
 **** DERIVATIVE DATABASE ****    
+DDB, Version number     10929

  Note : temporary (transfer) database                                                                                                                                                                                                                                   

     natom         5
      nkpt       512
    nsppol         1
      nsym        48
    ntypat         3
    occopt         1
     nband        20
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   dilatmx  0.10000000000000D+01
      ecut  0.60000000000000D+02
    ecutsm  0.00000000000000D+00
     intxc         0
      iscf         5
       ixc        23
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            0.18750000000000D+00 -0.62500000000000D-01 -0.62500000000000D-01
            0.31250000000000D+00 -0.62500000000000D-01 -0.62500000000000D-01
            0.43750000000000D+00 -0.62500000000000D-01 -0.62500000000000D-01
           -0.43750000000000D+00 -0.62500000000000D-01 -0.62500000000000D-01
           -0.31250000000000D+00 -0.62500000000000D-01 -0.62500000000000D-01
           -0.18750000000000D+00 -0.62500000000000D-01 -0.62500000000000D-01
           -0.62500000000000D-01 -0.62500000000000D-01 -0.62500000000000D-01
    kptnrm  0.10000000000000D+01
     ngfft        54   54   54
    nspden         1
   nspinor         1
       occ  0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01
     rprim  0.10000000000000D+01  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.10000000000000D+01  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.10000000000000D+01
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            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
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                   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
                  -1    0    0    0    1    0    0    0   -1
                   1    0    0    0   -1    0    0    0    1
                  -1    0    0    0   -1    0    0    0    1
                   1    0    0    0    1    0    0    0   -1
                   1    0    0    0   -1    0    0    0   -1
                  -1    0    0    0    1    0    0    0    1
                   0    1    0    1    0    0    0    0    1
                   0   -1    0   -1    0    0    0    0   -1
                   0   -1    0    1    0    0    0    0   -1
                   0    1    0   -1    0    0    0    0    1
                   0   -1    0   -1    0    0    0    0    1
                   0    1    0    1    0    0    0    0   -1
                   0    1    0   -1    0    0    0    0   -1
                   0   -1    0    1    0    0    0    0    1
                   0    0    1    1    0    0    0    1    0
                   0    0   -1   -1    0    0    0   -1    0
                   0    0   -1    1    0    0    0   -1    0
                   0    0    1   -1    0    0    0    1    0
                   0    0   -1   -1    0    0    0    1    0
                   0    0    1    1    0    0    0   -1    0
                   0    0    1   -1    0    0    0   -1    0
                   0    0   -1    1    0    0    0    1    0
                   1    0    0    0    0    1    0    1    0
                  -1    0    0    0    0   -1    0   -1    0
