
 **** 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  2.50000000E-01   1.0
   1   1   1   1  0.49263241802539D+01  0.19322308822379D-16
   1   1   2   1  0.31780883187639D+00  0.23641554911251D-12
   1   1   3   1  0.31780883187637D+00  0.22536244120774D-12
   1   1   1   2  0.68347055240834D-01  0.68347055240647D-01
   1   1   2   2 -0.18227504355173D+01 -0.18227504355181D+01
   1   1   3   2 -0.18227504355174D+01 -0.18227504355181D+01
   1   1   1   3 -0.87037557435683D-13  0.10624348388241D+01
   1   1   2   3  0.72598686424152D-11  0.24475890907762D+00
   1   1   3   3  0.95593159738677D-13  0.24475966581768D+00
   1   1   1   4  0.85724786659582D-13  0.35629950601002D+00
   1   1   2   4  0.17238356638256D-12  0.67110276467846D+00
   1   1   3   4  0.17050322055646D-12  0.20911479774864D+00
   1   1   1   5  0.80601220404627D-13  0.35629950600977D+00
   1   1   2   5  0.17349480096944D-12  0.20911479774892D+00
   1   1   3   5  0.15769154038337D-12  0.67110276467846D+00
   2   1   1   1  0.31780883187639D+00 -0.23641554894963D-12
   2   1   2   1  0.49263241802540D+01  0.13901274153497D-16
   2   1   3   1  0.31780883187638D+00  0.22536244117455D-12
   2   1   1   2 -0.18227541452721D+01 -0.18227541452730D+01
   2   1   2   2  0.68347055240835D-01  0.68347055240640D-01
   2   1   3   2 -0.18227504355174D+01 -0.18227504355182D+01
   2   1   1   3 -0.42926319135972D-13  0.67110349212870D+00
   2   1   2   3  0.27069676441984D-11  0.35629946332540D+00
   2   1   3   3  0.17086741201648D-12  0.20911479774865D+00
   2   1   1   4  0.72598678705968D-11  0.24475890907762D+00
   2   1   2   4 -0.87099554406486D-13  0.10624348388241D+01
   2   1   3   4  0.95593508047140D-13  0.24475966581767D+00
   2   1   1   5  0.17349480096944D-12  0.20911479774892D+00
   2   1   2   5  0.80974881310819D-13  0.35629950600977D+00
   2   1   3   5  0.15769229453446D-12  0.67110276467847D+00
   3   1   1   1  0.31780883187637D+00 -0.22536244117760D-12
   3   1   2   1  0.31780883187638D+00 -0.22536244121078D-12
   3   1   3   1  0.49263241802541D+01  0.13343123022124D-16
   3   1   1   2 -0.18227541452721D+01 -0.18227541452731D+01
   3   1   2   2 -0.18227541452721D+01 -0.18227541452731D+01
   3   1   3   2  0.68347055240853D-01  0.68347055240655D-01
   3   1   1   3 -0.37527621597806D-13  0.67110349212872D+00
   3   1   2   3  0.36371179731869D-11  0.20911091622493D+00
   3   1   3   3  0.85865760625964D-13  0.35629950601002D+00
   3   1   1   4  0.36367537817269D-11  0.20911091622492D+00
   3   1   2   4 -0.37527273289344D-13  0.67110349212872D+00
   3   1   3   4  0.85590850352157D-13  0.35629950601001D+00
   3   1   1   5  0.72598679854149D-11  0.24475890907763D+00
   3   1   2   5  0.72598687395660D-11  0.24475890907764D+00
   3   1   3   5 -0.87005411073743D-13  0.10624348388240D+01
   1   2   1   1  0.68349825590654D-01 -0.68349825590927D-01
   1   2   2   1 -0.18227541452721D+01  0.18227541452730D+01
   1   2   3   1 -0.18227541452721D+01  0.18227541452731D+01
   1   2   1   2  0.99131334803596D+01  0.29005262009218D-14
   1   2   2   2  0.24610466884719D+01 -0.28689814132985D-12
   1   2   3   2  0.24610466884716D+01 -0.27782775099366D-12
   1   2   1   3 -0.53889225839023D+00 -0.53889225839151D+00
   1   2   2   3 -0.37830071798065D+00 -0.37830071797657D+00
   1   2   3   3 -0.37829954357847D+00 -0.37829954357866D+00
   1   2   1   4 -0.10953025616423D+01 -0.10953025616423D+01
