
 **** 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  2.50000000E-01  2.50000000E-01  0.00000000E+00   1.0
   1   1   1   1  0.53925453262804D+01  0.11251277537698D-16
   1   1   2   1  0.56163316048347D+00 -0.19143445130651D-12
   1   1   3   1 -0.13856851108976D-07 -0.83634910767557D-13
   1   1   1   2  0.40302882383070D-12 -0.21725772358782D+00
   1   1   2   2  0.55101850804279D-12 -0.40312914830861D+01
   1   1   3   2 -0.30902758363385D-12 -0.38148256718588D-09
   1   1   1   3 -0.13006962816130D+01  0.13006962816105D+01
   1   1   2   3 -0.33588617437777D+00  0.33588617437774D+00
   1   1   3   3  0.11724132993959D-11 -0.11840159705483D-11
   1   1   1   4 -0.46636278902119D+00  0.46636278902102D+00
   1   1   2   4 -0.94409715034509D+00  0.94409715034488D+00
   1   1   3   4  0.43979593007011D-14  0.35434042246714D-14
   1   1   1   5 -0.26672506259307D-12  0.57308708401131D+00
   1   1   2   5 -0.53126024580507D-13  0.55476579351844D+00
   1   1   3   5  0.43877898197979D-12  0.53759515486035D-09
   2   1   1   1  0.56163316048347D+00  0.19143445130651D-12
   2   1   2   1  0.53925453262806D+01  0.12173787074557D-16
   2   1   3   1 -0.13856900190102D-07 -0.99577438415623D-13
   2   1   1   2 -0.74586204677114D-13 -0.40312986286661D+01
   2   1   2   2  0.40301867585173D-12 -0.21725772358781D+00
   2   1   3   2 -0.40811982621832D-12 -0.38149244656597D-09
   2   1   1   3 -0.94409930288141D+00  0.94409930288047D+00
   2   1   2   3 -0.46636117919309D+00  0.46636117919316D+00
   2   1   3   3 -0.29020258270351D-11  0.31255190308477D-11
   2   1   1   4 -0.33588617437776D+00  0.33588617437773D+00
   2   1   2   4 -0.13006962816130D+01  0.13006962816105D+01
   2   1   3   4  0.52424180135938D-15 -0.66345537878709D-15
   2   1   1   5 -0.66241922249904D-12  0.55476642837635D+00
   2   1   2   5 -0.26635119138131D-12  0.57308708401131D+00
   2   1   3   5  0.48947360208584D-12  0.53761361187967D-09
   3   1   1   1 -0.27210906628382D-14  0.26487385267843D-14
   3   1   2   1 -0.13856900190102D-07  0.99577444065431D-13
   3   1   3   1  0.35711136200804D+01  0.73884228679493D-18
   3   1   1   2 -0.47606082744475D-14  0.91355600291027D-14
   3   1   2   2  0.11410344572251D-12 -0.29757421503703D-07
   3   1   3   2  0.39937548327647D-11  0.10258255621100D+01
   3   1   1   3  0.91521896322736D-16 -0.17228550084482D-15
   3   1   2   3 -0.54943961377072D-14 -0.11816451688934D-14
   3   1   3   3 -0.21249970023097D+00  0.21249970023101D+00
   3   1   1   4  0.44040329092614D-08 -0.44040987913583D-08
   3   1   2   4  0.30615861616336D-08 -0.30614638250153D-08
   3   1   3   4 -0.21250041287239D+00  0.21250041287265D+00
   3   1   1   5 -0.11068936686089D-14 -0.47876567890419D-14
   3   1   2   5 -0.26589732198543D-13 -0.35210023708701D-08
   3   1   3   5 -0.10120665903750D-10  0.37802181671742D+00
   1   2   1   1 -0.77388471077481D-12  0.21725575661619D+00
   1   2   2   1 -0.74586204677114D-13  0.40312986286661D+01
   1   2   3   1  0.15940956197156D-12  0.29757421580142D-07
   1   2   1   2  0.11390215978465D+02  0.16201839654285D-16
   1   2   2   2  0.36647685745512D+01 -0.31853222470310D-13
   1   2   3   2  0.61238194099157D-09  0.74335563100318D-12
   1   2   1   3 -0.15137778362331D+01 -0.15137778362341D+01
   1   2   2   3 -0.79374191541953D+00 -0.79374191541964D+00
   1   2   3   3  0.32276625854735D-11  0.35192696866349D-11
   1   2   1   4 -0.14287672728347D+01 -0.14287672728345D+01
