
 **** DERIVATIVE DATABASE ****    
+DDB, Version number  20230401

 Interpolated DDB using interatomic force constants

    usepaw         0
     natom         2
      nkpt        64
    nsppol         1
      nsym        48
    ntypat         1
    occopt         1
     nband         4
     acell  0.67034680500000D+01  0.67034680500000D+01  0.67034680500000D+01
       amu  0.12011000000000D+02
   dilatmx  0.10000000000000D+01
      ecut  0.10000000000000D+02
    ecutsm  0.50000000000000D+00
     intxc         0
      iscf         7
       ixc         1
       kpt  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.50000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
           -0.25000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.25000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.00000000000000D+00
            0.50000000000000D+00  0.25000000000000D+00  0.00000000000000D+00
           -0.25000000000000D+00  0.25000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.50000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.50000000000000D+00  0.00000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.00000000000000D+00
           -0.25000000000000D+00  0.50000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00 -0.25000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00 -0.25000000000000D+00  0.00000000000000D+00
            0.50000000000000D+00 -0.25000000000000D+00  0.00000000000000D+00
           -0.25000000000000D+00 -0.25000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
            0.25000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
            0.50000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
           -0.25000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.50000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
           -0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.50000000000000D+00  0.25000000000000D+00
            0.25000000000000D+00  0.50000000000000D+00  0.25000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.25000000000000D+00
           -0.25000000000000D+00  0.50000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00 -0.25000000000000D+00  0.25000000000000D+00
            0.25000000000000D+00 -0.25000000000000D+00  0.25000000000000D+00
            0.50000000000000D+00 -0.25000000000000D+00  0.25000000000000D+00
           -0.25000000000000D+00 -0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.25000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.50000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
           -0.25000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00  0.25000000000000D+00  0.50000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.50000000000000D+00
            0.50000000000000D+00  0.25000000000000D+00  0.50000000000000D+00
           -0.25000000000000D+00  0.25000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00  0.50000000000000D+00  0.50000000000000D+00
            0.25000000000000D+00  0.50000000000000D+00  0.50000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.50000000000000D+00
           -0.25000000000000D+00  0.50000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00 -0.25000000000000D+00  0.50000000000000D+00
            0.25000000000000D+00 -0.25000000000000D+00  0.50000000000000D+00
            0.50000000000000D+00 -0.25000000000000D+00  0.50000000000000D+00
