
 **** 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  2.50000000E-01  0.00000000E+00   1.0
   1   1   1   1  0.66870274090999D+01  0.81604096784149D-18
   1   1   2   1  0.66487193131388D-12  0.57425001171775D-14
   1   1   3   1  0.36934147471694D-11  0.16414184328076D-14
   1   1   1   2  0.25260531995624D-11  0.26179953368776D-11
   1   1   2   2 -0.33886861800785D+01 -0.33886861800805D+01
   1   1   3   2  0.20057625390002D-11  0.19088923493381D-11
   1   1   1   3 -0.15047031184854D+01  0.15047031184990D+01
   1   1   2   3 -0.11122917297187D-13  0.72640415663351D-13
   1   1   3   3 -0.96306087830701D-12  0.10738921673319D-11
   1   1   1   4 -0.16823708056197D-13 -0.74204825492773D-12
   1   1   2   4 -0.60734269714946D-11  0.11539230820389D+01
   1   1   3   4  0.51736852129362D-13 -0.15107080140692D-11
   1   1   1   5 -0.22984336734850D-11 -0.20521805664387D-11
   1   1   2   5  0.28498824654915D+00  0.28498824655520D+00
   1   1   3   5  0.12666126983595D-10 -0.92768142161457D-12
   2   1   1   1 -0.32375505904319D-09 -0.35040020955173D-14
   2   1   2   1  0.47981867486031D+01  0.14882697911629D-16
   2   1   3   1  0.21324585400945D-11 -0.15172376362810D-13
   2   1   1   2 -0.29449893877914D+01 -0.29449893877868D+01
   2   1   2   2  0.54285724196701D-12  0.33082236789977D-12
   2   1   3   2 -0.14550385391265D-11 -0.14968636785866D-11
   2   1   1   3  0.10037791763137D-11 -0.10133810641547D-11
   2   1   2   3 -0.26785805389863D+00  0.26785805433972D+00
   2   1   3   3 -0.14209744335649D-11  0.14104541949815D-11
   2   1   1   4  0.64653038306590D-09  0.36052053562503D+00
   2   1   2   4 -0.64800041842280D-14 -0.84046631181435D-10
   2   1   3   4 -0.27668774307710D-14 -0.16152510726495D-13
   2   1   1   5  0.26790458044863D+00  0.26790458049661D+00
   2   1   2   5 -0.17123917926029D-12 -0.28522828876031D-12
   2   1   3   5 -0.12072123406481D-10 -0.11588720554307D-10
   3   1   1   1 -0.27293408974360D-14  0.30692460202517D-15
   3   1   2   1 -0.17326534214699D-14  0.23442484385479D-15
   3   1   3   1  0.35089584321520D+01  0.99135757677325D-18
   3   1   1   2  0.13975117908303D-13  0.23424180661759D-13
   3   1   2   2 -0.24415867483990D-15 -0.60844914970033D-16
   3   1   3   2  0.17653999348104D-12  0.19434006740781D-12
   3   1   1   3 -0.60643318014329D-15  0.44500005073926D-15
   3   1   2   3 -0.93089241457643D-14  0.39230772043290D-14
   3   1   3   3 -0.19623228250544D+00  0.19623228250471D+00
   3   1   1   4 -0.24538927502811D-15  0.36395474395865D-13
   3   1   2   4 -0.16549031327754D-16 -0.34670529098121D-15
   3   1   3   4  0.17126469079407D-13  0.76160765917321D-13
   3   1   1   5 -0.40076812867481D-14 -0.45007476567670D-14
   3   1   2   5  0.13705017998014D-15 -0.65967240125157D-17
   3   1   3   5  0.91112300680780D-11  0.86500778919050D-11
   1   2   1   1  0.46247664510249D-09 -0.46250163307771D-09
   1   2   2   1 -0.29449931554673D+01  0.29449931554359D+01
   1   2   3   1 -0.51532431584022D-11  0.50887450025932D-11
   1   2   1   2  0.16794243536238D+02  0.27958146187923D-14
   1   2   2   2  0.14917164020583D-11  0.50840416688787D-13
   1   2   3   2  0.40069192362579D-11 -0.16292419364370D-13
   1   2   1   3  0.55772355933961D-13 -0.39722582090267D-11
   1   2   2   3 -0.35429853456700D-09 -0.49240137232449D+00
   1   2   3   3 -0.62446276513107D-13 -0.39877838145373D-10
   1   2   1   4 -0.19017665361496D+01 -0.19017665323123D+01
