00265160     -1222.6151013728 -1.51E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00205770     -1222.6082864943  6.81E-03
    15 Broy./Diag. 0.30E+00   10.6     0.00035251     -1222.6036969010  4.59E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00088772     -1222.6056755951 -1.98E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00089581     -1222.6058371520 -1.62E-04
    18 Broy./Diag. 0.30E+00   10.6     0.00040897     -1222.6056648456  1.72E-04
    19 Broy./Diag. 0.30E+00   10.6     0.00037563     -1222.6056788630 -1.40E-05
    20 Broy./Diag. 0.30E+00   10.6     0.00022621     -1222.6060115284 -3.33E-04
    21 Broy./Diag. 0.30E+00   10.6     0.00021515     -1222.6061050195 -9.35E-05
    22 Broy./Diag. 0.30E+00   10.6     0.00014552     -1222.6061375656 -3.25E-05
    23 Broy./Diag. 0.30E+00   10.6     0.00007876     -1222.6059822608  1.55E-04
    24 Broy./Diag. 0.30E+00   10.6     0.00008369     -1222.6061990242 -2.17E-04
    25 Broy./Diag. 0.30E+00   10.6     0.00007702     -1222.6062090815 -1.01E-05
    26 Broy./Diag. 0.30E+00   10.6     0.00000895     -1222.6061455249  6.36E-05

  *** SCF run converged in    26 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000837386
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.53135788798363
  Hartree energy:                                             423.57404212346660
  Exchange-correlation energy:                               -168.22042543444564
  Dispersion energy:                                           -0.15555096258810

  Total energy:                                             -1222.60614552487823

   Calculate PDOS at iteration step                                 52
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 52
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511667     5.511667    -0.023333    -0.000000
       2     Cu       2         5.509158     5.509158    -0.018316    -0.000000
       3     Cu       3         5.510177     5.510177    -0.020354    -0.000000
       4     Cu       4         5.510690     5.510690    -0.021380    -0.000000
       5     Cu       5         5.511055     5.511055    -0.022110    -0.000000
       6     Cu       6         5.509787     5.509787    -0.019573    -0.000000
       7     Fe       7         7.715567     7.715567     0.568866     0.000000
       8     Fe       8         7.715060     7.715060     0.569879     0.000000
       9     Fe       9         7.715203     7.715203     0.569594     0.000000
      10     Fe      10         7.715234     7.715234     0.569532    -0.000000
      11     Fe      11         7.715613     7.715613     0.568773     0.000000
      12     Fe      12         7.715156     7.715156     0.569687    -0.000000
      13     O       13         3.133805     3.133805    -0.267610    -0.000000
      14     O       14         3.141113     3.141113    -0.282225     0.000000
      15     O       15         3.139193     3.139193    -0.278386     0.000000
      16     O       16         3.134988     3.134988    -0.269977     0.000000
      17     O       17         3.135782     3.135782    -0.271564    -0.000000
      18     O       18         3.138656     3.138656    -0.277311     0.000000
      19     O       19         3.137966     3.137966    -0.275931     0.000000
      20     O       20         3.136323     3.136323    -0.272647     0.000000
      21     O       21         3.134773     3.134773    -0.269545    -0.000000
      22     O       22         3.139191     3.139191    -0.278382     0.000000
      23     O       23         3.136734     3.136734    -0.273469     0.000000
      24     O       24         3.137109     3.137109    -0.274217     0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606163400114610

 --------  Informations at step =    52 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6061634001
  Real energy change         =        -0.0000048619
  Predicted change in energy =        -0.0000038232
  Scaling factor             =         0.9667032683
  Step size                  =         0.0050520071
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              296.212