   1   2   2   4 -0.27321830556848D+01 -0.27321830556846D+01
   1   2   3   4  0.14033905584609D-14 -0.14544549475504D-13
   1   2   1   5 -0.25812042312511D+01 -0.19538794001459D-13
   1   2   2   5 -0.85934238073715D+00 -0.79319341833042D-13
   1   2   3   5 -0.31007103467184D-07  0.16391824139321D-12
   2   2   1   1  0.55101850804279D-12  0.40312914830861D+01
   2   2   2   1 -0.77389485875378D-12  0.21725575661619D+00
   2   2   3   1  0.11410344572251D-12  0.29757421503703D-07
   2   2   1   2  0.36647685745512D+01  0.31853207205543D-13
   2   2   2   2  0.11390215978466D+02  0.17530253387362D-16
   2   2   3   2  0.61242881657593D-09  0.75747622442520D-12
   2   2   1   3 -0.27321816988404D+01 -0.27321816988422D+01
   2   2   2   3 -0.14287651380707D+01 -0.14287651380704D+01
   2   2   3   3 -0.53248458233141D-11 -0.53880386215812D-11
   2   2   1   4 -0.79374191541955D+00 -0.79374191541966D+00
   2   2   2   4 -0.15137778362331D+01 -0.15137778362341D+01
   2   2   3   4 -0.13545753412915D-14 -0.24047879772717D-14
   2   2   1   5 -0.85934397391422D+00  0.13314614647767D-13
   2   2   2   5 -0.25812042312511D+01 -0.19540042596623D-13
   2   2   3   5 -0.31007092211593D-07  0.11028112106186D-12
   3   2   1   1  0.33373704369923D-14 -0.75483980811430D-14
   3   2   2   1 -0.40811982621832D-12  0.38149244656597D-09
   3   2   3   1  0.10681908236427D-12 -0.10258246900728D+01
   3   2   1   2 -0.21616508508074D-13  0.86505710035371D-14
   3   2   2   2  0.61242881657593D-09 -0.75747621628948D-12
   3   2   3   2  0.68988080193776D-01  0.10639328929847D-17
   3   2   1   3 -0.25012820352029D-13  0.26269206571965D-14
   3   2   2   3 -0.10926915337342D-14  0.30407699781301D-14
   3   2   3   3 -0.15051064297960D+00 -0.15051064298211D+00
   3   2   1   4  0.14022873538236D-09  0.13989511261278D-09
   3   2   2   4 -0.11365021034685D-09 -0.11410702461958D-09
   3   2   3   4 -0.15052113842319D+00 -0.15052113842345D+00
   3   2   1   5  0.30008973799779D-14 -0.59869207377117D-14
   3   2   2   5  0.54524600816191D-10 -0.15905071531075D-12
   3   2   3   5  0.26924664241662D+01  0.23868993513328D-12
   1   3   1   1 -0.13006952132641D+01 -0.13006952132643D+01
   1   3   2   1 -0.94409930288141D+00 -0.94409930288047D+00
   1   3   3   1  0.30615692198787D-08  0.30614949729026D-08
   1   3   1   2 -0.15137813139287D+01  0.15137813139287D+01
   1   3   2   2 -0.27321816988404D+01  0.27321816988422D+01
   1   3   3   2 -0.11377384158550D-09  0.11423237226185D-09
   1   3   1   3  0.99490433497504D+01 -0.27174562654011D-16
   1   3   2   3  0.88333464919133D+00  0.24741777506670D-13
   1   3   3   3 -0.30232320813253D-10 -0.36081747992693D-13
   1   3   1   4 -0.58854174229104D+00  0.38923233456533D-12
   1   3   2   4  0.49058803679031D+01  0.78076928158845D-12
   1   3   3   4  0.32672709753581D-14  0.15198880630474D-14
   1   3   1   5 -0.70887423404355D+00  0.70887423404368D+00
   1   3   2   5  0.52400432476420D+00 -0.52400432476310D+00
   1   3   3   5  0.54561543918112D-09 -0.54563787694603D-09
   2   3   1   1 -0.33588860254095D+00 -0.33588860254116D+00
   2   3   2   1 -0.46636117919309D+00 -0.46636117919316D+00
   2   3   3   1  0.44040620394209D-08  0.44041037326270D-08
   2   3   1   2 -0.79374384539262D+00  0.79374384539276D+00
   2   3   2   2 -0.14287651380707D+01  0.14287651380704D+01
   2   3   3   2  0.14025610487192D-09 -0.13992396721052D-09
   2   3   1   3  0.88333581388796D+00 -0.53938781680099D-12