   1   2   2   4  0.50896576354306D-10  0.50901584409594D-10
   1   2   3   4  0.30801105083329D-12  0.30021262882140D-12
   1   2   1   5 -0.34956520173954D+01 -0.56344896763811D-10
   1   2   2   5  0.11107287764647D-11 -0.68582921166795D-14
   1   2   3   5  0.17163759923987D-11 -0.32565898840568D-13
   2   2   1   1 -0.33886808592021D+01  0.33886808592032D+01
   2   2   2   1 -0.49583193800045D-12  0.50078258618709D-12
   2   2   3   1 -0.45884763713652D-11  0.45819488468062D-11
   2   2   1   2 -0.22479218591693D-12 -0.22159855682876D-13
   2   2   2   2  0.94186150032729D+01  0.31439333417510D-14
   2   2   3   2 -0.29328171407716D-10 -0.33631042479585D-13
   2   2   1   3 -0.12763805496621D-10 -0.33945057108157D+01
   2   2   2   3 -0.14335959002412D-12 -0.80430719723196D-13
   2   2   3   3 -0.59047713768161D-13 -0.21221939526189D-11
   2   2   1   4  0.65789776279599D-12  0.62504458872712D-12
   2   2   2   4 -0.39102455499935D+00 -0.39102455492534D+00
   2   2   3   4  0.25647980994357D-11  0.25832008562735D-11
   2   2   1   5 -0.83896280990017D-12 -0.37090811880237D-13
   2   2   2   5 -0.19000577747270D+01 -0.35880536833676D-11
   2   2   3   5  0.57605540348801D-10  0.38233418141093D-12
   3   2   1   1 -0.97409678545795D-14 -0.19586197603792D-13
   3   2   2   1  0.71828746650655D-15  0.19018812115640D-14
   3   2   3   1  0.14742656781028D-13 -0.10330762001994D-13
   3   2   1   2  0.23759349039601D-13  0.23040491525581D-13
   3   2   2   2  0.19213292057240D-14  0.73981031797069D-14
   3   2   3   2  0.69592532134266D-01  0.28507108642025D-14
   3   2   1   3  0.10961547155698D-13  0.41688985191180D-13
   3   2   2   3  0.13253447255352D-14  0.57089722701366D-15
   3   2   3   3 -0.13668188456832D-12 -0.13545362989614D-11
   3   2   1   4 -0.88269870591178D-14  0.63986605792314D-14
   3   2   2   4 -0.23162709898620D-13 -0.31463722207524D-13
   3   2   3   4 -0.14402366556874D+00 -0.14402366557020D+00
   3   2   1   5  0.89771701696205D-15 -0.95939033338937D-14
   3   2   2   5 -0.23579407778805D-16 -0.49852731231937D-16
   3   2   3   5  0.26706201167697D+01 -0.10707828052231D-12
   1   3   1   1 -0.15046998105978D+01 -0.15046998105978D+01
   1   3   2   1  0.39725580831154D-12  0.39869500473909D-12
   1   3   3   1 -0.89585391122343D-12 -0.89396308985369D-12
   1   3   1   2  0.52612609711309D-13 -0.42579503395531D-11
   1   3   2   2 -0.73424994681919D-14  0.33945054857272D+01
   1   3   3   2 -0.18613838626147D-12  0.61620741593120D-11
   1   3   1   3  0.12789488326253D+02 -0.25076556087738D-16
   1   3   2   3  0.28487880835225D-12 -0.61362463364302D-14
   1   3   3   3 -0.25748341596755D-13  0.30179118951236D-13
   1   3   1   4  0.33592408250754D-12 -0.34075746437495D-12
   1   3   2   4  0.35058465178119D+01 -0.35058465180076D+01
   1   3   3   4  0.42260808731582D-12 -0.30908589344672D-12
   1   3   1   5 -0.27419250390726D-13 -0.11359528282181D-10
   1   3   2   5 -0.56186286279665D-11 -0.39641004371543D+00
   1   3   3   5  0.39355793009168D-12  0.12414904466649D-09
   2   3   1   1 -0.48072254761663D-10 -0.48042054645762D-10
   2   3   2   1 -0.26786209991992D+00 -0.26786209991913D+00
   2   3   3   1  0.35240979240985D-12  0.26933938841112D-12
   2   3   1   2 -0.27020066413900D-11  0.49240085740262D+00
   2   3   2   2 -0.17246076192420D-12 -0.17206232958788D-12
   2   3   3   2  0.56941972314247D-14  0.84020221542807D-13
   2   3   1   3 -0.20957914336720D-12  0.63092895929005D-14
