
         
 *******************************************************************************
 *                                                                             *
 *                               CRYSTAL17                                     *
 *                      public : 1.0.2 - March 1st, 2018                       *
 *                       HTTP://WWW.CRYSTAL.UNITO.IT                           *
 *                                                                             *
 *                              MAIN AUTHORS                                   *
 *                                                                             *
 *  R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11),      *
 *  C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11),              *
 *  K. DOLL(5), N.M. HARRISON(2,6), I.J. BUSH(7), Ph. D'ARCO(8),               *
 *  M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8), L. MASCHIO(1,11), A. ERBA(1,11)  *
 *  M. RE'RAT(14), S. CASASSA(1,11)                                            *
 *                                                                             *
 *        CONTRIBUTIONS TO THE CODE HAVE ALSO BEEN GIVEN BY                    *
 *                                                                             *
 *  M. FERRABONE(1,11), M. DE LA PIERRE(1,11), M. FERRERO(1,11),               *
 *  J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13),       *
 *  B. KIRTMAN(15), V. LACIVITA(1,11), R. DEMICHELIS(1,16)                     *
 *  G. BRANDEBURG(17), S. SALUSTRO(1,11), G. SANSONE(1,11)                     *
 *  M.T. RUGGIERO(18)                                                          *
 *                                                                             *
 * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY)    *
 * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - STFC DARESBURY (UK)    *
 * (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO)        *
 * (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE)                                *
 * (5) UNIVERSITAET STUTTGART- STUTTGART (GERMANY)                             *
 * (6) IMPERIAL COLLEGE - LONDON (UK)                                          *
 * (7) OXFORD E-RESEARCH CENTRE - OXFORD (UK)                                  *
 * (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE)                            *
 * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN)                            *
 *(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY)                    *
 *(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY)           *
 *(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY)   *
 *(13) UNIVERSITY OF TROMSO - TROMSO (NORWAY)                                  *
 *(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE)                *
 *(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA)            *
 *(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA)                                   *
 *(17) UNIVERSITY COLLEGE LONDON - LONDON (UK)                                 *
 *(18) CAMBRIDGE UNIVERSITY - CAMBRIDGE (UK)                                   *
 *                                                                             *
 *******************************************************************************
 EEEEEEEEEE STARTING  DATE 10 09 2019 TIME 14:05:56.2
 Crystal calc                                                                    

 GEOMETRY INPUT FROM EXTERNAL FILE (FORTRAN UNIT 34)
 3D - CRYSTAL 

 *******************************************************************************
 LATTICE PARAMETERS  (ANGSTROMS AND DEGREES) - PRIMITIVE CELL
       A          B          C        ALPHA      BETA     GAMMA        VOLUME
    2.97692    2.97692    2.97692    60.00000  60.00000  60.00000     18.654615
 INFORMATION **** CHKGRP **** REORDERING INVERSION OP - ORIGINAL LBL =          33

 NUMBER OF IRREDUCIBLE ATOMS IN THE CELL:    2

 CARTESIAN COORDINATES (ANGSTROM) - IRREDUCIBLE ATOMS AND SYMMETRY RELATED

 AT.IRR.  AT  AT.N.          X                   Y                   Z
     1     1    12    0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
     2     2     8    2.105000000000E+00  2.105000000000E+00  2.105000000000E+00
 NUMBER OF SYMMETRY OPERATORS         :   48
 *******************************************************************************
 LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM
 PRIMITIVE CELL - CENTRING CODE 5/0 VOLUME=    18.654615 - DENSITY  3.559 g/cm^3
         A              B              C           ALPHA      BETA       GAMMA 
     2.97691955     2.97691955     2.97691955    60.000000  60.000000  60.000000
 *******************************************************************************
 ATOMS IN THE ASYMMETRIC UNIT    2 - ATOMS IN THE UNIT CELL:    2
     ATOM                 X/A                 Y/B                 Z/C    
 *******************************************************************************
      1 T  12 MG    0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
      2 T   8 O    -5.000000000000E-01 -5.000000000000E-01 -5.000000000000E-01

 TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL
 -1.0000  1.0000  1.0000  1.0000 -1.0000  1.0000  1.0000  1.0000 -1.0000

 *******************************************************************************
 CRYSTALLOGRAPHIC CELL (VOLUME=         74.61846100)
         A              B              C           ALPHA      BETA       GAMMA 
     4.21000000     4.21000000     4.21000000    90.000000  90.000000  90.000000