   2   3   2   3  0.42489307244869D+01 -0.18296757205865D-15
   2   3   3   3 -0.60239540691028D-11  0.33430759937301D-14
   2   3   1   4  0.17327409724827D+01  0.64295647357783D-13
   2   3   2   4 -0.58854320160048D+00 -0.54086165555393D-13
   2   3   3   4  0.14282908347094D-14 -0.72382992378093D-16
   2   3   1   5  0.25086654046319D+00 -0.25086654046319D+00
   2   3   2   5  0.45435664324517D+00 -0.45435664324523D+00
   2   3   3   5 -0.61073383121416D-08  0.61074345039969D-08
   3   3   1   1  0.25423221139465D-14  0.28145028012512D-14
   3   3   2   1 -0.29020258270351D-11 -0.31255190308477D-11
   3   3   3   1 -0.21250041287236D+00 -0.21250041287269D+00
   3   3   1   2  0.22185251459909D-13 -0.37556239418419D-14
   3   3   2   2 -0.53248458233141D-11  0.53880386215812D-11
   3   3   3   2 -0.15052113842324D+00  0.15052113842350D+00
   3   3   1   3 -0.14219298452566D-14 -0.43925147004569D-14
   3   3   2   3  0.19437704325589D-14  0.39218259414072D-14
   3   3   3   3  0.37431949538909D+01 -0.15585912961467D-15
   3   3   1   4 -0.17792239146554D-11 -0.10019679273084D-13
   3   3   2   4 -0.31058253966580D-10  0.74010989190266D-13
   3   3   3   4  0.15683034714384D+00 -0.59368906290772D-13
   3   3   1   5 -0.26235142780246D-14  0.51327978570409D-14
   3   3   2   5 -0.44917668375725D-12  0.41322881557273D-12
   3   3   3   5 -0.12988313173644D+01  0.12988313173641D+01
   1   4   1   1 -0.46636278902119D+00 -0.46636278902102D+00
   1   4   2   1 -0.33588860254094D+00 -0.33588860254116D+00
   1   4   3   1  0.44040329092614D-08  0.44040987913583D-08
   1   4   1   2 -0.14287672728347D+01  0.14287672728345D+01
   1   4   2   2 -0.79374384539263D+00  0.79374384539277D+00
   1   4   3   2  0.14022873538236D-09 -0.13989511261278D-09
   1   4   1   3 -0.58854174229104D+00 -0.38923233456533D-12
   1   4   2   3  0.17327409724827D+01 -0.64295647357783D-13
   1   4   3   3 -0.17792239146554D-11  0.10019679273084D-13
   1   4   1   4  0.42489307244864D+01 -0.18329967549192D-15
   1   4   2   4  0.88333581388796D+00 -0.53938781680099D-12
   1   4   3   4 -0.37630114568769D-15 -0.13572134082108D-15
   1   4   1   5  0.45435465654824D+00 -0.45435465654791D+00
   1   4   2   5  0.25086654046318D+00 -0.25086654046318D+00
   1   4   3   5 -0.61073420824446D-08  0.61074044752423D-08
   2   4   1   1 -0.94409715034509D+00 -0.94409715034488D+00
   2   4   2   1 -0.13006952132640D+01 -0.13006952132643D+01
   2   4   3   1  0.30615861616336D-08  0.30614638250153D-08
   2   4   1   2 -0.27321830556848D+01  0.27321830556846D+01
   2   4   2   2 -0.15137813139287D+01  0.15137813139287D+01
   2   4   3   2 -0.11365021034685D-09  0.11410702461958D-09
   2   4   1   3  0.49058803679031D+01 -0.78076928158845D-12
   2   4   2   3 -0.58854320160048D+00  0.54086165555393D-13
   2   4   3   3 -0.31058253966580D-10 -0.74010989190266D-13
   2   4   1   4  0.88333464919133D+00  0.24741777506670D-13
   2   4   2   4  0.99490433497531D+01 -0.26842459220742D-16
   2   4   3   4  0.26438547380876D-14  0.97679892061506D-18
   2   4   1   5  0.52400214389692D+00 -0.52400214389692D+00
   2   4   2   5 -0.70887423404355D+00  0.70887423404368D+00
   2   4   3   5  0.54565427362393D-09 -0.54567406508567D-09
   3   4   1   1  0.43979593007011D-14 -0.35434042246714D-14
   3   4   2   1  0.52424180135938D-15  0.66345537878709D-15
   3   4   3   1 -0.21250041287239D+00 -0.21250041287265D+00