   1   2   2   4 -0.19439684107227D+01 -0.19439684107235D+01
   1   2   3   4 -0.28708664533529D+00 -0.28708664533579D+00
   1   2   1   5 -0.10953025616422D+01 -0.10953025616420D+01
   1   2   2   5 -0.28708664533531D+00 -0.28708664533579D+00
   1   2   3   5 -0.19439684107228D+01 -0.19439684107235D+01
   2   2   1   1 -0.18227504355173D+01  0.18227504355181D+01
   2   2   2   1  0.68349825590655D-01 -0.68349825590919D-01
   2   2   3   1 -0.18227541452721D+01  0.18227541452731D+01
   2   2   1   2  0.24610466884719D+01  0.29081569504464D-12
   2   2   2   2  0.99131334803606D+01  0.28927199109986D-14
   2   2   3   2  0.24610466884716D+01 -0.27782775104145D-12
   2   2   1   3 -0.19439692599703D+01 -0.19439692599702D+01
   2   2   2   3 -0.10953062926648D+01 -0.10953062926580D+01
   2   2   3   3 -0.28708664533529D+00 -0.28708664533579D+00
   2   2   1   4 -0.37830071798066D+00 -0.37830071797658D+00
   2   2   2   4 -0.53889225839023D+00 -0.53889225839151D+00
   2   2   3   4 -0.37829954357846D+00 -0.37829954357867D+00
   2   2   1   5 -0.28708664533531D+00 -0.28708664533579D+00
   2   2   2   5 -0.10953025616422D+01 -0.10953025616420D+01
   2   2   3   5 -0.19439684107228D+01 -0.19439684107235D+01
   3   2   1   1 -0.18227504355174D+01  0.18227504355181D+01
   3   2   2   1 -0.18227504355174D+01  0.18227504355182D+01
   3   2   3   1  0.68349825590673D-01 -0.68349825590935D-01
   3   2   1   2  0.24610466884716D+01  0.28174530475554D-12
   3   2   2   2  0.24610466884716D+01  0.28174530470776D-12
   3   2   3   2  0.99131334803578D+01  0.28919161733695D-14
   3   2   1   3 -0.19439692599702D+01 -0.19439692599704D+01
   3   2   2   3 -0.28708789725507D+00 -0.28708789725112D+00
   3   2   3   3 -0.10953025616423D+01 -0.10953025616423D+01
   3   2   1   4 -0.28708789725508D+00 -0.28708789725112D+00
   3   2   2   4 -0.19439692599702D+01 -0.19439692599704D+01
   3   2   3   4 -0.10953025616423D+01 -0.10953025616423D+01
   3   2   1   5 -0.37830071798067D+00 -0.37830071797659D+00
   3   2   2   5 -0.37830071798068D+00 -0.37830071797659D+00
   3   2   3   5 -0.53889225839021D+00 -0.53889225839146D+00
   1   3   1   1  0.24563359972506D-12 -0.10624333642052D+01
   1   3   2   1 -0.42926319135972D-13 -0.67110349212870D+00
   1   3   3   1 -0.37527621597806D-13 -0.67110349212872D+00
   1   3   1   2 -0.53889716614458D+00  0.53889716614569D+00
   1   3   2   2 -0.19439692599703D+01  0.19439692599702D+01
   1   3   3   2 -0.19439692599702D+01  0.19439692599704D+01
   1   3   1   3  0.85458239182681D+01  0.69560311760563D-17
   1   3   2   3  0.53898116329205D+00  0.32737188729432D-11
   1   3   3   3  0.53898047739849D+00  0.23053138064370D-13
   1   3   1   4 -0.94508296587710D+00 -0.11752098141585D-13
   1   3   2   4  0.37569106348634D+01 -0.44727711287122D-14
   1   3   3   4  0.32257242637387D+00  0.14798449034316D-13
   1   3   1   5 -0.94508296587702D+00 -0.10727571012403D-13
   1   3   2   5  0.32257242637388D+00  0.13175254828105D-13
   1   3   3   5  0.37569106348631D+01 -0.95980807335466D-14
   2   3   1   1  0.97044191456849D-13 -0.24475966581763D+00
   2   3   2   1  0.27069676441984D-11 -0.35629946332540D+00
   2   3   3   1  0.36371179731869D-11 -0.20911091622493D+00
   2   3   1   2 -0.37829954357839D+00  0.37829954357856D+00
   2   3   2   2 -0.10953062926648D+01  0.10953062926580D+01
   2   3   3   2 -0.28708789725507D+00  0.28708789725112D+00
   2   3   1   3  0.53898047739850D+00 -0.15521322937854D-13