 COORDINATES IN THE CRYSTALLOGRAPHIC CELL
     ATOM                 X/A                 Y/B                 Z/C    
 *******************************************************************************
      1 T  12 MG    0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
      2 T   8 O    -5.000000000000E-01 -5.000000000000E-01 -5.000000000000E-01

 T = ATOM BELONGING TO THE ASYMMETRIC UNIT
 *******************************************************************************
 * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM         
 *******************************************************************************

 GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP

 GCALCO - MAX INDICES DIRECT LATTICE VECTOR    14    14    14
 NO.OF VECTORS CREATED 6999 STARS  105 RMAX    59.53536 BOHR

 GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM    3
 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500)
 *******************************************************************************
 LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM
 PRIMITIVE CELL - CENTRING CODE 5/0 VOLUME=    18.654615 - DENSITY  3.559 g/cm^3
         A              B              C           ALPHA      BETA       GAMMA 
     2.97691955     2.97691955     2.97691955    60.000000  60.000000  60.000000
 *******************************************************************************
 ATOMS IN THE ASYMMETRIC UNIT    2 - ATOMS IN THE UNIT CELL:    2
     ATOM                 X/A                 Y/B                 Z/C    
 *******************************************************************************
      1 T  12 MG    0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
      2 T   8 O    -5.000000000000E-01 -5.000000000000E-01 -5.000000000000E-01

 TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL
 -1.0000  1.0000  1.0000  1.0000 -1.0000  1.0000  1.0000  1.0000 -1.0000

 *******************************************************************************
 CRYSTALLOGRAPHIC CELL (VOLUME=         74.61846100)
         A              B              C           ALPHA      BETA       GAMMA 
     4.21000000     4.21000000     4.21000000    90.000000  90.000000  90.000000

 COORDINATES IN THE CRYSTALLOGRAPHIC CELL
     ATOM                 X/A                 Y/B                 Z/C    
 *******************************************************************************
      1 T  12 MG    0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
      2 T   8 O    -5.000000000000E-01 -5.000000000000E-01 -5.000000000000E-01