                  -1    0    0    0    0    1    0   -1    0
                   1    0    0    0    0   -1    0    1    0
                  -1    0    0    0    0   -1    0    1    0
                   1    0    0    0    0    1    0   -1    0
                   1    0    0    0    0   -1    0   -1    0
                  -1    0    0    0    0    1    0    1    0
                   0    1    0    0    0    1    1    0    0
                   0   -1    0    0    0   -1   -1    0    0
                   0   -1    0    0    0    1   -1    0    0
                   0    1    0    0    0   -1    1    0    0
                   0   -1    0    0    0   -1    1    0    0
                   0    1    0    0    0    1   -1    0    0
                   0    1    0    0    0   -1   -1    0    0
                   0   -1    0    0    0    1    1    0    0
                   0    0    1    0    1    0    1    0    0
                   0    0   -1    0   -1    0   -1    0    0
                   0    0   -1    0    1    0   -1    0    0
                   0    0    1    0   -1    0    1    0    0
                   0    0   -1    0   -1    0    1    0    0
                   0    0    1    0    1    0   -1    0    0
                   0    0    1    0   -1    0   -1    0    0
                   0    0   -1    0    1    0    1    0    0
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            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
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            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
    tolwfr  0.10000000000000D+01
   tphysel  0.00000000000000D+00
    tsmear  0.40000000000000D-01
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            0.19531250000000D-02  0.19531250000000D-02
      xred  0.00000000000000D+00  0.00000000000000D+00  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  0.50000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.00000000000000D+00
     znucl  0.56000000000000D+02  0.22000000000000D+02  0.80000000000000D+01
      zion  0.10000000000000D+02  0.12000000000000D+02  0.60000000000000D+01
 
  Description of the potentials (KB energies)
  vrsio8 (for pseudopotentials)= 10929
  dimekb =  4       lmnmax=  4       usepaw=  0
  Atom type=    1   pspso=  0   nekb=   3
  iln lpsang iproj  ekb(:)
     1     0     1    -1.0250000E+00  0.0000000E+00  0.0000000E+00
     2     1     1     0.0000000E+00 -8.1202011E-01  0.0000000E+00
     3     2     1     0.0000000E+00  0.0000000E+00 -5.5122880E+00
  Atom type=    2   pspso=  0   nekb=   3
  iln lpsang iproj  ekb(:)
     1     0     1    -5.2278997E+00  0.0000000E+00  0.0000000E+00
     2     1     1     0.0000000E+00 -6.9113425E+00  0.0000000E+00
     3     2     1     0.0000000E+00  0.0000000E+00 -8.6397723E+00
  Atom type=    3   pspso=  0   nekb=   1
  iln lpsang iproj  ekb(:)
     1     1     1    -3.6419852E+00
 
 **** Database of total energy derivatives ****
 Number of data blocks=    1

 2rd derivatives (non-stat.)  - # elements :     225
 qpt  5.00000000E-01  5.00000000E-01  5.00000000E-01   1.0
   1   1   1   1  0.52356560551959D+01  0.00000000000000D+00
   1   1   2   1  0.73369914773074D-10 -0.35699345387532D-14
   1   1   3   1  0.73371186546025D-10 -0.24806106399002D-14
   1   1   1   2  0.11440265575007D-13 -0.26279082532592D-08