  Convergence check :
  Max. step size             =         0.0050520071
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0013632822
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0004066409
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0001222854
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     53
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.00981550     -1222.6061615731 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.13043119     -1222.6054202009  7.41E-04
     3 Broy./Diag. 0.30E+00   10.6     0.13389563     -1222.5566069450  4.88E-02
     4 Broy./Diag. 0.30E+00   10.6     0.11250979     -1222.6135614921 -5.70E-02
     5 Broy./Diag. 0.30E+00   10.6     0.08158120     -1222.5881203985  2.54E-02
     6 Broy./Diag. 0.30E+00   10.6     0.06870819     -1222.6217872889 -3.37E-02
     7 Broy./Diag. 0.30E+00   10.6     0.06807823     -1222.5877814801  3.40E-02
     8 Broy./Diag. 0.30E+00   10.6     0.03630429     -1222.6006641313 -1.29E-02
     9 Broy./Diag. 0.30E+00   10.6     0.03576553     -1222.6098877430 -9.22E-03
    10 Broy./Diag. 0.30E+00   10.6     0.02750788     -1222.6208787884 -1.10E-02
    11 Broy./Diag. 0.30E+00   10.6     0.02213238     -1222.5987352110  2.21E-02
    12 Broy./Diag. 0.30E+00   10.6     0.00370694     -1222.5940941704  4.64E-03
    13 Broy./Diag. 0.30E+00   10.6     0.00614439     -1222.6218948752 -2.78E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00434092     -1222.6116030513  1.03E-02
    15 Broy./Diag. 0.30E+00   10.6     0.00097455     -1222.6030238480  8.58E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00128237     -1222.6072165724 -4.19E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00058455     -1222.6063732492  8.43E-04
    18 Broy./Diag. 0.30E+00   10.6     0.00049502     -1222.6053436384  1.03E-03
    19 Broy./Diag. 0.30E+00   10.6     0.00016015     -1222.6058692564 -5.26E-04
    20 Broy./Diag. 0.30E+00   10.6     0.00027454     -1222.6061222708 -2.53E-04
    21 Broy./Diag. 0.30E+00   10.6     0.00022777     -1222.6063109268 -1.89E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00012731     -1222.6061680934  1.43E-04
    23 Broy./Diag. 0.30E+00   10.6     0.00011934     -1222.6062794966 -1.11E-04
    24 Broy./Diag. 0.30E+00   10.6     0.00004149     -1222.6061859751  9.35E-05
    25 Broy./Diag. 0.30E+00   10.6     0.00004134     -1222.6061373611  4.86E-05
    26 Broy./Diag. 0.30E+00   10.6     0.00002102     -1222.6061469321 -9.57E-06

  *** SCF run converged in    26 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000833022
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.53125596579298
  Hartree energy:                                             423.57412067633504
  Exchange-correlation energy:                               -168.22040382072356
  Dispersion energy:                                           -0.15555061420175

  Total energy:                                             -1222.60614693213574

   Calculate PDOS at iteration step                                 53
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 53
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511691     5.511691    -0.023383    -0.000000
       2     Cu       2         5.509167     5.509167    -0.018333    -0.000000
       3     Cu       3         5.510219     5.510219    -0.020438    -0.000000
       4     Cu       4         5.510637     5.510637    -0.021273    -0.000000
       5     Cu       5         5.510985     5.510985    -0.021970    -0.000000
       6     Cu       6         5.509788     5.509788    -0.019576    -0.000000
       7     Fe       7         7.715453     7.715453     0.569093     0.000000
       8     Fe       8         7.715205     7.715205     0.569589     0.000000
       9     Fe       9         7.715132     7.715132     0.569736     0.000000
      10     Fe      10         7.715370     7.715370     0.569260    -0.000000
      11     Fe      11         7.715580     7.715580     0.568841     0.000000
      12     Fe      12         7.715102     7.715102     0.569797    -0.000000
      13     O       13         3.133728     3.133728    -0.267456    -0.000000
      14     O       14         3.140919     3.140919    -0.281839     0.000000
      15     O       15         3.139230     3.139230    -0.278460     0.000000
      16     O       16         3.134985     3.134985    -0.269970     0.000000
      17     O       17         3.135940     3.135940    -0.271881     0.000000
      18     O       18         3.138584     3.138584    -0.277168    -0.000000
      19     O       19         3.137977     3.137977    -0.275953     0.000000
      20     O       20         3.136317     3.136317    -0.272634     0.000000
      21     O       21         3.134949     3.134949    -0.269898     0.000000
      22     O       22         3.139129     3.139129    -0.278257    -0.000000
      23     O       23         3.136639     3.136639    -0.273278     0.000000
      24     O       24         3.137275     3.137275    -0.274550    -0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606166343583709