 T = ATOM BELONGING TO THE ASYMMETRIC UNIT

 ****   48 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS
 **** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME
   V INV                    ROTATION MATRICES                   TRANSLATORS
   1   1  1.00  0.00  0.00  0.00  1.00  0.00  0.00  0.00  1.00  0.00  0.00  0.00
   2   3  1.00  1.00  1.00  0.00  0.00 -1.00 -1.00  0.00  0.00  0.00  0.00  0.00
   3   2  0.00  0.00 -1.00  1.00  1.00  1.00  0.00 -1.00  0.00  0.00  0.00  0.00
   4   4  0.00  1.00  0.00  1.00  0.00  0.00 -1.00 -1.00 -1.00  0.00  0.00  0.00
   5   5 -1.00 -1.00 -1.00  0.00  0.00  1.00  0.00  1.00  0.00  0.00  0.00  0.00
   6   6  0.00 -1.00  0.00 -1.00  0.00  0.00  0.00  0.00 -1.00  0.00  0.00  0.00
   7   7  0.00  0.00  1.00 -1.00 -1.00 -1.00  1.00  0.00  0.00  0.00  0.00  0.00
   8   8 -1.00  0.00  0.00  0.00 -1.00  0.00  1.00  1.00  1.00  0.00  0.00  0.00
   9  10  0.00  0.00  1.00  1.00  0.00  0.00  0.00  1.00  0.00  0.00  0.00  0.00
  10   9  0.00  1.00  0.00  0.00  0.00  1.00  1.00  0.00  0.00  0.00  0.00  0.00
  11  12 -1.00 -1.00 -1.00  0.00  1.00  0.00  1.00  0.00  0.00  0.00  0.00  0.00
  12  11  0.00  0.00  1.00  0.00  1.00  0.00 -1.00 -1.00 -1.00  0.00  0.00  0.00
  13  14  0.00  1.00  0.00 -1.00 -1.00 -1.00  0.00  0.00  1.00  0.00  0.00  0.00
  14  13 -1.00 -1.00 -1.00  1.00  0.00  0.00  0.00  0.00  1.00  0.00  0.00  0.00
  15  16  1.00  0.00  0.00  0.00  0.00  1.00 -1.00 -1.00 -1.00  0.00  0.00  0.00
  16  15  1.00  0.00  0.00 -1.00 -1.00 -1.00  0.00  1.00  0.00  0.00  0.00  0.00
  17  17 -1.00  0.00  0.00  1.00  1.00  1.00  0.00  0.00 -1.00  0.00  0.00  0.00
  18  19  0.00  0.00 -1.00 -1.00  0.00  0.00  1.00  1.00  1.00  0.00  0.00  0.00
  19  18  0.00 -1.00  0.00  1.00  1.00  1.00 -1.00  0.00  0.00  0.00  0.00  0.00
  20  20  1.00  1.00  1.00  0.00 -1.00  0.00  0.00  0.00 -1.00  0.00  0.00  0.00
  21  22  0.00 -1.00  0.00  0.00  0.00 -1.00  1.00  1.00  1.00  0.00  0.00  0.00
  22  21  1.00  1.00  1.00 -1.00  0.00  0.00  0.00 -1.00  0.00  0.00  0.00  0.00
  23  23  0.00  0.00 -1.00  0.00 -1.00  0.00 -1.00  0.00  0.00  0.00  0.00  0.00
  24  24 -1.00  0.00  0.00  0.00  0.00 -1.00  0.00 -1.00  0.00  0.00  0.00  0.00
  25  25 -1.00  0.00  0.00  0.00 -1.00  0.00  0.00  0.00 -1.00  0.00  0.00  0.00
  26  27 -1.00 -1.00 -1.00  0.00  0.00  1.00  1.00  0.00  0.00  0.00  0.00  0.00
  27  26  0.00  0.00  1.00 -1.00 -1.00 -1.00  0.00  1.00  0.00  0.00  0.00  0.00
  28  28  0.00 -1.00  0.00 -1.00  0.00  0.00  1.00  1.00  1.00  0.00  0.00  0.00
  29  29  1.00  1.00  1.00  0.00  0.00 -1.00  0.00 -1.00  0.00  0.00  0.00  0.00
  30  30  0.00  1.00  0.00  1.00  0.00  0.00  0.00  0.00  1.00  0.00  0.00  0.00
  31  31  0.00  0.00 -1.00  1.00  1.00  1.00 -1.00  0.00  0.00  0.00  0.00  0.00
  32  32  1.00  0.00  0.00  0.00  1.00  0.00 -1.00 -1.00 -1.00  0.00  0.00  0.00
  33  34  0.00  0.00 -1.00 -1.00  0.00  0.00  0.00 -1.00  0.00  0.00  0.00  0.00
  34  33  0.00 -1.00  0.00  0.00  0.00 -1.00 -1.00  0.00  0.00  0.00  0.00  0.00
  35  36  1.00  1.00  1.00  0.00 -1.00  0.00 -1.00  0.00  0.00  0.00  0.00  0.00
  36  35  0.00  0.00 -1.00  0.00 -1.00  0.00  1.00  1.00  1.00  0.00  0.00  0.00
  37  38  0.00 -1.00  0.00  1.00  1.00  1.00  0.00  0.00 -1.00  0.00  0.00  0.00
  38  37  1.00  1.00  1.00 -1.00  0.00  0.00  0.00  0.00 -1.00  0.00  0.00  0.00
  39  40 -1.00  0.00  0.00  0.00  0.00 -1.00  1.00  1.00  1.00  0.00  0.00  0.00
  40  39 -1.00  0.00  0.00  1.00  1.00  1.00  0.00 -1.00  0.00  0.00  0.00  0.00
  41  41  1.00  0.00  0.00 -1.00 -1.00 -1.00  0.00  0.00  1.00  0.00  0.00  0.00
  42  43  0.00  0.00  1.00  1.00  0.00  0.00 -1.00 -1.00 -1.00  0.00  0.00  0.00
  43  42  0.00  1.00  0.00 -1.00 -1.00 -1.00  1.00  0.00  0.00  0.00  0.00  0.00
  44  44 -1.00 -1.00 -1.00  0.00  1.00  0.00  0.00  0.00  1.00  0.00  0.00  0.00
  45  46  0.00  1.00  0.00  0.00  0.00  1.00 -1.00 -1.00 -1.00  0.00  0.00  0.00
  46  45 -1.00 -1.00 -1.00  1.00  0.00  0.00  0.00  1.00  0.00  0.00  0.00  0.00
  47  47  0.00  0.00  1.00  0.00  1.00  0.00  1.00  0.00  0.00  0.00  0.00  0.00
  48  48  1.00  0.00  0.00  0.00  0.00  1.00  0.00  1.00  0.00  0.00  0.00  0.00

 DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM)
          X                    Y                    Z
   0.000000000000E+00   0.210500000000E+01   0.210500000000E+01
   0.210500000000E+01   0.000000000000E+00   0.210500000000E+01
   0.210500000000E+01   0.210500000000E+01   0.000000000000E+00