   3   4   1   2  0.14033905584609D-14  0.14544549475504D-13
   3   4   2   2 -0.13545753412915D-14  0.24047879772717D-14
   3   4   3   2 -0.15052113842319D+00  0.15052113842345D+00
   3   4   1   3  0.32672709753581D-14 -0.15198880630474D-14
   3   4   2   3  0.14282908347094D-14  0.72382992378093D-16
   3   4   3   3  0.15683034714384D+00  0.59368906290772D-13
   3   4   1   4 -0.37630114568769D-15 -0.13572134082108D-15
   3   4   2   4  0.26438547380876D-14  0.97679892061506D-18
   3   4   3   4  0.37431949538905D+01 -0.15585912961467D-15
   3   4   1   5 -0.15304088814463D-14 -0.85079287897872D-14
   3   4   2   5  0.19201496282708D-14  0.64182621659330D-17
   3   4   3   5 -0.12988313173644D+01  0.12988313173641D+01
   1   5   1   1 -0.98254732873027D-13 -0.57308486856650D+00
   1   5   2   1 -0.66241922249904D-12 -0.55476642837635D+00
   1   5   3   1 -0.35207105828920D-13  0.35210055138219D-08
   1   5   1   2 -0.25812035732979D+01 -0.23627134912206D-13
   1   5   2   2 -0.85934397391422D+00 -0.13314614647767D-13
   1   5   3   2  0.54533177726283D-10  0.16641541636841D-12
   1   5   1   3 -0.70887208254013D+00 -0.70887208254042D+00
   1   5   2   3  0.25086850210755D+00  0.25086850210750D+00
   1   5   3   3  0.17772187057096D-11  0.18236290125185D-11
   1   5   1   4  0.45435465654824D+00  0.45435465654791D+00
   1   5   2   4  0.52400214389692D+00  0.52400214389692D+00
   1   5   3   4 -0.15304088814463D-14  0.85079287897872D-14
   1   5   1   5  0.40188348221782D+01  0.40504599135712D-17
   1   5   2   5  0.48904577326279D+00 -0.10004258861728D-12
   1   5   3   5 -0.10272934758176D-07  0.20195389757182D-13
   2   5   1   1 -0.53126024580507D-13 -0.55476579351844D+00
   2   5   2   1 -0.97880861661259D-13 -0.57308486856650D+00
   2   5   3   1 -0.26589732198543D-13  0.35210023708701D-08
   2   5   1   2 -0.85934238073715D+00  0.79319341833042D-13
   2   5   2   2 -0.25812035732980D+01 -0.23625886317042D-13
   2   5   3   2  0.54524600816191D-10  0.15905071531075D-12
   2   5   1   3  0.52400432476420D+00  0.52400432476310D+00
   2   5   2   3  0.45435664324517D+00  0.45435664324523D+00
   2   5   3   3 -0.44917668375725D-12 -0.41322881557273D-12
   2   5   1   4  0.25086850210755D+00  0.25086850210750D+00
   2   5   2   4 -0.70887208254013D+00 -0.70887208254042D+00
   2   5   3   4  0.19201496282708D-14 -0.64182621659330D-17
   2   5   1   5  0.48904577326279D+00  0.10004258860919D-12
   2   5   2   5  0.40188348221786D+01  0.43825633468406D-17
   2   5   3   5 -0.10272898722265D-07  0.39729051880980D-13
   3   5   1   1 -0.26934994236427D-14  0.44391121680264D-14
   3   5   2   1  0.48947360208584D-12 -0.53761361187967D-09
   3   5   3   1 -0.13098260181576D-12 -0.37802149961210D+00
   3   5   1   2  0.11979776662049D-14 -0.43790566509934D-14
   3   5   2   2 -0.31007092211593D-07 -0.11028112106186D-12
   3   5   3   2  0.26924551846581D+01 -0.13408248347421D-11
   3   5   1   3  0.38368951333092D-14  0.63824742996952D-15
   3   5   2   3  0.93466512569085D-16  0.79219424145297D-15
   3   5   3   3 -0.12988339051287D+01 -0.12988339051284D+01
   3   5   1   4 -0.61073420824446D-08 -0.61074044752423D-08
   3   5   2   4  0.54565427362393D-09  0.54567406508567D-09
   3   5   3   4 -0.12988313173644D+01 -0.12988313173641D+01
   3   5   1   5 -0.37520083725225D-15 -0.93057136091312D-15
   3   5   2   5 -0.10272898722265D-07 -0.39729049847049D-13
   3   5   3   5  0.35763474723008D+01  0.26598322324618D-18