           -0.25000000000000D+00 -0.25000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00 -0.25000000000000D+00
            0.25000000000000D+00  0.00000000000000D+00 -0.25000000000000D+00
            0.50000000000000D+00  0.00000000000000D+00 -0.25000000000000D+00
           -0.25000000000000D+00  0.00000000000000D+00 -0.25000000000000D+00
            0.00000000000000D+00  0.25000000000000D+00 -0.25000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00 -0.25000000000000D+00
            0.50000000000000D+00  0.25000000000000D+00 -0.25000000000000D+00
           -0.25000000000000D+00  0.25000000000000D+00 -0.25000000000000D+00
            0.00000000000000D+00  0.50000000000000D+00 -0.25000000000000D+00
            0.25000000000000D+00  0.50000000000000D+00 -0.25000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00 -0.25000000000000D+00
           -0.25000000000000D+00  0.50000000000000D+00 -0.25000000000000D+00
            0.00000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
            0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
            0.50000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
           -0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
    kptnrm  0.10000000000000D+01
     ngfft        15   15   15
    nspden         1
   nspinor         1
       occ  0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01
     rprim  0.00000000000000D+00  0.50000000000000D+00  0.50000000000000D+00
            0.50000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.00000000000000D+00
  dfpt_sciss  0.00000000000000D+00
    spinat  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
    symafm         1    1    1    1    1    1    1    1    1    1    1    1
                   1    1    1    1    1    1    1    1    1    1    1    1
                   1    1    1    1    1    1    1    1    1    1    1    1
                   1    1    1    1    1    1    1    1    1    1    1    1
    symrel         1    0    0    0    1    0    0    0    1
                  -1    0    0    0   -1    0    0    0   -1
                   0   -1    1    0   -1    0    1   -1    0
                   0    1   -1    0    1    0   -1    1    0
                  -1    0    0   -1    0    1   -1    1    0
                   1    0    0    1    0   -1    1   -1    0
                   0    1   -1    1    0   -1    0    0   -1
                   0   -1    1   -1    0    1    0    0    1
                  -1    0    0   -1    1    0   -1    0    1
                   1    0    0    1   -1    0    1    0   -1
                   0   -1    1    1   -1    0    0   -1    0
                   0    1   -1   -1    1    0    0    1    0
                   1    0    0    0    0    1    0    1    0
                  -1    0    0    0    0   -1    0   -1    0
                   0    1   -1    0    0   -1    1    0   -1
                   0   -1    1    0    0    1   -1    0    1
                  -1    0    1   -1    1    0   -1    0    0
                   1    0   -1    1   -1    0    1    0    0
                   0   -1    0    1   -1    0    0   -1    1
                   0    1    0   -1    1    0    0    1   -1
                   1    0   -1    0    0   -1    0    1   -1
                  -1    0    1    0    0    1    0   -1    1
                   0    1    0    0    0    1    1    0    0
                   0   -1    0    0    0   -1   -1    0    0
                   1    0   -1    0    1   -1    0    0   -1