 CARTESIAN COORDINATES - PRIMITIVE CELL
 *******************************************************************************
 *      ATOM          X(ANGSTROM)         Y(ANGSTROM)         Z(ANGSTROM)
 *******************************************************************************
    1    12 MG    0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
    2     8 O     2.105000000000E+00  2.105000000000E+00  2.105000000000E+00

 *******************************************************************************
 STARTING BASIS SET HANDLING 
 *******************************************************************************

 Loading internal basis set: STO-3G              

 Please cite in your publication:
 H - Ne: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969).   
                                                                                
                                                                                
                    
 Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople, J. Chem. Phys.  2
 769 (1970).                                                                    
                                                                                
                    
 K,Ca: W.J. Pietro, B.A. Levy, W.J. Hehre and R.F. Stewart, Inorg. Chem., 1980, 
 19 (8), pp 2225-2229                                                           
                                                                                
                    
 Ga-Kr: J. Am. Chem. Soc. 19, 2225 (1980).                                      
                                                                                
                                                                                
                    
 Sc-Zn, Y-Cd: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983).         
                                                                                
                                                                                
                    

 *******************************************************************************
 LOCAL ATOMIC FUNCTIONS BASIS SET
 *******************************************************************************
   ATOM   X(AU)   Y(AU)   Z(AU)  N. TYPE  EXPONENT  S COEF   P COEF   D/F/G COEF
 *******************************************************************************
   1 MG   0.000   0.000   0.000
                                  1 S  
                                         2.992E+02 1.543E-01 0.000E+00 0.000E+00
                                         5.451E+01 5.353E-01 0.000E+00 0.000E+00
                                         1.475E+01 4.446E-01 0.000E+00 0.000E+00
                                  2 S  
                                         1.512E+01-9.997E-02 0.000E+00 0.000E+00
                                         3.514E+00 3.995E-01 0.000E+00 0.000E+00
                                         1.143E+00 7.001E-01 0.000E+00 0.000E+00
                                  3 S  
                                         1.395E+00-2.196E-01 0.000E+00 0.000E+00
                                         3.893E-01 2.256E-01 0.000E+00 0.000E+00
                                         1.524E-01 9.004E-01 0.000E+00 0.000E+00
                           4-     6 P  
                                         1.512E+01 0.000E+00 1.559E-01 0.000E+00
                                         3.514E+00 0.000E+00 6.077E-01 0.000E+00
                                         1.143E+00 0.000E+00 3.920E-01 0.000E+00
                           7-     9 P  
                                         1.395E+00 0.000E+00 1.059E-02 0.000E+00
                                         3.893E-01 0.000E+00 5.952E-01 0.000E+00
                                         1.524E-01 0.000E+00 4.620E-01 0.000E+00
   2 O    3.978   3.978   3.978
                                 10 S  
                                         1.307E+02 1.543E-01 0.000E+00 0.000E+00
                                         2.381E+01 5.353E-01 0.000E+00 0.000E+00
                                         6.444E+00 4.446E-01 0.000E+00 0.000E+00
                                 11 S  
                                         5.033E+00-9.997E-02 0.000E+00 0.000E+00
                                         1.170E+00 3.995E-01 0.000E+00 0.000E+00
                                         3.804E-01 7.001E-01 0.000E+00 0.000E+00
                          12-    14 P  
                                         5.033E+00 0.000E+00 1.559E-01 0.000E+00
                                         1.170E+00 0.000E+00 6.077E-01 0.000E+00
                                         3.804E-01 0.000E+00 3.920E-01 0.000E+00

 *******************************************************************************
 FINISHED BASIS SET HANDLING 
 *******************************************************************************

 INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION
 INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 %
 INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE
 INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb
 INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb
 *******************************************************************************
 N. OF ATOMS PER CELL         2  COULOMB OVERLAP TOL         (T1) 10**   -6
 NUMBER OF SHELLS             8  COULOMB PENETRATION TOL     (T2) 10**   -6
 NUMBER OF AO                14  EXCHANGE OVERLAP TOL        (T3) 10**   -6
 N. OF ELECTRONS PER CELL    20  EXCHANGE PSEUDO OVP (F(G))  (T4) 10**   -6
 CORE ELECTRONS PER CELL     12  EXCHANGE PSEUDO OVP (P(G))  (T5) 10**  -12
 N. OF SYMMETRY OPERATORS    48  POLE ORDER IN MONO ZONE                  4
 *******************************************************************************
 TYPE OF CALCULATION :  RESTRICTED CLOSED SHELL
 HARTREE-FOCK HAMILTONIAN