   1   1   2   2 -0.76954384694251D-11 -0.79387471011757D-06
   1   1   3   2 -0.75769447072535D-11 -0.79387470409388D-06
   1   1   1   3  0.22537409087858D-08 -0.11137164371996D-13
   1   1   2   3  0.18351422733773D-10  0.22259683127311D-13
   1   1   3   3 -0.28046008825075D-10  0.15592416834867D-13
   1   1   1   4 -0.44718003130216D-10 -0.11574182309096D-13
   1   1   2   4  0.38158413713837D-05 -0.28448835769449D-10
   1   1   3   4 -0.13898089140297D+00 -0.79617555176737D-12
   1   1   1   5 -0.44716750738390D-10 -0.11199105493318D-13
   1   1   2   5 -0.13898089140338D+00 -0.79697785377520D-12
   1   1   3   5  0.38158413740839D-05 -0.28448557653873D-10
   2   1   1   1  0.73369914773074D-10  0.35699345387532D-14
   2   1   2   1  0.52356560551958D+01  0.00000000000000D+00
   2   1   3   1 -0.23515180272607D-14  0.00000000000000D+00
   2   1   1   2  0.19473017395693D-12  0.58877737458623D-09
   2   1   2   2 -0.88996199737779D-16 -0.64363517288651D-15
   2   1   3   2 -0.95657131831662D-14  0.13011810372809D-15
   2   1   1   3 -0.80574567274696D-10 -0.17754280889104D-13
   2   1   2   3 -0.16665945238158D-10  0.55482570589220D-13
   2   1   3   3 -0.13898089140297D+00 -0.79617555176737D-12
   2   1   1   4 -0.61611129901022D-15  0.00000000000000D+00
   2   1   2   4 -0.12803654910633D-14  0.00000000000000D+00
   2   1   3   4  0.44953779675540D-15  0.00000000000000D+00
   2   1   1   5 -0.13898089140338D+00 -0.79697785377520D-12
   2   1   2   5 -0.11939114361721D-15  0.00000000000000D+00
   2   1   3   5 -0.12334179446570D-14  0.00000000000000D+00
   3   1   1   1  0.73371186546025D-10  0.24806106399002D-14
   3   1   2   1 -0.23515180272607D-14  0.00000000000000D+00
   3   1   3   1  0.52356560551963D+01  0.00000000000000D+00
   3   1   1   2  0.17541174167548D-12  0.58878496517306D-09
   3   1   2   2 -0.95657131831662D-14  0.13011810372809D-15
   3   1   3   2 -0.88995657879321D-16 -0.72930690963777D-15
   3   1   1   3 -0.80575616157614D-10 -0.16343759285756D-13
   3   1   2   3 -0.13899025625813D+00  0.21038459227444D-12
   3   1   3   3 -0.37586513335250D-14  0.00000000000000D+00
   3   1   1   4 -0.13899025625813D+00  0.21038459227444D-12
   3   1   2   4  0.44953779675540D-15  0.00000000000000D+00
   3   1   3   4 -0.11952573934457D-15  0.00000000000000D+00
   3   1   1   5  0.11555291019187D-15  0.00000000000000D+00
   3   1   2   5 -0.12334179446570D-14  0.00000000000000D+00
   3   1   3   5  0.38550531249468D-15  0.00000000000000D+00
   1   2   1   1  0.28495038196126D-14 -0.67619052777814D-10
   1   2   2   1  0.19473017395693D-12 -0.58877737458623D-09
   1   2   3   1  0.17541174167548D-12 -0.58878496517306D-09
   1   2   1   2  0.16197328484404D+02  0.00000000000000D+00
   1   2   2   2 -0.10005958781305D-08 -0.91105849574651D-14
   1   2   3   2 -0.10005949382286D-08 -0.13054934834536D-13
   1   2   1   3  0.53341037015741D-14  0.46585691435510D-08
   1   2   2   3  0.63483832266870D-14 -0.71082892882437D-10
   1   2   3   3 -0.26384629028832D-12  0.35331031689593D-08
   1   2   1   4 -0.38702980938220D-12  0.23190217478255D-08
   1   2   2   4  0.13546345767113D-13 -0.20694259981381D-07
   1   2   3   4  0.90888441744864D-14 -0.13828275311871D-08
   1   2   1   5 -0.38706259147414D-12  0.23190098005669D-08
   1   2   2   5  0.10196546208994D-13 -0.13828266132861D-08
   1   2   3   5  0.25768319141983D-13 -0.20694264929931D-07