                  -1    0    1    0   -1    1    0    0    1
                   0   -1    0    0   -1    1    1   -1    0
                   0    1    0    0    1   -1   -1    1    0
                  -1    0    1   -1    0    0   -1    1    0
                   1    0   -1    1    0    0    1   -1    0
                   0    1    0    1    0    0    0    0    1
                   0   -1    0   -1    0    0    0    0   -1
                   0    0   -1    0    1   -1    1    0   -1
                   0    0    1    0   -1    1   -1    0    1
                   1   -1    0    0   -1    1    0   -1    0
                  -1    1    0    0    1   -1    0    1    0
                   0    0    1    1    0    0    0    1    0
                   0    0   -1   -1    0    0    0   -1    0
                  -1    1    0   -1    0    0   -1    0    1
                   1   -1    0    1    0    0    1    0   -1
                   0    0    1    0    1    0    1    0    0
                   0    0   -1    0   -1    0   -1    0    0
                   1   -1    0    0   -1    0    0   -1    1
                  -1    1    0    0    1    0    0    1   -1
                   0    0   -1    1    0   -1    0    1   -1
                   0    0    1   -1    0    1    0   -1    1
                  -1    1    0   -1    0    1   -1    0    0
                   1   -1    0    1    0   -1    1    0    0
     tnons  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
    tolwfr  0.10000000000000D+01
   tphysel  0.00000000000000D+00
    tsmear  0.10000000000000D-01
     typat         1    1
       wtk  0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01
      xred  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
     znucl  0.60000000000000D+01
      zion  0.40000000000000D+01
 
  Description of the potentials (KB energies)
  vrsio8 (for pseudopotentials)=100401
  usepaw =  0
  dimekb =  1       lmnmax=  1
  Atom type=    1   pspso=  0   nekb=   1
  iln lpsang iproj  ekb(:)
     1     0     1     4.9214663E+00
 
 **** Database of total energy derivatives ****
 Number of data blocks=    8
  
 2nd derivatives (non-stat.)  - # elements :          36
 qpt  0.00000000E+00  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.14432774953074D+02  0.00000000000000D+00
   2   1   1   1  0.72163874765370D+01  0.00000000000000D+00
   3   1   1   1  0.72163874765370D+01  0.00000000000000D+00
   1   2   1   1 -0.14432774953074D+02  0.00000000000000D+00
   2   2   1   1 -0.72163874765370D+01  0.00000000000000D+00
   3   2   1   1 -0.72163874765370D+01  0.00000000000000D+00
   1   1   2   1  0.72163874765370D+01  0.00000000000000D+00
   2   1   2   1  0.14432774953074D+02  0.00000000000000D+00
   3   1   2   1  0.72163874765370D+01  0.00000000000000D+00
   1   2   2   1 -0.72163874765370D+01  0.00000000000000D+00
   2   2   2   1 -0.14432774953074D+02  0.00000000000000D+00
   3   2   2   1 -0.72163874765370D+01  0.00000000000000D+00
   1   1   3   1  0.72163874765370D+01  0.00000000000000D+00
   2   1   3   1  0.72163874765370D+01  0.00000000000000D+00
   3   1   3   1  0.14432774953074D+02  0.00000000000000D+00
   1   2   3   1 -0.72163874765370D+01  0.00000000000000D+00
   2   2   3   1 -0.72163874765370D+01  0.00000000000000D+00
   3   2   3   1 -0.14432774953074D+02  0.00000000000000D+00
   1   1   1   2 -0.14432774953074D+02  0.00000000000000D+00
   2   1   1   2 -0.72163874765370D+01  0.00000000000000D+00