 CAPPA:IS1  8;IS2  8;IS3  8; K PTS MONK NET  29; SYMMOPS:K SPACE  48;G SPACE  48

 *******************************************************************************
 MAX NUMBER OF SCF CYCLES      50  CONVERGENCE ON DELTAP        10**-16
 WEIGHT OF F(I) IN F(I+1)      30% CONVERGENCE ON ENERGY        10**- 6
 SHRINK. FACT.(MONKH.)    8  8  8  NUMBER OF K POINTS IN THE IBZ     29
 SHRINKING FACTOR(GILAT NET)    8  NUMBER OF K POINTS(GILAT NET)     29
 *******************************************************************************
 *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS =  8)
   1-R(  0  0  0)   2-C(  1  0  0)   3-C(  2  0  0)   4-C(  3  0  0)
   5-R(  4  0  0)   6-C(  1  1  0)   7-C(  2  1  0)   8-C(  3  1  0)
   9-C(  4  1  0)  10-C(  5  1  0)  11-C(  6  1  0)  12-C(  7  1  0)
  13-C(  2  2  0)  14-C(  3  2  0)  15-C(  4  2  0)  16-C(  5  2  0)
  17-C(  6  2  0)  18-C(  3  3  0)  19-C(  4  3  0)  20-C(  5  3  0)
  21-R(  4  4  0)  22-C(  3  2  1)  23-C(  4  2  1)  24-C(  5  2  1)
  25-C(  4  3  1)  26-C(  5  3  1)  27-C(  6  3  1)  28-C(  5  4  1)
  29-C(  6  4  2)

 DIRECT LATTICE VECTORS COMPON. (A.U.)     RECIP. LATTICE VECTORS COMPON. (A.U.) 
        X            Y            Z              X            Y            Z
    0.0000000    3.9778735    3.9778735     -0.7897669    0.7897669    0.7897669
    3.9778735    0.0000000    3.9778735      0.7897669   -0.7897669    0.7897669
    3.9778735    3.9778735    0.0000000      0.7897669    0.7897669   -0.7897669

 DISK SPACE FOR EIGENVECTORS (FTN 10)       10780 REALS

 SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1     TELAPSE        0.00 TCPU        0.00

 MATRIX SIZE: P(G)   13898, F(G)    2820, P(G) IRR     606, F(G) IRR     316
 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319

 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT       TELAPSE        0.00 TCPU        0.00

 NEIGHBORS OF THE NON-EQUIVALENT ATOMS

 N = NUMBER OF NEIGHBORS AT DISTANCE R
    ATOM  N     R/ANG      R/AU   NEIGHBORS (ATOM LABELS AND CELL INDICES)
   1 MG   6     2.1050     3.9779    2 O   -1 0 0    2 O    0-1 0    2 O    0 0-1
                                     2 O   -1-1 0    2 O   -1 0-1    2 O    0-1-1
   1 MG  12     2.9769     5.6256    1 MG  -1 0 0    1 MG   1 0 0    1 MG  -1 0 1
                                     1 MG   1 0-1    1 MG  -1 1 0    1 MG   1-1 0
                                     1 MG   0-1 0    1 MG   0 1 0    1 MG   0-1 1
                                     1 MG   0 1-1    1 MG   0 0-1    1 MG   0 0 1
   1 MG   8     3.6460     6.8899    2 O    0 0 0    2 O   -1-1 1    2 O   -1 1-1
                                     2 O    1-1-1    2 O   -2 0 0    2 O    0-2 0
                                     2 O    0 0-2    2 O   -1-1-1
   1 MG   6     4.2100     7.9557    1 MG  -1-1 1    1 MG   1 1-1    1 MG  -1 1-1
                                     1 MG   1-1 1    1 MG  -1 1 1    1 MG   1-1-1
   1 MG  24     4.7069     8.8948    2 O    1 0-1    2 O   -1 0 1    2 O    1-1 0
                                     2 O   -1 1 0    2 O    0 1-1    2 O    0-1 1
                                     2 O   -2 0 1    2 O   -2 1 0    2 O    1 0-2
                                     2 O    1-2 0    2 O    0-2 1    2 O    0 1-2
                                     2 O   -2-1 1    2 O   -2 1-1    2 O   -1-2 1
                                     2 O   -1 1-2    2 O    1-1-2    2 O    1-2-1
                                     2 O   -2-1 0    2 O   -2 0-1    2 O   -1-2 0
                                     2 O   -1 0-2    2 O    0-2-1    2 O    0-1-2
   1 MG  24     5.1562     9.7438    1 MG  -2 0 1    1 MG   2 0-1    1 MG  -2 1 0
                                     1 MG   2-1 0    1 MG  -2 1 1    1 MG   2-1-1
                                     1 MG  -1-1 0    1 MG   1 1 0    1 MG  -1-1 2
                                     1 MG   1 1-2    1 MG  -1 0-1    1 MG   1 0 1
                                     1 MG  -1 0 2    1 MG   1 0-2    1 MG  -1 2-1
                                     1 MG   1-2 1    1 MG  -1 2 0    1 MG   1-2 0
                                     1 MG   0-2 1    1 MG   0 2-1    1 MG   0-1-1
                                     1 MG   0 1 1    1 MG   0-1 2    1 MG   0 1-2