   2   2   1   1 -0.76954384694251D-11  0.79387471011757D-06
   2   2   2   1 -0.88996199737779D-16  0.64363517288651D-15
   2   2   3   1 -0.95657131831662D-14 -0.13011810372809D-15
   2   2   1   2 -0.10005958781305D-08  0.91105849574651D-14
   2   2   2   2  0.16197328484405D+02  0.00000000000000D+00
   2   2   3   2 -0.31577060595824D-14  0.00000000000000D+00
   2   2   1   3  0.80087754977013D-13 -0.43032199795588D-07
   2   2   2   3 -0.14118668890459D-12  0.41342174794880D-10
   2   2   3   3  0.00000000000000D+00 -0.51839531860105D-15
   2   2   1   4 -0.23822320518160D-17 -0.31274065082505D-15
   2   2   2   4 -0.11922938052719D-14 -0.14075932591480D-13
   2   2   3   4  0.51562077727204D-17  0.43132972160513D-15
   2   2   1   5  0.00000000000000D+00 -0.40413815335869D-15
   2   2   2   5  0.68738421328183D-14  0.48956430045642D-14
   2   2   3   5  0.10666484179631D-17  0.21775684696469D-14
   3   2   1   1 -0.75769447072535D-11  0.79387470409388D-06
   3   2   2   1 -0.95657131831662D-14 -0.13011810372809D-15
   3   2   3   1 -0.88995657879321D-16  0.72930690963777D-15
   3   2   1   2 -0.10005949382286D-08  0.13054934834536D-13
   3   2   2   2 -0.31577060595824D-14  0.00000000000000D+00
   3   2   3   2  0.16197328484403D+02  0.00000000000000D+00
   3   2   1   3  0.38749535585276D-13 -0.43032196522907D-07
   3   2   2   3 -0.34227076273327D-14 -0.27720202134473D-11
   3   2   3   3  0.77411812091232D-14  0.26351676260025D-14
   3   2   1   4  0.00000000000000D+00 -0.31599645180397D-15
   3   2   2   4  0.51562077727204D-17  0.43132972160513D-15
   3   2   3   4  0.52832666259271D-14  0.10316550462376D-14
   3   2   1   5 -0.23822331568775D-17 -0.25398410419197D-15
   3   2   2   5  0.10666484179631D-17  0.21775684696469D-14
   3   2   3   5  0.11586786815489D-14 -0.13980525646793D-13
   1   3   1   1  0.37266521664797D-05  0.28308381590517D-10
   1   3   2   1 -0.80574567274696D-10  0.17754280889104D-13
   1   3   3   1 -0.80575616157614D-10  0.16343759285756D-13
   1   3   1   2  0.26826064428239D-13  0.32820718585218D-07
   1   3   2   2  0.80087754977013D-13  0.43032199795588D-07
   1   3   3   2  0.38749535585276D-13  0.43032196522907D-07
   1   3   1   3  0.93116146753919D+01  0.00000000000000D+00
   1   3   2   3 -0.17827397920537D-10 -0.31038570305220D-14
   1   3   3   3  0.18694697120083D-09  0.65280470544761D-14
   1   3   1   4  0.32505327332697D-09  0.22688681270590D-14
   1   3   2   4  0.48533968830530D+01  0.42150728210860D-15
   1   3   3   4 -0.46357283573716D-08 -0.11764653741988D-13
   1   3   1   5  0.32505270764554D-09  0.34589497217692D-14
   1   3   2   5 -0.46357281800868D-08 -0.11704095062371D-13
   1   3   3   5  0.48533968830528D+01  0.47250792655018D-16
   2   3   1   1 -0.28046213373878D-10 -0.17752246758597D-13
   2   3   2   1 -0.16665945238158D-10 -0.55482570589220D-13
   2   3   3   1 -0.13899025625813D+00 -0.21038459227444D-12
   2   3   1   2 -0.26305512416804D-12 -0.35331040214275D-08
   2   3   2   2 -0.14118668890459D-12 -0.41342174794880D-10
   2   3   3   2 -0.34227076273327D-14  0.27720202134473D-11
   2   3   1   3  0.18694852902745D-09 -0.83880334417656D-14
   2   3   2   3  0.36725541783503D+01  0.00000000000000D+00
   2   3   3   3  0.63523964285287D-11 -0.56903804363929D-14
   2   3   1   4  0.24497905129528D+01 -0.99281716862732D-11