 --------  Informations at step =    53 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6061663436
  Real energy change         =        -0.0000029435
  Predicted change in energy =        -0.0000026573
  Scaling factor             =         0.9667032683
  Step size                  =         0.0067354829
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              295.945

  Convergence check :
  Max. step size             =         0.0067354829
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0015234270
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0003590610
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0001008604
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     54
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.01015684     -1222.6061652375 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.12223796     -1222.6062582984 -9.31E-05
     3 Broy./Diag. 0.30E+00   10.6     0.12879855     -1222.5739492761  3.23E-02
     4 Broy./Diag. 0.30E+00   10.6     0.08504671     -1222.6100346591 -3.61E-02
     5 Broy./Diag. 0.30E+00   10.6     0.08143391     -1222.5936320921  1.64E-02
     6 Broy./Diag. 0.30E+00   10.6     0.06323581     -1222.6129644094 -1.93E-02
     7 Broy./Diag. 0.30E+00   10.6     0.03215336     -1222.6078566385  5.11E-03
     8 Broy./Diag. 0.30E+00   10.6     0.02357054     -1222.6070774986  7.79E-04
     9 Broy./Diag. 0.30E+00   10.6     0.02360354     -1222.6067737340  3.04E-04
    10 Broy./Diag. 0.30E+00   10.6     0.01960855     -1222.6073015540 -5.28E-04
    11 Broy./Diag. 0.30E+00   10.6     0.00350663     -1222.6077071147 -4.06E-04
    12 Broy./Diag. 0.30E+00   10.6     0.00174669     -1222.6047230672  2.98E-03
    13 Broy./Diag. 0.30E+00   10.6     0.00239640     -1222.6067037271 -1.98E-03
    14 Broy./Diag. 0.30E+00   10.6     0.00063023     -1222.6065609961  1.43E-04
    15 Broy./Diag. 0.30E+00   10.6     0.00044357     -1222.6053394792  1.22E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00064639     -1222.6059792442 -6.40E-04
    17 Broy./Diag. 0.30E+00   10.6     0.00044806     -1222.6063660563 -3.87E-04
    18 Broy./Diag. 0.30E+00   10.6     0.00017468     -1222.6063432839  2.28E-05
    19 Broy./Diag. 0.30E+00   10.6     0.00003884     -1222.6058981811  4.45E-04
    20 Broy./Diag. 0.30E+00   10.6     0.00006443     -1222.6062668182 -3.69E-04
    21 Broy./Diag. 0.30E+00   10.6     0.00007129     -1222.6061990964  6.77E-05
    22 Broy./Diag. 0.30E+00   10.6     0.00001952     -1222.6061520027  4.71E-05

  *** SCF run converged in    22 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000836555
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.53149605272290
  Hartree energy:                                             423.57396674710014
  Exchange-correlation energy:                               -168.22049506867489
  Dispersion energy:                                           -0.15555059452748

  Total energy:                                             -1222.60615200268217

   Calculate PDOS at iteration step                                 54
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 54
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511754     5.511754    -0.023508     0.000000
       2     Cu       2         5.509164     5.509164    -0.018328    -0.000000
       3     Cu       3         5.510208     5.510208    -0.020416     0.000000
       4     Cu       4         5.510646     5.510646    -0.021293    -0.000000
       5     Cu       5         5.510966     5.510966    -0.021933     0.000000
       6     Cu       6         5.509789     5.509789    -0.019579    -0.000000
       7     Fe       7         7.715375     7.715375     0.569251     0.000000
       8     Fe       8         7.715267     7.715267     0.569465    -0.000000
       9     Fe       9         7.715144     7.715144     0.569712     0.000000
      10     Fe      10         7.715375     7.715375     0.569251     0.000000
      11     Fe      11         7.715614     7.715614     0.568773    -0.000000
      12     Fe      12         7.715190     7.715190     0.569620    -0.000000
      13     O       13         3.133620     3.133620    -0.267241    -0.000000
      14     O       14         3.140897     3.140897    -0.281793     0.000000
      15     O       15         3.139250     3.139250    -0.278500     0.000000
      16     O       16         3.134966     3.134966    -0.269933     0.000000
      17     O       17         3.135983     3.135983    -0.271966    -0.000000
      18     O       18         3.138571     3.138571    -0.277142    -0.000000
      19     O       19         3.138042     3.138042    -0.276084     0.000000
      20     O       20         3.136277     3.136277    -0.272554     0.000000
      21     O       21         3.134950     3.134950    -0.269901    -0.000000
      22     O       22         3.139177     3.139177    -0.278353     0.000000
      23     O       23         3.136580     3.136580    -0.273160     0.000000
      24     O       24         3.137193     3.137193    -0.274387    -0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606168357384831