   2 O    6     2.1050     3.9779    1 MG   1 0 0    1 MG   0 1 0    1 MG   0 0 1
                                     1 MG   1 1 0    1 MG   1 0 1    1 MG   0 1 1
   2 O   12     2.9769     5.6256    2 O   -1 0 0    2 O    1 0 0    2 O   -1 0 1
                                     2 O    1 0-1    2 O   -1 1 0    2 O    1-1 0
                                     2 O    0-1 0    2 O    0 1 0    2 O    0-1 1
                                     2 O    0 1-1    2 O    0 0-1    2 O    0 0 1
   2 O    8     3.6460     6.8899    1 MG   0 0 0    1 MG   1 1-1    1 MG   1-1 1
                                     1 MG  -1 1 1    1 MG   2 0 0    1 MG   0 2 0
                                     1 MG   0 0 2    1 MG   1 1 1
   2 O    6     4.2100     7.9557    2 O   -1-1 1    2 O    1 1-1    2 O   -1 1-1
                                     2 O    1-1 1    2 O   -1 1 1    2 O    1-1-1
   2 O   24     4.7069     8.8948    1 MG  -1 0 1    1 MG   1 0-1    1 MG  -1 1 0
                                     1 MG   1-1 0    1 MG   0-1 1    1 MG   0 1-1
                                     1 MG   2 0-1    1 MG   2-1 0    1 MG  -1 0 2
                                     1 MG  -1 2 0    1 MG   0 2-1    1 MG   0-1 2
                                     1 MG   2 1-1    1 MG   2-1 1    1 MG   1 2-1
                                     1 MG   1-1 2    1 MG  -1 1 2    1 MG  -1 2 1
                                     1 MG   2 1 0    1 MG   2 0 1    1 MG   1 2 0
                                     1 MG   1 0 2    1 MG   0 2 1    1 MG   0 1 2
   2 O   24     5.1562     9.7438    2 O   -2 0 1    2 O    2 0-1    2 O   -2 1 0
                                     2 O    2-1 0    2 O   -2 1 1    2 O    2-1-1
                                     2 O   -1-1 0    2 O    1 1 0    2 O   -1-1 2
                                     2 O    1 1-2    2 O   -1 0-1    2 O    1 0 1
                                     2 O   -1 0 2    2 O    1 0-2    2 O   -1 2-1
                                     2 O    1-2 1    2 O   -1 2 0    2 O    1-2 0
                                     2 O    0-2 1    2 O    0 2-1    2 O    0-1-1
                                     2 O    0 1 1    2 O    0-1 2    2 O    0 1-2


 THERE ARE NO SYMMETRY ALLOWED DIRECTIONS
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM        TELAPSE        0.01 TCPU        0.01
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN  TELAPSE        0.01 TCPU        0.01
 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED =       84816
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC    TELAPSE        0.02 TCPU        0.02
 EEEEEEEEEE INT_CALC TERMINATION  DATE 10 09 2019 TIME 14:05:56.2

 *******************************************************************************
 Crystal calc                                                                    
 CRYSTAL - SCF - TYPE OF CALCULATION :  RESTRICTED CLOSED SHELL
 *******************************************************************************

 CAPPA:IS1  8;IS2  8;IS3  8; K PTS MONK NET  29; SYMMOPS:K SPACE  48;G SPACE  48

 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK        TELAPSE        0.02 TCPU        0.02

 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
         ATOMIC WAVEFUNCTION(S)


 NUCLEAR CHARGE 12.0  SYMMETRY SPECIES            S    P
 N. ELECTRONS   12.0  NUMBER OF PRIMITIVE GTOS    9    6
                      NUMBER OF CONTRACTED GTOS   3    2
                      NUMBER OF CLOSED SHELLS     3    1
                      OPEN SHELL OCCUPATION       0    0