   2   3   2   3  0.40120147955327D+01  0.50044586952589D-17
   2   3   3   3  0.35050404261253D+00 -0.20106759082497D-11
   2   3   1   4  0.14673815098137D+01 -0.10738971659111D-11
   2   3   2   4 -0.94508227564979D+00 -0.27957651105966D-11
   2   3   3   4  0.16693871198817D+00 -0.42436869563019D-12
   2   3   1   5  0.16693876883752D+00 -0.14892621801360D-11
   2   3   2   5  0.37714939205992D+00 -0.15431046701723D-11
   2   3   3   5  0.32257327371661D+00 -0.31074654182375D-11
   3   3   1   1  0.95593159738677D-13 -0.24475966581768D+00
   3   3   2   1  0.17086741201648D-12 -0.20911479774865D+00
   3   3   3   1  0.85865760625964D-13 -0.35629950601002D+00
   3   3   1   2 -0.37829954357847D+00  0.37829954357866D+00
   3   3   2   2 -0.28708664533529D+00  0.28708664533579D+00
   3   3   3   2 -0.10953025616423D+01  0.10953025616423D+01
   3   3   1   3  0.53898047739849D+00 -0.23053138053521D-13
   3   3   2   3  0.35050404261253D+00  0.20106759082366D-11
   3   3   3   3  0.40120147955322D+01  0.48035242879646D-17
   3   3   1   4  0.16693871198818D+00  0.42436824487035D-12
   3   3   2   4  0.32257242637386D+00 -0.14798899794161D-13
   3   3   3   4  0.37714939205996D+00 -0.15431730842820D-11
   3   3   1   5  0.14673815098137D+01  0.10743509658976D-11
   3   3   2   5  0.16693871198819D+00 -0.42436832644312D-12
   3   3   3   5 -0.94508296587710D+00  0.11863996203647D-13
   1   4   1   1  0.85724786659582D-13 -0.35629950601002D+00
   1   4   2   1  0.97043419638395D-13 -0.24475966581763D+00
   1   4   3   1  0.36367537817269D-11 -0.20911091622492D+00
   1   4   1   2 -0.10953025616423D+01  0.10953025616423D+01
   1   4   2   2 -0.37829954357840D+00  0.37829954357858D+00
   1   4   3   2 -0.28708789725508D+00  0.28708789725112D+00
   1   4   1   3 -0.94508296587710D+00  0.11752098141585D-13
   1   4   2   3  0.14673815098137D+01  0.10738971659111D-11
   1   4   3   3  0.16693871198818D+00 -0.42436824487035D-12
   1   4   1   4  0.40120147955322D+01  0.69560311760563D-17
   1   4   2   4  0.53898047739850D+00 -0.15521322937854D-13
   1   4   3   4  0.35050404261253D+00 -0.20106759082377D-11
   1   4   1   5  0.37714939205992D+00 -0.15430674719596D-11
   1   4   2   5  0.16693876883752D+00 -0.14892628588004D-11
   1   4   3   5  0.32257327371661D+00 -0.31074657931958D-11
   2   4   1   1  0.17238356638256D-12 -0.67110276467846D+00
   2   4   2   1  0.24557160275426D-12 -0.10624333642052D+01
   2   4   3   1 -0.37527273289344D-13 -0.67110349212872D+00
   2   4   1   2 -0.19439684107227D+01  0.19439684107235D+01
   2   4   2   2 -0.53889716614458D+00  0.53889716614569D+00
   2   4   3   2 -0.19439692599702D+01  0.19439692599704D+01
   2   4   1   3  0.37569106348634D+01  0.44727711287122D-14
   2   4   2   3 -0.94508227564979D+00  0.27957651105966D-11
   2   4   3   3  0.32257242637386D+00  0.14798899794161D-13
   2   4   1   4  0.53898116329205D+00  0.32737188729432D-11
   2   4   2   4  0.85458239182703D+01  0.50044586952589D-17
   2   4   3   4  0.53898047739849D+00  0.23053138052424D-13
   2   4   1   5  0.32257242637388D+00  0.13174576163717D-13
   2   4   2   5 -0.94508296587702D+00 -0.10874632995851D-13
   2   4   3   5  0.37569106348631D+01 -0.10378767055923D-13
   3   4   1   1  0.17050322055646D-12 -0.20911479774864D+00
   3   4   2   1  0.95593508047140D-13 -0.24475966581767D+00
   3   4   3   1  0.85590850352157D-13 -0.35629950601001D+00