 --------  Informations at step =    54 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6061683574
  Real energy change         =        -0.0000020138
  Predicted change in energy =        -0.0000015848
  Scaling factor             =         0.9667032683
  Step size                  =         0.0043072496
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              253.585

  Convergence check :
  Max. step size             =         0.0043072496
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0009616278
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0002524824
  Conv. limit for gradients  =         0.0003000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000865577
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     55
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.00963095     -1222.6061673947 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.12089903     -1222.6044251932  1.74E-03
     3 Broy./Diag. 0.30E+00   10.6     0.12361678     -1222.5771658296  2.73E-02
     4 Broy./Diag. 0.30E+00   10.6     0.08077708     -1222.6119256913 -3.48E-02
     5 Broy./Diag. 0.30E+00   10.6     0.07021402     -1222.5915480528  2.04E-02
     6 Broy./Diag. 0.30E+00   10.6     0.05305529     -1222.6153142549 -2.38E-02
     7 Broy./Diag. 0.30E+00   10.6     0.03794106     -1222.6070319236  8.28E-03
     8 Broy./Diag. 0.30E+00   10.6     0.02501881     -1222.6055602647  1.47E-03
     9 Broy./Diag. 0.30E+00   10.6     0.02234846     -1222.6072610397 -1.70E-03
    10 Broy./Diag. 0.30E+00   10.6     0.02221930     -1222.6055965987  1.66E-03
    11 Broy./Diag. 0.30E+00   10.6     0.00305851     -1222.6085389155 -2.94E-03
    12 Broy./Diag. 0.30E+00   10.6     0.00120361     -1222.6036203735  4.92E-03
    13 Broy./Diag. 0.30E+00   10.6     0.00170643     -1222.6081753152 -4.55E-03
    14 Broy./Diag. 0.30E+00   10.6     0.00062280     -1222.6068821435  1.29E-03
    15 Broy./Diag. 0.30E+00   10.6     0.00047698     -1222.6050352886  1.85E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00045838     -1222.6056202993 -5.85E-04
    17 Broy./Diag. 0.30E+00   10.6     0.00036412     -1222.6064667811 -8.46E-04
    18 Broy./Diag. 0.30E+00   10.6     0.00021685     -1222.6062795283  1.87E-04
    19 Broy./Diag. 0.30E+00   10.6     0.00010605     -1222.6059594147  3.20E-04
    20 Broy./Diag. 0.30E+00   10.6     0.00009833     -1222.6062092586 -2.50E-04
    21 Broy./Diag. 0.30E+00   10.6     0.00007178     -1222.6062131617 -3.90E-06
    22 Broy./Diag. 0.30E+00   10.6     0.00004449     -1222.6061528232  6.03E-05
    23 Broy./Diag. 0.30E+00   10.6     0.00001070     -1222.6061986058 -4.58E-05

  *** SCF run converged in    23 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000835673
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.53123484584955
  Hartree energy:                                             423.57408838574219
  Exchange-correlation energy:                               -168.22040189256211
  Dispersion energy:                                           -0.15555080554390