  ZNUC SCFIT  TOTAL HF ENERGY   KINETIC ENERGY   VIRIAL THEOREM ACCURACY
  12.0   4   -1.970073539E+02  1.945732157E+02 -2.012510140E+00  2.9E-06

 NUCLEAR CHARGE  8.0  SYMMETRY SPECIES            S    P
 N. ELECTRONS    8.0  NUMBER OF PRIMITIVE GTOS    6    3
                      NUMBER OF CONTRACTED GTOS   2    1
                      NUMBER OF CLOSED SHELLS     2    0
                      OPEN SHELL OCCUPATION       0    4

  ZNUC SCFIT  TOTAL HF ENERGY   KINETIC ENERGY   VIRIAL THEOREM ACCURACY
   8.0   1   -7.380415023E+01  7.344495887E+01 -2.004890620E+00  0.0E+00

 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
  12.0000000   8.0000000
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE        0.03 TCPU        0.03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE        2.51 TCPU        2.50
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE        2.52 TCPU        2.51
 CYC   0 ETOT(AU) -2.706739657882E+02 DETOT -2.71E+02 tst  0.00E+00 PX  1.00E+00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS        TELAPSE        2.52 TCPU        2.51
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE        2.52 TCPU        2.51
 INSULATING STATE
 TOP OF VALENCE BANDS -    BAND     10; K   12; EIG -2.0823107E-01 AU
 TOP OF VALENCE BANDS -    BAND     10; K    1; EIG -2.0985715E-01 AU
 BOTTOM OF VIRTUAL BANDS - BAND     11; K    1; EIG -2.0224997E-02 AU
 INDIRECT ENERGY BAND GAP:   5.1159 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE        2.53 TCPU        2.52
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
  10.9720642   9.0279358
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE        2.53 TCPU        2.52
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE        5.01 TCPU        4.99
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE        5.01 TCPU        5.00
 CYC   1 ETOT(AU) -2.711666855162E+02 DETOT -4.93E-01 tst  0.00E+00 PX  1.00E+00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS        TELAPSE        5.01 TCPU        5.00
 DIIS TEST: 0.59557E-01 AT SCF   CYCLE   1 - MIX   30 %
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE        5.02 TCPU        5.00
 INSULATING STATE
 TOP OF VALENCE BANDS -    BAND     10; K   12; EIG -1.0524906E-01 AU
 TOP OF VALENCE BANDS -    BAND     10; K    1; EIG -1.1016180E-01 AU
 BOTTOM OF VIRTUAL BANDS - BAND     11; K    1; EIG  2.1941468E-01 AU
 INDIRECT ENERGY BAND GAP:   8.8346 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE        5.03 TCPU        5.01
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
  11.2090616   8.7909384
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE        5.03 TCPU        5.01
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE        7.61 TCPU        7.58
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE        7.61 TCPU        7.59
 CYC   2 ETOT(AU) -2.712134725143E+02 DETOT -4.68E-02 tst  1.11E-02 PX  9.31E-02
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS        TELAPSE        7.61 TCPU        7.59
 DIIS TEST: 0.81404E-02 AT SCF   CYCLE   2 - DIIS ACTIVE - HISTORY:     2 CYCLES
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE        7.62 TCPU        7.59
 INSULATING STATE
 TOP OF VALENCE BANDS -    BAND     10; K   11; EIG -1.6329711E-01 AU
 TOP OF VALENCE BANDS -    BAND     10; K    1; EIG -1.7357573E-01 AU
 BOTTOM OF VIRTUAL BANDS - BAND     11; K    1; EIG  2.9760236E-01 AU
 INDIRECT ENERGY BAND GAP:  12.5417 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE        7.63 TCPU        7.60
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
  11.2096916   8.7903084
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE        7.63 TCPU        7.61
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE       10.39 TCPU       10.36
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE       10.40 TCPU       10.37
 CYC   3 ETOT(AU) -2.712179631540E+02 DETOT -4.49E-03 tst  2.82E-03 PX  6.44E-02
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS        TELAPSE       10.40 TCPU       10.37
 DIIS TEST: 0.29712E-03 AT SCF   CYCLE   3 - DIIS ACTIVE - HISTORY:     3 CYCLES
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       10.40 TCPU       10.37
 INSULATING STATE
 TOP OF VALENCE BANDS -    BAND     10; K   11; EIG -1.5033634E-01 AU
 TOP OF VALENCE BANDS -    BAND     10; K    1; EIG -1.6326741E-01 AU
 BOTTOM OF VIRTUAL BANDS - BAND     11; K    1; EIG  3.1634744E-01 AU
 INDIRECT ENERGY BAND GAP:  12.6991 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       10.41 TCPU       10.38