   3   1   1   2 -0.72163874765370D+01  0.00000000000000D+00
   1   2   1   2  0.14432774953074D+02  0.00000000000000D+00
   2   2   1   2  0.72163874765370D+01  0.00000000000000D+00
   3   2   1   2  0.72163874765370D+01  0.00000000000000D+00
   1   1   2   2 -0.72163874765370D+01  0.00000000000000D+00
   2   1   2   2 -0.14432774953074D+02  0.00000000000000D+00
   3   1   2   2 -0.72163874765370D+01  0.00000000000000D+00
   1   2   2   2  0.72163874765370D+01  0.00000000000000D+00
   2   2   2   2  0.14432774953074D+02  0.00000000000000D+00
   3   2   2   2  0.72163874765370D+01  0.00000000000000D+00
   1   1   3   2 -0.72163874765370D+01  0.00000000000000D+00
   2   1   3   2 -0.72163874765370D+01  0.00000000000000D+00
   3   1   3   2 -0.14432774953074D+02  0.00000000000000D+00
   1   2   3   2  0.72163874765370D+01  0.00000000000000D+00
   2   2   3   2  0.72163874765370D+01  0.00000000000000D+00
   3   2   3   2  0.14432774953074D+02  0.00000000000000D+00
  
 2nd derivatives (non-stat.)  - # elements :          36
 qpt  2.50000000E-01  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.15946426625125D+02 -0.25082784692070D-16
   2   1   1   1  0.71938311912681D+01 -0.92933767816758D-17
   3   1   1   1  0.71938311912681D+01  0.36986854757613D-17
   1   2   1   1 -0.90239809669986D+01 -0.57380353004507D+01
   2   2   1   1 -0.65823779942512D+01 -0.73917608804314D+00
   3   2   1   1 -0.65823779942512D+01 -0.73917608804314D+00
   1   1   2   1  0.71938311912681D+01 -0.22285439039113D-16
   2   1   2   1  0.14387662382536D+02  0.73973709515227D-17
   3   1   2   1  0.71938311912681D+01  0.36986854757613D-17
   1   2   2   1 -0.65823779942512D+01 -0.73917608804314D+00
   2   2   2   1 -0.13164755988503D+02 -0.14783521760863D+01
   3   2   2   1 -0.65823779942512D+01 -0.73917608804314D+00
   1   1   3   1  0.71938311912681D+01 -0.61261625811424D-16
   2   1   3   1  0.71938311912681D+01 -0.92933767816758D-17
   3   1   3   1  0.14387662382536D+02 -0.12090722434633D-16
   1   2   3   1 -0.65823779942512D+01 -0.73917608804314D+00
   2   2   3   1 -0.65823779942512D+01 -0.73917608804314D+00
   3   2   3   1 -0.13164755988502D+02 -0.14783521760863D+01
   1   1   1   2 -0.90239809669986D+01  0.57380353004507D+01
   2   1   1   2 -0.65823779942512D+01  0.73917608804314D+00
   3   1   1   2 -0.65823779942512D+01  0.73917608804314D+00
   1   2   1   2  0.15946426625125D+02 -0.25082784692070D-16
   2   2   1   2  0.71938311912681D+01 -0.92933767816758D-17
   3   2   1   2  0.71938311912681D+01  0.36986854757613D-17
   1   1   2   2 -0.65823779942512D+01  0.73917608804314D+00
   2   1   2   2 -0.13164755988503D+02  0.14783521760863D+01
   3   1   2   2 -0.65823779942512D+01  0.73917608804314D+00
   1   2   2   2  0.71938311912681D+01 -0.22285439039113D-16
   2   2   2   2  0.14387662382536D+02  0.73973709515227D-17
   3   2   2   2  0.71938311912681D+01  0.36986854757613D-17
   1   1   3   2 -0.65823779942512D+01  0.73917608804314D+00
   2   1   3   2 -0.65823779942512D+01  0.73917608804314D+00
   3   1   3   2 -0.13164755988502D+02  0.14783521760863D+01
   1   2   3   2  0.71938311912681D+01 -0.61261625811424D-16
   2   2   3   2  0.71938311912681D+01 -0.92933767816758D-17
   3   2   3   2  0.14387662382536D+02 -0.12090722434633D-16
  
 2nd derivatives (non-stat.)  - # elements :          36
 qpt  5.00000000E-01  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.17460773933781D+02  0.00000000000000D+00