   2   3   2   4 -0.30699381784012D-10  0.94163189152103D-14
   2   3   3   4 -0.31458555948615D-10  0.10836544555112D-14
   2   3   1   5  0.10015394436493D-10 -0.23572449167466D-14
   2   3   2   5 -0.33026557189877D-10 -0.46963238418576D-14
   2   3   3   5 -0.15617166253384D-10  0.16681536997078D-14
   3   3   1   1 -0.28046008825075D-10 -0.15592416834867D-13
   3   3   2   1 -0.13898089140297D+00  0.79617555176737D-12
   3   3   3   1 -0.37586513335250D-14  0.00000000000000D+00
   3   3   1   2 -0.26384629028832D-12 -0.35331031689593D-08
   3   3   2   2  0.00000000000000D+00  0.51839531860105D-15
   3   3   3   2  0.77411812091232D-14 -0.26351676260025D-14
   3   3   1   3  0.18694697120083D-09 -0.65280470544761D-14
   3   3   2   3  0.63523964285287D-11  0.56903804363929D-14
   3   3   3   3  0.36725541783499D+01  0.00000000000000D+00
   3   3   1   4 -0.69331746115120D-16  0.00000000000000D+00
   3   3   2   4  0.74005076679420D-15  0.00000000000000D+00
   3   3   3   4 -0.23130318749681D-15  0.00000000000000D+00
   3   3   1   5  0.24497905129528D+01  0.99281716862732D-11
   3   3   2   5 -0.26972267805324D-15  0.00000000000000D+00
   3   3   3   5  0.71715443606742D-16  0.00000000000000D+00
   1   4   1   1 -0.44718003130216D-10  0.11574182309096D-13
   1   4   2   1 -0.61611129901022D-15  0.00000000000000D+00
   1   4   3   1 -0.13899025625813D+00 -0.21038459227444D-12
   1   4   1   2 -0.38702980938220D-12 -0.23190217478255D-08
   1   4   2   2 -0.23822320518160D-17  0.31274065082505D-15
   1   4   3   2  0.00000000000000D+00  0.31599645180397D-15
   1   4   1   3  0.32505327332697D-09 -0.22688681270590D-14
   1   4   2   3  0.24497905129528D+01  0.99281716862732D-11
   1   4   3   3 -0.69331746115120D-16  0.00000000000000D+00
   1   4   1   4  0.36725541783499D+01  0.00000000000000D+00
   1   4   2   4 -0.21339139893861D-15  0.00000000000000D+00
   1   4   3   4 -0.19832294407848D-15  0.00000000000000D+00
   1   4   1   5 -0.25724853666730D-14  0.00000000000000D+00
   1   4   2   5 -0.15771344247776D-15  0.00000000000000D+00
   1   4   3   5 -0.13575834798123D-15  0.00000000000000D+00
   2   4   1   1  0.38158413713837D-05  0.28448835769449D-10
   2   4   2   1 -0.12803654910633D-14  0.00000000000000D+00
   2   4   3   1  0.44953779675540D-15  0.00000000000000D+00
   2   4   1   2  0.13546345767113D-13  0.20694259981381D-07
   2   4   2   2 -0.11922938052719D-14  0.14075932591480D-13
   2   4   3   2  0.51562077727204D-17 -0.43132972160513D-15
   2   4   1   3  0.48533968830530D+01 -0.42150728210860D-15
   2   4   2   3 -0.30699381784012D-10 -0.94163189152103D-14
   2   4   3   3  0.74005076679420D-15  0.00000000000000D+00
   2   4   1   4 -0.21339139893861D-15  0.00000000000000D+00
   2   4   2   4  0.93116146753941D+01  0.00000000000000D+00
   2   4   3   4  0.36514197253947D-16  0.00000000000000D+00
   2   4   1   5 -0.15771344247776D-15  0.00000000000000D+00
   2   4   2   5 -0.13817577603694D-14  0.00000000000000D+00
   2   4   3   5  0.48533968830528D+01  0.47250792655018D-16
   3   4   1   1 -0.13898089140297D+00  0.79617555176737D-12
   3   4   2   1  0.44953779675540D-15  0.00000000000000D+00
   3   4   3   1 -0.11952573934457D-15  0.00000000000000D+00
   3   4   1   2  0.90888441744864D-14  0.13828275311871D-08
   3   4   2   2  0.51562077727204D-17 -0.43132972160513D-15