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
  11.2205387   8.7794613
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE       10.42 TCPU       10.39
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE       13.13 TCPU       13.09
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE       13.14 TCPU       13.10
 CYC   4 ETOT(AU) -2.712181437410E+02 DETOT -1.81E-04 tst  4.71E-05 PX  6.05E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS        TELAPSE       13.15 TCPU       13.10
 DIIS TEST: 0.79506E-05 AT SCF   CYCLE   4 - DIIS ACTIVE - HISTORY:     4 CYCLES
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       13.15 TCPU       13.10
 INSULATING STATE
 TOP OF VALENCE BANDS -    BAND     10; K   11; EIG -1.4789171E-01 AU
 TOP OF VALENCE BANDS -    BAND     10; K    1; EIG -1.6099342E-01 AU
 BOTTOM OF VIRTUAL BANDS - BAND     11; K    1; EIG  3.1845138E-01 AU
 INDIRECT ENERGY BAND GAP:  12.6898 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       13.16 TCPU       13.11
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
  11.2223229   8.7776771
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE       13.16 TCPU       13.12
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE       15.88 TCPU       15.83
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE       15.89 TCPU       15.84
 CYC   5 ETOT(AU) -2.712181469564E+02 DETOT -3.22E-06 tst  5.08E-07 PX  1.07E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS        TELAPSE       15.89 TCPU       15.84
 DIIS TEST: 0.31789E-06 AT SCF   CYCLE   5 - DIIS ACTIVE - HISTORY:     5 CYCLES
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       15.89 TCPU       15.84
 INSULATING STATE
 TOP OF VALENCE BANDS -    BAND     10; K   11; EIG -1.4743101E-01 AU
 TOP OF VALENCE BANDS -    BAND     10; K    1; EIG -1.6058087E-01 AU
 BOTTOM OF VIRTUAL BANDS - BAND     11; K    1; EIG  3.1895303E-01 AU
 INDIRECT ENERGY BAND GAP:  12.6910 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       15.90 TCPU       15.85
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
  11.2227054   8.7772946
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE       15.91 TCPU       15.85
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE       18.62 TCPU       18.56
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE       18.63 TCPU       18.57
 CYC   6 ETOT(AU) -2.712181470774E+02 DETOT -1.21E-07 tst  3.78E-08 PX  3.29E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS        TELAPSE       18.63 TCPU       18.57
 DIIS TEST: 0.72484E-09 AT SCF   CYCLE   6 - DIIS ACTIVE - HISTORY:     6 CYCLES
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       18.63 TCPU       18.57
 INSULATING STATE
 TOP OF VALENCE BANDS -    BAND     10; K   11; EIG -1.4743801E-01 AU
 TOP OF VALENCE BANDS -    BAND     10; K    1; EIG -1.6059102E-01 AU
 BOTTOM OF VIRTUAL BANDS - BAND     11; K    1; EIG  3.1897179E-01 AU
 INDIRECT ENERGY BAND GAP:  12.6917 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       18.64 TCPU       18.58
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
  11.2227040   8.7772960
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE       18.65 TCPU       18.59
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE       21.35 TCPU       21.28
 +++ ENERGIES IN A.U. +++
 ::: EXT EL-POLE                                  -4.6909138662546E+02
 ::: EXT EL-SPHEROPOLE                             3.9644191556260E+00
 ::: BIELET ZONE E-E                               5.1161976226980E+02
 ::: TOTAL E-E                                     4.6492794799969E+01
 ::: TOTAL E-N + N-E                              -5.1175571262978E+02
 ::: TOTAL N-N                                    -7.3084276676762E+01
 ::: KINETIC ENERGY                                2.6712904742818E+02
 ::: TOTAL   ENERGY                               -2.7121814707840E+02
 ::: VIRIAL COEFFICIENT                            9.9240434483183E-01
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE       21.36 TCPU       21.29
 CYC   7 ETOT(AU) -2.712181470784E+02 DETOT -9.72E-10 tst  2.21E-10 PX  3.29E-04

 == SCF ENDED - CONVERGENCE ON ENERGY      E(AU) -2.7121814707840E+02 CYCLES   7

 TOTAL ENERGY(HF)(AU)(   7) -2.7121814707840E+02 DE-9.7E-10 tst 2.2E-10 PX 3.3E-04
 EIGENVECTORS IN FORTRAN UNIT 10
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END         TELAPSE       21.37 TCPU       21.30
 EEEEEEEEEE TERMINATION  DATE 10 09 2019 TIME 14:06:17.5