  Total energy:                                             -1222.60619860582574

   Calculate PDOS at iteration step                                 55
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 55
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511778     5.511778    -0.023556     0.000000
       2     Cu       2         5.509157     5.509157    -0.018314    -0.000000
       3     Cu       3         5.510216     5.510216    -0.020433     0.000000
       4     Cu       4         5.510639     5.510639    -0.021277    -0.000000
       5     Cu       5         5.510940     5.510940    -0.021880     0.000000
       6     Cu       6         5.509791     5.509791    -0.019582    -0.000000
       7     Fe       7         7.715323     7.715323     0.569353     0.000000
       8     Fe       8         7.715208     7.715208     0.569584    -0.000000
       9     Fe       9         7.715209     7.715209     0.569582     0.000000
      10     Fe      10         7.715350     7.715350     0.569300    -0.000000
      11     Fe      11         7.715565     7.715565     0.568870    -0.000000
      12     Fe      12         7.715152     7.715152     0.569696    -0.000000
      13     O       13         3.133612     3.133612    -0.267223    -0.000000
      14     O       14         3.140883     3.140883    -0.281767     0.000000
      15     O       15         3.139233     3.139233    -0.278466     0.000000
      16     O       16         3.134991     3.134991    -0.269982     0.000000
      17     O       17         3.136013     3.136013    -0.272026    -0.000000
      18     O       18         3.138621     3.138621    -0.277241     0.000000
      19     O       19         3.138006     3.138006    -0.276012    -0.000000
      20     O       20         3.136313     3.136313    -0.272626    -0.000000
      21     O       21         3.134994     3.134994    -0.269987     0.000000
      22     O       22         3.139170     3.139170    -0.278340     0.000000
      23     O       23         3.136626     3.136626    -0.273252     0.000000
      24     O       24         3.137210     3.137210    -0.274420    -0.000000
 # Total charge and spin      117.000000   117.000000     0.000000     0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606169950477806

 --------  Informations at step =    55 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6061699505
  Real energy change         =        -0.0000015931
  Predicted change in energy =        -0.0000011926
  Scaling factor             =         0.9667032683
  Step size                  =         0.0029299374
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              264.045

  Convergence check :
  Max. step size             =         0.0029299374
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0008246638
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0002515942
  Conv. limit for gradients  =         0.0003000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000715110
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     56
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.00696156     -1222.6061697002 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.09226812     -1222.6043916711  1.78E-03
     3 Broy./Diag. 0.30E+00   10.6     0.09486045     -1222.5797728532  2.46E-02
     4 Broy./Diag. 0.30E+00   10.6     0.07521637     -1222.6115308214 -3.18E-02
     5 Broy./Diag. 0.30E+00   10.6     0.06805828     -1222.5944098480  1.71E-02
     6 Broy./Diag. 0.30E+00   10.6     0.05279817     -1222.6124705143 -1.81E-02
     7 Broy./Diag. 0.30E+00   10.6     0.04265566     -1222.6000739525  1.24E-02
     8 Broy./Diag. 0.30E+00   10.6     0.03451276     -1222.6045489993 -4.48E-03
     9 Broy./Diag. 0.30E+00   10.6     0.02685787     -1222.6052297741 -6.81E-04
    10 Broy./Diag. 0.30E+00   10.6     0.02328713     -1222.6121799197 -6.95E-03
    11 Broy./Diag. 0.30E+00   10.6     0.01989411     -1222.6022865404  9.89E-03
    12 Broy./Diag. 0.30E+00   10.6     0.00258295     -1222.6019894288  2.97E-04
    13 Broy./Diag. 0.30E+00   10.6     0.00248625     -1222.6140074800 -1.20E-02
    14 Broy./Diag. 0.30E+00   10.6     0.00207840     -1222.6080151833  5.99E-03
    15 Broy./Diag. 0.30E+00   10.6     0.00118834     -1222.6040776808  3.94E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00144249     -1222.6063291432 -2.25E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00085385     -1222.6063704889 -4.13E-05
    18 Broy./Diag. 0.30E+00   10.6     0.00073000     -1222.6060793257  2.91E-04
    19 Broy./Diag. 0.30E+00   10.6     0.00042451     -1222.6060185407  6.08E-05
    20 Broy./Diag. 0.30E+00   10.6     0.00034676     -1222.6060302276 -1.17E-05
    21 Broy./Diag. 0.30E+00   10.6     0.00009445     -1222.6061697742 -1.40E-04
    22 Broy./Diag. 0.30E+00   10.6     0.00009448     -1222.6061546409  1.51E-05
    23 Broy./Diag. 0.30E+00   10.6     0.00008617     -1222.6062804475 -1.26E-04
    24 Broy./Diag. 0.30E+00   10.6     0.00006881     -1222.6061537167  1.27E-04
    25 Broy./Diag. 0.30E+00   10.6     0.00003345     -1222.6061044157  4.93E-05
    26 Broy./Diag. 0.30E+00   10.6     0.00004067     -1222.6062017982 -9.74E-05
    27 Broy./Diag. 0.30E+00   10.6     0.00001475     -1222.6061833883  1.84E-05