   2   1   1   1  0.71716227243014D+01  0.00000000000000D+00
   3   1   1   1  0.71716227243014D+01  0.00000000000000D+00
   1   2   1   1 -0.36151869809232D+01  0.15923192771435D-09
   2   2   1   1 -0.59483685119655D+01  0.15923192771435D-09
   3   2   1   1 -0.59483685119655D+01  0.15923192771435D-09
   1   1   2   1  0.71716227243014D+01  0.00000000000000D+00
   2   1   2   1  0.14343245448603D+02  0.00000000000000D+00
   3   1   2   1  0.71716227243014D+01  0.00000000000000D+00
   1   2   2   1 -0.59483685119655D+01  0.15923192771435D-09
   2   2   2   1 -0.11896737023931D+02  0.31846385542871D-09
   3   2   2   1 -0.59483685119655D+01  0.15923192771435D-09
   1   1   3   1  0.71716227243014D+01  0.00000000000000D+00
   2   1   3   1  0.71716227243014D+01  0.00000000000000D+00
   3   1   3   1  0.14343245448603D+02  0.00000000000000D+00
   1   2   3   1 -0.59483685119655D+01  0.15923192771435D-09
   2   2   3   1 -0.59483685119655D+01  0.15923192771435D-09
   3   2   3   1 -0.11896737023931D+02  0.31846385542871D-09
   1   1   1   2 -0.36151869809232D+01  0.15923192771435D-09
   2   1   1   2 -0.59483685119655D+01  0.15923192771435D-09
   3   1   1   2 -0.59483685119655D+01  0.15923192771435D-09
   1   2   1   2  0.17460773933781D+02  0.00000000000000D+00
   2   2   1   2  0.71716227243014D+01  0.00000000000000D+00
   3   2   1   2  0.71716227243014D+01  0.00000000000000D+00
   1   1   2   2 -0.59483685119655D+01  0.15923192771435D-09
   2   1   2   2 -0.11896737023931D+02  0.31846385542871D-09
   3   1   2   2 -0.59483685119655D+01  0.15923192771435D-09
   1   2   2   2  0.71716227243014D+01  0.00000000000000D+00
   2   2   2   2  0.14343245448603D+02  0.00000000000000D+00
   3   2   2   2  0.71716227243014D+01  0.00000000000000D+00
   1   1   3   2 -0.59483685119655D+01  0.15923192771435D-09
   2   1   3   2 -0.59483685119655D+01  0.15923192771435D-09
   3   1   3   2 -0.11896737023931D+02  0.31846385542871D-09
   1   2   3   2  0.71716227243014D+01  0.00000000000000D+00
   2   2   3   2  0.71716227243014D+01  0.00000000000000D+00
   3   2   3   2  0.14343245448603D+02  0.00000000000000D+00
  
 2nd derivatives (non-stat.)  - # elements :          36
 qpt  2.50000000E-01  2.50000000E-01  0.00000000E+00   1.0
   1   1   1   1  0.15859467435992D+02 -0.19884706125848D-17
   2   1   1   1  0.86984820002704D+01  0.18493858079863D-16
   3   1   1   1  0.71609854357212D+01  0.18493858079863D-16
   1   2   1   1 -0.73962456518337D+01 -0.73962456518337D+01
   2   2   1   1 -0.58874184395293D+01 -0.15088272123044D+01
   3   2   1   1 -0.58874184395293D+01 -0.15088272123044D+01
   1   1   2   1  0.86984820002704D+01 -0.10738281999370D-16
   2   1   2   1  0.15859467435992D+02  0.77555760804931D-17
   3   1   2   1  0.71609854357212D+01  0.18493858079863D-16
   1   2   2   1 -0.58874184395293D+01 -0.15088272123044D+01
   2   2   2   1 -0.73962456518337D+01 -0.73962456518337D+01
   3   2   2   1 -0.58874184395293D+01 -0.15088272123044D+01
   1   1   3   1  0.71609854357212D+01 -0.10738281999370D-16
   2   1   3   1  0.71609854357212D+01 -0.10738281999370D-16
   3   1   3   1  0.14321970871442D+02 -0.19884706125848D-17
   1   2   3   1 -0.58874184395293D+01 -0.15088272123044D+01
   2   2   3   1 -0.58874184395293D+01 -0.15088272123044D+01
   3   2   3   1 -0.11774836879059D+02 -0.30176544246088D+01
   1   1   1   2 -0.73962456518337D+01  0.73962456518337D+01