   2   3   2   3  0.42083913836345D+01 -0.18199236415731D-15
   2   3   3   3 -0.16621588166460D-11 -0.27751326423061D-13
   2   3   1   4  0.15126482962981D+01 -0.15126482962381D+01
   2   3   2   4 -0.15922025536930D-10  0.15919634119905D-10
   2   3   3   4 -0.43401164322893D-13  0.47754527426808D-13
   2   3   1   5 -0.43335910070674D-11 -0.27853896447005D+00
   2   3   2   5 -0.11570425545904D-13  0.13121147540477D-12
   2   3   3   5  0.30925473062343D-14  0.43162616644216D-11
   3   3   1   1  0.18381023052205D-14 -0.97666176581541D-15
   3   3   2   1  0.37604084799366D-13 -0.70419543738084D-14
   3   3   3   1 -0.19622323408579D+00 -0.19622323408402D+00
   3   3   1   2  0.11501849413398D-13 -0.43876795825661D-13
   3   3   2   2 -0.14162190801756D-15 -0.22516819572799D-14
   3   3   3   2 -0.20442637036269D-12 -0.49047864458920D-13
   3   3   1   3 -0.48461213971955D-14 -0.50545078755856D-14
   3   3   2   3 -0.27822111225923D-14  0.20573623029820D-14
   3   3   3   3  0.40652948286588D+01 -0.15576822411027D-15
   3   3   1   4  0.85871502405538D-14 -0.44852403009318D-14
   3   3   2   4 -0.24465486525065D-14  0.15200430555219D-14
   3   3   3   4  0.40109251814609D-12 -0.40645088987004D-12
   3   3   1   5 -0.18936133358191D-13  0.25596449138725D-13
   3   3   2   5  0.25968094913197D-15  0.13456097575969D-14
   3   3   3   5  0.37193725890836D-14  0.58459169965133D-12
   1   4   1   1 -0.93066629676594D-14 -0.12888556245235D-09
   1   4   2   1 -0.34665956888696D-11 -0.36051630138130D+00
   1   4   3   1 -0.16251635798355D-13  0.11032054333306D-11
   1   4   1   2 -0.19017716574629D+01  0.19017716574559D+01
   1   4   2   2  0.98211796398696D-12 -0.96871150154445D-12
   1   4   3   2  0.37077185860913D-12 -0.38015995483083D-12
   1   4   1   3 -0.21136990616084D-11 -0.21317500767724D-11
   1   4   2   3  0.15126398036288D+01  0.15126398040962D+01
   1   4   3   3 -0.61677061668014D-11 -0.62910873704439D-11
   1   4   1   4  0.46702922943264D+01  0.29377474842294D-18
   1   4   2   4 -0.14791362756251D-10 -0.42868874081201D-14
   1   4   3   4 -0.37072305894582D-12 -0.38894356961538D-14
   1   4   1   5  0.55136069953033D+00 -0.55136069955066D+00
   1   4   2   5  0.61782579184203D-13 -0.51546750757867D-13
   1   4   3   5 -0.33075008823778D-11  0.32854090449505D-11
   2   4   1   1  0.38068811039927D-12 -0.11539136786251D+01
   2   4   2   1 -0.14619556548400D-14 -0.48643888714328D-12
   2   4   3   1 -0.77647981522014D-15 -0.16784850303247D-11
   2   4   1   2  0.55062532461499D-12 -0.52717122307526D-12
   2   4   2   2 -0.39102240887539D+00  0.39102240887550D+00
   2   4   3   2  0.30011200762507D-11 -0.26384659959574D-11
   2   4   1   3  0.35058498494001D+01  0.35058498494027D+01
   2   4   2   3 -0.11040016667025D-12 -0.12150222293926D-12
   2   4   3   3  0.38467482812901D-12  0.40563074840620D-12
   2   4   1   4 -0.16526637947861D-13  0.62437162836258D-14
   2   4   2   4  0.84588737183226D+01  0.53577712481864D-17
   2   4   3   4 -0.43070746888637D-12  0.41303922600518D-13
   2   4   1   5  0.61868546550404D-11 -0.61861644311519D-11
   2   4   2   5 -0.10486489024302D+01  0.10486489024245D+01
   2   4   3   5 -0.11232771756394D-09  0.11251230122543D-09
   3   4   1   1  0.13003255889285D-14 -0.35087265583269D-13
   3   4   2   1  0.23479101360491D-15  0.15831076503697D-15
   3   4   3   1  0.51824422059632D-14 -0.32823443472475D-14