  *** SCF run converged in    27 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000835217
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.53112038120457
  Hartree energy:                                             423.57416211760597
  Exchange-correlation energy:                               -168.22034577693688
  Dispersion energy:                                           -0.15555097088040

  Total energy:                                             -1222.60618338832296

   Calculate PDOS at iteration step                                 56
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 56
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511805     5.511805    -0.023611    -0.000000
       2     Cu       2         5.509155     5.509155    -0.018310    -0.000000
       3     Cu       3         5.510208     5.510208    -0.020415     0.000000
       4     Cu       4         5.510638     5.510638    -0.021277    -0.000000
       5     Cu       5         5.510922     5.510922    -0.021844     0.000000
       6     Cu       6         5.509799     5.509799    -0.019597    -0.000000
       7     Fe       7         7.715376     7.715376     0.569247     0.000000
       8     Fe       8         7.715173     7.715173     0.569654    -0.000000
       9     Fe       9         7.715264     7.715264     0.569473     0.000000
      10     Fe      10         7.715284     7.715284     0.569431    -0.000000
      11     Fe      11         7.715496     7.715496     0.569008     0.000000
      12     Fe      12         7.715114     7.715114     0.569771    -0.000000
      13     O       13         3.133536     3.133536    -0.267073     0.000000
      14     O       14         3.140838     3.140838    -0.281675     0.000000
      15     O       15         3.139239     3.139239    -0.278478     0.000000
      16     O       16         3.134997     3.134997    -0.269994     0.000000
      17     O       17         3.136028     3.136028    -0.272055    -0.000000
      18     O       18         3.138657     3.138657    -0.277313     0.000000
      19     O       19         3.137927     3.137927    -0.275855     0.000000
      20     O       20         3.136363     3.136363    -0.272726    -0.000000
      21     O       21         3.135033     3.135033    -0.270067     0.000000
      22     O       22         3.139227     3.139227    -0.278454    -0.000000
      23     O       23         3.136693     3.136693    -0.273385    -0.000000
      24     O       24         3.137228     3.137228    -0.274456     0.000000
 # Total charge and spin      117.000000   117.000000    -0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1222.606171031801068

 --------  Informations at step =    56 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1222.6061710318
  Real energy change         =        -0.0000010813
  Predicted change in energy =        -0.0000008023
  Scaling factor             =         0.9667032683
  Step size                  =         0.0020085227
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              306.691

  Convergence check :
  Max. step size             =         0.0020085227
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0006520017
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0002087610
  Conv. limit for gradients  =         0.0003000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000567872
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     57
 --------------------------

 Spin 1

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Spin 2

 Number of electrons:                                                        117
 Number of occupied orbitals:                                                117
 Number of molecular orbitals:                                               267

 Number of orbital functions:                                                462
 Number of independent orbital functions:                                    462