   2   1   1   2 -0.58874184395293D+01  0.15088272123044D+01
   3   1   1   2 -0.58874184395293D+01  0.15088272123044D+01
   1   2   1   2  0.15859467435992D+02 -0.19884706125848D-17
   2   2   1   2  0.86984820002704D+01  0.18493858079863D-16
   3   2   1   2  0.71609854357212D+01  0.18493858079863D-16
   1   1   2   2 -0.58874184395293D+01  0.15088272123044D+01
   2   1   2   2 -0.73962456518337D+01  0.73962456518337D+01
   3   1   2   2 -0.58874184395293D+01  0.15088272123044D+01
   1   2   2   2  0.86984820002704D+01 -0.10738281999370D-16
   2   2   2   2  0.15859467435992D+02  0.77555760804931D-17
   3   2   2   2  0.71609854357212D+01  0.18493858079863D-16
   1   1   3   2 -0.58874184395293D+01  0.15088272123044D+01
   2   1   3   2 -0.58874184395293D+01  0.15088272123044D+01
   3   1   3   2 -0.11774836879059D+02  0.30176544246088D+01
   1   2   3   2  0.71609854357212D+01 -0.10738281999370D-16
   2   2   3   2  0.71609854357212D+01 -0.10738281999370D-16
   3   2   3   2  0.14321970871442D+02 -0.19884706125848D-17
  
 2nd derivatives (non-stat.)  - # elements :          36
 qpt  5.00000000E-01  2.50000000E-01  0.00000000E+00   1.0
   1   1   1   1  0.17308518547303D+02  0.49675259813258D-17
   2   1   1   1  0.86436254346317D+01 -0.20746776935816D-17
   3   1   1   1  0.71061288700825D+01  0.27973456529573D-17
   1   2   1   1 -0.18075934904616D+01 -0.16582103513830D+01
   2   2   1   1 -0.52229339210255D+01 -0.76965112426123D+00
   3   2   1   1 -0.52229339210255D+01 -0.76965112426123D+00
   1   1   2   1  0.86436254346317D+01  0.11733378707776D-17
   2   1   2   1  0.15749754304714D+02  0.38296010328551D-16
   3   1   2   1  0.71061288700825D+01  0.41367530479724D-16
   1   2   2   1 -0.52229339210255D+01 -0.76965112426123D+00
   2   2   2   1 -0.59483685119655D+01 -0.59178934757474D+01
   3   2   2   1 -0.52229339210255D+01 -0.76965112426123D+00
   1   1   3   1  0.71061288700825D+01  0.12541392346035D-16
   2   1   3   1  0.71061288700825D+01  0.51111577172802D-16
   3   1   3   1  0.14212257740165D+02  0.44164876132681D-16
   1   2   3   1 -0.52229339210255D+01 -0.76965112426123D+00
   2   2   3   1 -0.52229339210255D+01 -0.76965112426123D+00
   3   2   3   1 -0.10445867842051D+02 -0.15393022485225D+01
   1   1   1   2 -0.18075934904616D+01  0.16582103513830D+01
   2   1   1   2 -0.52229339210255D+01  0.76965112426123D+00
   3   1   1   2 -0.52229339210255D+01  0.76965112426123D+00
   1   2   1   2  0.17308518547303D+02  0.49675259813258D-17
   2   2   1   2  0.86436254346317D+01 -0.20746776935816D-17
   3   2   1   2  0.71061288700825D+01  0.27973456529573D-17
   1   1   2   2 -0.52229339210255D+01  0.76965112426123D+00
   2   1   2   2 -0.59483685119655D+01  0.59178934757474D+01
   3   1   2   2 -0.52229339210255D+01  0.76965112426123D+00
   1   2   2   2  0.86436254346317D+01  0.11733378707776D-17
   2   2   2   2  0.15749754304714D+02  0.38296010328551D-16
   3   2   2   2  0.71061288700825D+01  0.41367530479724D-16
   1   1   3   2 -0.52229339210255D+01  0.76965112426123D+00
   2   1   3   2 -0.52229339210255D+01  0.76965112426123D+00
   3   1   3   2 -0.10445867842051D+02  0.15393022485225D+01
   1   2   3   2  0.71061288700825D+01  0.12541392346035D-16
   2   2   3   2  0.71061288700825D+01  0.51111577172802D-16
   3   2   3   2  0.14212257740165D+02  0.44164876132681D-16
  
 2nd derivatives (non-stat.)  - # elements :          36