   3   4   1   2  0.15136726463782D-14 -0.12174845180385D-14
   3   4   2   2 -0.11531904704519D-14  0.36784978386623D-13
   3   4   3   2 -0.14400901383271D+00  0.14400901383092D+00
   3   4   1   3  0.25487351968977D-15  0.85724422318822D-14
   3   4   2   3  0.14555137020521D-14 -0.12052161247445D-14
   3   4   3   3  0.24134928584575D-12  0.24456689752235D-12
   3   4   1   4  0.25268713227575D-14 -0.15630318315998D-14
   3   4   2   4  0.88484035513658D-14  0.55046828992935D-15
   3   4   3   4  0.39266026864070D+01  0.35688872763837D-18
   3   4   1   5 -0.10561632233414D-14 -0.88111545242802D-15
   3   4   2   5 -0.13678967341593D-13  0.15126552071474D-13
   3   4   3   5 -0.13042575005241D+01  0.13042575005242D+01
   1   5   1   1  0.24520106014480D-09 -0.24524727824118D-09
   1   5   2   1  0.26790535376819D+00 -0.26790535377472D+00
   1   5   3   1 -0.11182667640494D-11  0.11492053384402D-11
   1   5   1   2 -0.34956575363569D+01 -0.44706167295521D-11
   1   5   2   2 -0.84404301572860D-13  0.39926718696743D-14
   1   5   3   2  0.10550649315030D-11  0.24894431252403D-13
   1   5   1   3  0.10939517620840D-13 -0.11500172954168D-11
   1   5   2   3 -0.36116674364352D-09  0.27853937739966D+00
   1   5   3   3 -0.73790181887072D-13 -0.15239631097441D-10
   1   5   1   4  0.55135934032150D+00  0.55135934114121D+00
   1   5   2   4  0.13336044681012D-10  0.13310996995463D-10
   1   5   3   4 -0.26792959019962D-12 -0.27096760343212D-12
   1   5   1   5  0.43311574543468D+01  0.20130485752723D-15
   1   5   2   5  0.86113767734986D-12  0.30127540284826D-14
   1   5   3   5  0.18866357430819D-11 -0.25206137465874D-13
   2   5   1   1  0.28497998737993D+00 -0.28497998737936D+00
   2   5   2   1 -0.22250328581528D-12  0.23308936837783D-12
   2   5   3   1 -0.89238229628725D-12  0.89039266038076D-12
   2   5   1   2 -0.19265595580736D-11  0.57537769033337D-14
   2   5   2   2 -0.19000628205581D+01  0.22639818635599D-12
   2   5   3   2 -0.56329961503528D-11 -0.30014070041581D-13
   2   5   1   3 -0.51253649550035D-11  0.39641564444343D+00
   2   5   2   3 -0.22278442670279D-14  0.65470064885721D-13
   2   5   3   3 -0.98310238144019D-14 -0.11185914454265D-11
   2   5   1   4  0.25952891343346D-12  0.24874648796243D-12
   2   5   2   4 -0.10486491284068D+01 -0.10486491283960D+01
   2   5   3   4  0.40375075437875D-12  0.41501845632571D-12
   2   5   1   5  0.28420074930997D-11 -0.12734595314774D-13
   2   5   2   5  0.37358479827790D+01  0.16148288408610D-15
   2   5   3   5 -0.13061177092976D-10  0.27608135472651D-12
   3   5   1   1 -0.27289471093405D-14 -0.22098845198651D-14
   3   5   2   1  0.89034032348468D-16  0.12987100631212D-15
   3   5   3   1  0.24913018508023D-13 -0.29362194909305D-13
   3   5   1   2  0.83382429566344D-15  0.30073364643931D-14
   3   5   2   2 -0.51673222378992D-14  0.39134012577476D-14
   3   5   3   2  0.26705994194034D+01 -0.17659136122988D-11
   3   5   1   3  0.25003182884748D-14 -0.22045933971214D-13
   3   5   2   3 -0.83253186867798D-17  0.24430481831684D-15
   3   5   3   3 -0.43565694985640D-15  0.50171652156422D-12
   3   5   1   4 -0.28937721507874D-15 -0.27905954060647D-15
   3   5   2   4  0.70331395670507D-14  0.18904479907544D-14
   3   5   3   4 -0.13042564279874D+01 -0.13042564279855D+01
   3   5   1   5 -0.57822438334116D-15  0.62062290938550D-15
   3   5   2   5 -0.33432377529905D-14 -0.54355257346808D-14
   3   5   3   5  0.36384448737867D+01  0.25727219563799D-16