   3   4   3   2  0.52832666259271D-14 -0.10316550462376D-14
   3   4   1   3 -0.46357283573716D-08  0.11764653741988D-13
   3   4   2   3 -0.31458555948615D-10 -0.10836544555112D-14
   3   4   3   3 -0.23130318749681D-15  0.00000000000000D+00
   3   4   1   4 -0.19832294407848D-15  0.00000000000000D+00
   3   4   2   4  0.36514197253947D-16  0.00000000000000D+00
   3   4   3   4  0.36725541783494D+01  0.00000000000000D+00
   3   4   1   5 -0.13575834798123D-15  0.00000000000000D+00
   3   4   2   5  0.24497905129528D+01  0.99281716862732D-11
   3   4   3   5  0.22551908001150D-14  0.00000000000000D+00
   1   5   1   1 -0.44716750738390D-10  0.11199105493318D-13
   1   5   2   1 -0.13898089140338D+00  0.79697785377520D-12
   1   5   3   1  0.11555291019187D-15  0.00000000000000D+00
   1   5   1   2 -0.38706259147414D-12 -0.23190098005669D-08
   1   5   2   2  0.00000000000000D+00  0.40413815335869D-15
   1   5   3   2 -0.23822331568775D-17  0.25398410419197D-15
   1   5   1   3  0.32505270764554D-09 -0.34589497217692D-14
   1   5   2   3  0.10015394436493D-10  0.23572449167466D-14
   1   5   3   3  0.24497905129528D+01 -0.99281716862732D-11
   1   5   1   4 -0.25724853666730D-14  0.00000000000000D+00
   1   5   2   4 -0.15771344247776D-15  0.00000000000000D+00
   1   5   3   4 -0.13575834798123D-15  0.00000000000000D+00
   1   5   1   5  0.36725541783503D+01  0.00000000000000D+00
   1   5   2   5 -0.22223636090614D-15  0.00000000000000D+00
   1   5   3   5 -0.18833126304063D-15  0.00000000000000D+00
   2   5   1   1 -0.13898089140338D+00  0.79697785377520D-12
   2   5   2   1 -0.11939114361721D-15  0.00000000000000D+00
   2   5   3   1 -0.12334179446570D-14  0.00000000000000D+00
   2   5   1   2  0.10196546208994D-13  0.13828266132861D-08
   2   5   2   2  0.68738421328183D-14 -0.48956430045642D-14
   2   5   3   2  0.10666484179631D-17 -0.21775684696469D-14
   2   5   1   3 -0.46357281800868D-08  0.11704095062371D-13
   2   5   2   3 -0.33026557189877D-10  0.46963238418576D-14
   2   5   3   3 -0.26972267805324D-15  0.00000000000000D+00
   2   5   1   4 -0.15771344247776D-15  0.00000000000000D+00
   2   5   2   4 -0.13817577603694D-14  0.00000000000000D+00
   2   5   3   4  0.24497905129528D+01 -0.99281716862732D-11
   2   5   1   5 -0.22223636090614D-15  0.00000000000000D+00
   2   5   2   5  0.36725541783508D+01  0.00000000000000D+00
   2   5   3   5 -0.57274630130948D-15  0.00000000000000D+00
   3   5   1   1  0.38158413740839D-05  0.28448557653873D-10
   3   5   2   1 -0.12334179446570D-14  0.00000000000000D+00
   3   5   3   1  0.38550531249468D-15  0.00000000000000D+00
   3   5   1   2  0.25768319141983D-13  0.20694264929931D-07
   3   5   2   2  0.10666484179631D-17 -0.21775684696469D-14
   3   5   3   2  0.11586786815489D-14  0.13980525646793D-13
   3   5   1   3  0.48533968830528D+01 -0.47250792655018D-16
   3   5   2   3 -0.15617166253384D-10 -0.16681536997078D-14
   3   5   3   3  0.71715443606742D-16  0.00000000000000D+00
   3   5   1   4 -0.13575834798123D-15  0.00000000000000D+00
   3   5   2   4  0.48533968830528D+01 -0.47250792655018D-16
   3   5   3   4  0.22551908001150D-14  0.00000000000000D+00
   3   5   1   5 -0.18833126304063D-15  0.00000000000000D+00
   3   5   2   5 -0.57274630130948D-15  0.00000000000000D+00
   3   5   3   5  0.93116146753919D+01  0.00000000000000D+00