 qpt -2.50000000E-01  2.50000000E-01  0.00000000E+00   1.0
   1   1   1   1  0.15836713493848D+02  0.00000000000000D+00
   2   1   1   1  0.71389746256294D+01 -0.58464280158467D-16
   3   1   1   1  0.71389746256294D+01 -0.58464280158467D-16
   1   2   1   1 -0.75761038271304D+01  0.42596831243644D+01
   2   2   1   1 -0.59178934757474D+01 -0.58378423129480D-15
   3   2   1   1 -0.59178934757474D+01 -0.58378423129480D-15
   1   1   2   1  0.71389746256294D+01  0.48720233465389D-16
   2   1   2   1  0.15836713493848D+02 -0.97440466930779D-17
   3   1   2   1  0.71389746256294D+01 -0.58464280158467D-16
   1   2   2   1 -0.59178934757474D+01  0.51181225014219D-15
   2   2   2   1 -0.75761038271304D+01 -0.42596831243644D+01
   3   2   2   1 -0.59178934757474D+01 -0.58378423129480D-15
   1   1   3   1  0.71389746256294D+01  0.48720233465389D-16
   2   1   3   1  0.71389746256294D+01  0.48720233465389D-16
   3   1   3   1  0.14277949251259D+02  0.10818064991678D-31
   1   2   3   1 -0.59178934757474D+01  0.35201325280769D-15
   2   2   3   1 -0.59178934757474D+01  0.30004500377794D-15
   3   2   3   1 -0.11835786951495D+02  0.82098588557019D-16
   1   1   1   2 -0.75761038271304D+01 -0.42596831243644D+01
   2   1   1   2 -0.59178934757474D+01  0.13969502144474D-15
   3   1   1   2 -0.59178934757474D+01  0.13969502144474D-15
   1   2   1   2  0.15836713493848D+02  0.00000000000000D+00
   2   2   1   2  0.71389746256294D+01 -0.58464280158467D-16
   3   2   1   2  0.71389746256294D+01 -0.58464280158467D-16
   1   1   2   2 -0.59178934757474D+01 -0.13280186886897D-14
   2   1   2   2 -0.75761038271304D+01  0.42596831243644D+01
   3   1   2   2 -0.59178934757474D+01  0.21166700259735D-15
   1   2   2   2  0.71389746256294D+01  0.48720233465389D-16
   2   2   2   2  0.15836713493848D+02 -0.97440466930779D-17
   3   2   2   2  0.71389746256294D+01 -0.58464280158467D-16
   1   1   3   2 -0.59178934757474D+01 -0.10894460369386D-14
   2   1   3   2 -0.59178934757474D+01 -0.82960479178988D-15
   3   1   3   2 -0.11835786951495D+02 -0.60485670330497D-15
   1   2   3   2  0.71389746256294D+01  0.48720233465389D-16
   2   2   3   2  0.71389746256294D+01  0.48720233465389D-16
   3   2   3   2  0.14277949251259D+02  0.10818064991678D-31
  
 2nd derivatives (non-stat.)  - # elements :          36
 qpt  5.00000000E-01  5.00000000E-01  0.00000000E+00   1.0
   1   1   1   1  0.17156958797430D+02  0.00000000000000D+00
   2   1   1   1  0.10115975963264D+02  0.00000000000000D+00
   3   1   1   1  0.70409828341657D+01  0.00000000000000D+00
   1   2   1   1 -0.35014379572525D-16  0.28746467203892D-25
   2   2   1   1 -0.44974993300855D+01 -0.90188336886765D-09
   3   2   1   1 -0.44974993300855D+01 -0.90188336886765D-09
   1   1   2   1  0.10115975963264D+02  0.00000000000000D+00
   2   1   2   1  0.17156958797430D+02  0.00000000000000D+00
   3   1   2   1  0.70409828341657D+01  0.00000000000000D+00
   1   2   2   1 -0.44974993300855D+01 -0.90188336886765D-09
   2   2   2   1 -0.35014379572525D-16  0.70546501088695D-25
   3   2   2   1 -0.44974993300855D+01 -0.90188336886765D-09
   1   1   3   1  0.70409828341657D+01  0.00000000000000D+00
   2   1   3   1  0.70409828341657D+01  0.00000000000000D+00
   3   1   3   1  0.14081965668331D+02  0.00000000000000D+00
   1   2   3   1 -0.44974993300855D+01 -0.90188336886765D-09
   2   2   3   1 -0.44974993300855D+01 -0.90188336886765D-09
   3   2   3   1 -0.89949986601709D+01 -0.18037667377353D-08