   3   4   1   2 -0.28708664533529D+00  0.28708664533579D+00
   3   4   2   2 -0.37829954357846D+00  0.37829954357867D+00
   3   4   3   2 -0.10953025616423D+01  0.10953025616423D+01
   3   4   1   3  0.32257242637387D+00 -0.14798449034316D-13
   3   4   2   3  0.16693871198817D+00  0.42436869563019D-12
   3   4   3   3  0.37714939205996D+00 -0.15430656891984D-11
   3   4   1   4  0.35050404261253D+00  0.20106759082486D-11
   3   4   2   4  0.53898047739849D+00 -0.23053138065467D-13
   3   4   3   4  0.40120147955317D+01  0.48035242879646D-17
   3   4   1   5  0.16693871198819D+00 -0.42436870140147D-12
   3   4   2   5  0.14673815098137D+01  0.10735702795752D-11
   3   4   3   5 -0.94508296587710D+00  0.12028942368862D-13
   1   5   1   1  0.80601220404627D-13 -0.35629950600977D+00
   1   5   2   1  0.17349480096944D-12 -0.20911479774892D+00
   1   5   3   1  0.97043534456502D-13 -0.24475966581763D+00
   1   5   1   2 -0.10953025616422D+01  0.10953025616420D+01
   1   5   2   2 -0.28708664533531D+00  0.28708664533579D+00
   1   5   3   2 -0.37829954357841D+00  0.37829954357858D+00
   1   5   1   3 -0.94508296587702D+00  0.10727571012403D-13
   1   5   2   3  0.16693876883752D+00  0.14892621801360D-11
   1   5   3   3  0.14673815098137D+01 -0.10743509658976D-11
   1   5   1   4  0.37714939205992D+00  0.15430674719596D-11
   1   5   2   4  0.32257242637388D+00 -0.13174576163717D-13
   1   5   3   4  0.16693876883753D+00 -0.14892626304960D-11
   1   5   1   5  0.40120147955327D+01  0.69560311760563D-17
   1   5   2   5  0.35050404261255D+00 -0.20106759082138D-11
   1   5   3   5  0.53898047739848D+00 -0.15521322961747D-13
   2   5   1   1  0.17349480096944D-12 -0.20911479774892D+00
   2   5   2   1  0.80974881310819D-13 -0.35629950600977D+00
   2   5   3   1  0.97044288607586D-13 -0.24475966581764D+00
   2   5   1   2 -0.28708664533531D+00  0.28708664533579D+00
   2   5   2   2 -0.10953025616422D+01  0.10953025616420D+01
   2   5   3   2 -0.37829954357841D+00  0.37829954357859D+00
   2   5   1   3  0.32257242637388D+00 -0.13175254828105D-13
   2   5   2   3  0.37714939205992D+00  0.15431046701723D-11
   2   5   3   3  0.16693876883753D+00 -0.14892630054543D-11
   2   5   1   4  0.16693876883752D+00  0.14892628588004D-11
   2   5   2   4 -0.94508296587702D+00  0.10874632995851D-13
   2   5   3   4  0.14673815098137D+01 -0.10735702795752D-11
   2   5   1   5  0.35050404261255D+00 -0.20106759082138D-11
   2   5   2   5  0.40120147955331D+01  0.50044586952589D-17
   2   5   3   5  0.53898047739848D+00 -0.15521322973693D-13
   3   5   1   1  0.15769154038337D-12 -0.67110276467846D+00
   3   5   2   1  0.15769229453446D-12 -0.67110276467847D+00
   3   5   3   1  0.24566574608700D-12 -0.10624333642051D+01
   3   5   1   2 -0.19439684107228D+01  0.19439684107235D+01
   3   5   2   2 -0.19439684107228D+01  0.19439684107235D+01
   3   5   3   2 -0.53889716614455D+00  0.53889716614563D+00
   3   5   1   3  0.37569106348631D+01  0.95980807335466D-14
   3   5   2   3  0.32257327371661D+00  0.31074654182375D-11
   3   5   3   3 -0.94508296587710D+00 -0.11863996203647D-13
   3   5   1   4  0.32257327371661D+00  0.31074657931958D-11
   3   5   2   4  0.37569106348631D+01  0.10378767055923D-13
   3   5   3   4 -0.94508296587710D+00 -0.12028942368862D-13
   3   5   1   5  0.53898116329203D+00  0.32737188729193D-11
   3   5   2   5  0.53898116329203D+00  0.32737188729073D-11
   3   5   3   5  0.85458239182681D+01  0.48035242879646D-17