 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

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.30E+00    5.6     0.00497262     -1222.6061710847 -1.22E+03
     2 Broy./Diag. 0.30E+00   10.6     0.06919537     -1222.6055618645  6.09E-04
     3 Broy./Diag. 0.30E+00   10.6     0.07025249     -1222.5927621195  1.28E-02
     4 Broy./Diag. 0.30E+00   10.6     0.05460071     -1222.6089501651 -1.62E-02
     5 Broy./Diag. 0.30E+00   10.6     0.05364582     -1222.5988751341  1.01E-02
     6 Broy./Diag. 0.30E+00   10.6     0.04228241     -1222.6082500352 -9.37E-03
     7 Broy./Diag. 0.30E+00   10.6     0.03184292     -1222.6065534430  1.70E-03
     8 Broy./Diag. 0.30E+00   10.6     0.01564193     -1222.6073646800 -8.11E-04
     9 Broy./Diag. 0.30E+00   10.6     0.01214142     -1222.6065490286  8.16E-04
    10 Broy./Diag. 0.30E+00   10.6     0.00926422     -1222.6054499730  1.10E-03
    11 Broy./Diag. 0.30E+00   10.6     0.00710208     -1222.6069259759 -1.48E-03
    12 Broy./Diag. 0.30E+00   10.6     0.00091076     -1222.6067690786  1.57E-04
    13 Broy./Diag. 0.30E+00   10.6     0.00122346     -1222.6049240761  1.85E-03
    14 Broy./Diag. 0.30E+00   10.6     0.00040197     -1222.6057266277 -8.03E-04
    15 Broy./Diag. 0.30E+00   10.6     0.00019427     -1222.6069670085 -1.24E-03
    16 Broy./Diag. 0.30E+00   10.6     0.00019255     -1222.6058642221  1.10E-03
    17 Broy./Diag. 0.30E+00   10.6     0.00014031     -1222.6058540762  1.01E-05
    18 Broy./Diag. 0.30E+00   10.6     0.00013344     -1222.6062132318 -3.59E-04
    19 Broy./Diag. 0.30E+00   10.6     0.00006110     -1222.6062632909 -5.01E-05
    20 Broy./Diag. 0.30E+00   10.6     0.00004702     -1222.6061211641  1.42E-04
    21 Broy./Diag. 0.30E+00   10.6     0.00002939     -1222.6060987686  2.24E-05

  *** SCF run converged in    21 steps ***


  Electronic density on regular grids:       -234.0000000000        0.0000000000
  Core density on regular grids:              234.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000000
  Total charge density g-space grids:           0.0000000000

  Overlap energy of the core charge distribution:               0.00000000833792
  Self energy of the core charge distribution:              -2088.33556914766859
  Core Hamiltonian energy:                                    610.53110117600909
  Hartree energy:                                             423.57422375912012
  Exchange-correlation energy:                               -168.22030357596057
  Dispersion energy:                                           -0.15555098843412

  Total energy:                                             -1222.60609876859621

   Calculate PDOS at iteration step                                 57
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                 57
  Reached convergence in            1  iterations 

   Compute          195    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

  Integrated absolute spin density  :                               0.0000000000

 *** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***


 *** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***

  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         5.511812     5.511812    -0.023624     0.000000
       2     Cu       2         5.509140     5.509140    -0.018280    -0.000000
       3     Cu       3         5.510212     5.510212    -0.020424    -0.000000
       4     Cu       4         5.510633     5.510633    -0.021265    -0.000000
       5     Cu       5         5.510913     5.510913    -0.021826    -0.000000
       6     Cu       6         5.509811     5.509811    -0.019621    -0.000000
       7     Fe       7         7.715416     7.715416     0.569168     0.000000
       8     Fe       8         7.715121     7.715121     0.569758    -0.000000
       9     Fe       9         7.715301     7.715301     0.569398     0.000000
      10     Fe      10         7.715258     7.715258     0.569484    -0.000000
      11     Fe      11         7.715452     7.715452     0.569096     0.000000
      12     Fe      12         7.715094     7.715094     0.569812     0.000000
      13     O       13         3.133518     3.133518    -0.267035    -0.000000
      14     O       14         3.140803     3.140803    -0.281606     0.000000
      15     O       15         3.139241     3.139241    -0.278481     0.000000
      16     O       16         3.135022     3.135022    -0.270045    -0.000000
      17     O       17         3.136007     3.136007    -0.272014     0.000000
      18     O       18         3.138670     3.138670    -0.277339     0.000000
      19     O       19         3.137835     3.137835    -0.275670     0.00000