   1   1   1   2 -0.35014379572525D-16  0.14704978558535D-25
   2   1   1   2 -0.44974993300855D+01 -0.90188336886765D-09
   3   1   1   2 -0.44974993300855D+01 -0.90188336886765D-09
   1   2   1   2  0.17156958797430D+02  0.00000000000000D+00
   2   2   1   2  0.10115975963264D+02  0.00000000000000D+00
   3   2   1   2  0.70409828341657D+01  0.00000000000000D+00
   1   1   2   2 -0.44974993300855D+01 -0.90188336886765D-09
   2   1   2   2 -0.35014379572525D-16  0.18847712804130D-25
   3   1   2   2 -0.44974993300855D+01 -0.90188336886765D-09
   1   2   2   2  0.10115975963264D+02  0.00000000000000D+00
   2   2   2   2  0.17156958797430D+02  0.00000000000000D+00
   3   2   2   2  0.70409828341657D+01  0.00000000000000D+00
   1   1   3   2 -0.44974993300855D+01 -0.90188336886765D-09
   2   1   3   2 -0.44974993300855D+01 -0.90188336886765D-09
   3   1   3   2 -0.89949986601709D+01 -0.18037667377353D-08
   1   2   3   2  0.70409828341657D+01  0.00000000000000D+00
   2   2   3   2  0.70409828341657D+01  0.00000000000000D+00
   3   2   3   2  0.14081965668331D+02  0.00000000000000D+00
  
 2nd derivatives (non-stat.)  - # elements :          36
 qpt -2.50000000E-01  5.00000000E-01  2.50000000E-01   1.0
   1   1   1   1  0.15684062793620D+02  0.38976186772311D-16
   2   1   1   1  0.86107796790848D+01  0.48720233465389D-16
   3   1   1   1  0.70732831145355D+01  0.97440466930778D-17
   1   2   1   1 -0.43785912272249D+01  0.43785912272249D+01
   2   2   1   1 -0.43785912272249D+01 -0.13338020383420D-14
   3   2   1   1 -0.43785912272249D+01 -0.96168480964458D-15
   1   1   2   1  0.86107796790848D+01  0.29232140079233D-16
   2   1   2   1  0.17221559358170D+02  0.77952373544623D-16
   3   1   2   1  0.86107796790848D+01  0.29232140079234D-16
   1   2   2   1 -0.43785912272249D+01 -0.28556436276323D-15
   2   2   2   1 -0.11726089236654D-15 -0.16931143084792D-14
   3   2   2   1 -0.43785912272249D+01 -0.51942148339710D-15
   1   1   3   1  0.70732831145355D+01 -0.97440466930780D-17
   2   1   3   1  0.86107796790848D+01  0.48720233465389D-16
   3   1   3   1  0.15684062793620D+02  0.38976186772311D-16
   1   2   3   1 -0.43785912272249D+01 -0.88971282849197D-15
   2   2   3   1 -0.43785912272249D+01 -0.17778912481921D-14
   3   2   3   1 -0.43785912272249D+01 -0.43785912272249D+01
   1   1   1   2 -0.43785912272249D+01 -0.43785912272249D+01
   2   1   1   2 -0.43785912272249D+01  0.96168480964458D-15
   3   1   1   2 -0.43785912272249D+01  0.13338020383420D-14
   1   2   1   2  0.15684062793620D+02  0.38976186772311D-16
   2   2   1   2  0.86107796790848D+01  0.48720233465389D-16
   3   2   1   2  0.70732831145355D+01  0.97440466930778D-17
   1   1   2   2 -0.43785912272249D+01  0.72059122783256D-15
   2   1   2   2  0.10478235023164D-15  0.18250565016172D-14
   3   1   2   2 -0.43785912272249D+01  0.83995579982276D-15
   1   2   2   2  0.86107796790848D+01  0.29232140079233D-16
   2   2   2   2  0.17221559358170D+02  0.77952373544623D-16
   3   2   2   2  0.86107796790848D+01  0.29232140079234D-16
   1   1   3   2 -0.43785912272249D+01  0.96168480964458D-15
   2   1   3   2 -0.43785912272249D+01  0.96168480964458D-15
   3   1   3   2 -0.43785912272249D+01  0.43785912272249D+01
   1   2   3   2  0.70732831145355D+01 -0.97440466930780D-17
   2   2   3   2  0.86107796790848D+01  0.48720233465389D-16
   3   2   3   2  0.15684062793620D+02  0.38976186772311D-16
