
 **** 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  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.76834784069292D+01  0.00000000000000D+00
   1   1   2   1  0.20527247452802D-11 -0.21009313830764D-13
   1   1   3   1 -0.21135421400370D-14 -0.16614065707013D-14
   1   1   1   2 -0.66399407751847D-14  0.31093111287953D-08
   1   1   2   2 -0.18767010048036D-13  0.75304993667848D-12
   1   1   3   2  0.12862434655235D-13  0.21092163689022D-14
   1   1   1   3 -0.35465925994525D+01  0.42612947021870D-14
   1   1   2   3 -0.26624768344720D-11  0.59959804223156D-14
   1   1   3   3  0.20226486624226D-14 -0.12042816596204D-14
   1   1   1   4  0.98907048341892D-15 -0.60991631249732D-11
   1   1   2   4  0.20229993155901D-13 -0.72340252900960D-11
   1   1   3   4  0.21658926254895D-13  0.17853600299390D-09
   1   1   1   5  0.24875969065267D-14 -0.11940276612434D-07
   1   1   2   5  0.71045266427038D-14  0.33218697521015D-14
   1   1   3   5  0.14053332862926D-14 -0.13617641597981D-14
   2   1   1   1  0.17448445131466D-14 -0.49121925631490D-15
   2   1   2   1  0.35567236702574D+01  0.00000000000000D+00
   2   1   3   1  0.40790404889013D-14  0.23503354080399D-15
   2   1   1   2 -0.42264484879752D-14  0.12274810924899D-14
   2   1   2   2 -0.15729648263675D-13 -0.10652972334737D-12
   2   1   3   2 -0.12028892691452D-14 -0.27919570719797D-15
   2   1   1   3  0.26922776054897D-14 -0.11109719353006D-14
   2   1   2   3 -0.39204213514236D+00 -0.18905180111358D-12
   2   1   3   3  0.21619815019550D-14  0.56606412676446D-15
   2   1   1   4 -0.38832928614741D-15 -0.20537742550213D-14
   2   1   2   4  0.49450541657538D-14  0.54686079389927D-11
   2   1   3   4 -0.30569819742476D-16 -0.10880770313414D-15
   2   1   1   5 -0.31004114119121D-14 -0.29957448609445D-10
   2   1   2   5  0.15278512332103D-13 -0.49289555534359D-11
   2   1   3   5 -0.34289321065765D-17 -0.66871930905780D-16
   3   1   1   1 -0.21135421400370D-14  0.16614065707013D-14
   3   1   2   1  0.40790404889013D-14 -0.23503354080399D-15
   3   1   3   1  0.35567236702574D+01  0.00000000000000D+00
   3   1   1   2 -0.66672740965231D-14  0.34152646957590D-14
   3   1   2   2 -0.37337986947204D-16  0.74910823480612D-16
   3   1   3   2 -0.44604987699536D-14  0.15727612252764D-14
   3   1   1   3 -0.19643475719863D-15  0.13329445042116D-15
   3   1   2   3  0.48291337449679D-15  0.96454875450320D-16
   3   1   3   3 -0.39204213514232D+00 -0.18905180111358D-12
   3   1   1   4 -0.63419016312586D-14  0.52758380677320D-14
   3   1   2   4  0.10353935797546D-15 -0.11121126008479D-15
   3   1   3   4  0.12275036717009D-13 -0.86671521047960D-14
   3   1   1   5 -0.16961648477491D-17  0.30391497698456D-15
   3   1   2   5 -0.13307758023830D-18 -0.77082601317535D-16
   3   1   3   5  0.22588637863500D-14 -0.88826473947818D-15
   1   2   1   1  0.10169903475422D-13  0.31135570413941D-07
   1   2   2   1  0.12037040492175D-13  0.13607445625389D-10
   1   2   3   1 -0.66672740965231D-14 -0.34152646957590D-14
   1   2   1   2  0.17693736061707D+02  0.00000000000000D+00
   1   2   2   2 -0.51947046563136D-11  0.30615142516658D-13
   1   2   3   2 -0.11060980761693D-13  0.32133780609391D-14
   1   2   1   3  0.28798117596149D-13  0.41009902394509D-08
   1   2   2   3  0.19507521252612D-13  0.11214179448948D-11
   1   2   3   3  0.37647046704732D-13  0.62755865142476D-14
   1   2   1   4 -0.40107542252208D+01  0.12935191215772D-10
   1   2   2   4  0.32186751721042D-10 -0.15600407106609D-13
   1   2   3   4  0.49329478795341D-11 -0.81735660704722D-13
   1   2   1   5 -0.40107453047231D+01  0.13208334826508D-12
   1   2   2   5 -0.41094826530308D-14 -0.80567457852418D-14
   1   2   3   5 -0.10755508926387D-14  0.99169233411678D-15
   2   2   1   1  0.23959227527200D-15 -0.65939257340713D-15
   2   2   2   1 -0.10057570305512D-13  0.57217949649736D-11
   2   2   3   1 -0.37337986947204D-16 -0.74910823480612D-16
   2   2   1   2  0.12307656792680D-13  0.11588809185320D-13
   2   2   2   2  0.70591336150756D-01  0.00000000000000D+00
   2   2   3   2 -0.13644031882605D-13 -0.14536911143087D-14
   2   2   1   3 -0.14108081077339D-13  0.63231317083392D-14
   2   2   2   3 -0.12003059407422D-12 -0.59924323140433D-12
   2   2   3   3 -0.16837829506707D-15 -0.72075970258915D-14
   2   2   1   4 -0.51479482667181D-14  0.37169667762490D-14
   2   2   2   4  0.27036862098997D+01  0.25301517909630D-12
   2   2   3   4 -0.60419513283884D-14  0.39930137547504D-14
   2   2   1   5 -0.15861029718596D-11  0.16966580803593D-14
   2   2   2   5 -0.25795535994386D+00 -0.44026568753550D-12
   2   2   3   5 -0.34941347251477D-14 -0.13257684840742D-14
   3   2   1   1  0.12862434655235D-13 -0.21092163689022D-14
   3   2   2   1 -0.12028892691452D-14  0.27919570719797D-15
   3   2   3   1 -0.44604987699536D-14 -0.15727612252764D-14
   3   2   1   2 -0.11060980761693D-13 -0.32133780609391D-14
   3   2   2   2 -0.13644031882605D-13  0.14536911143087D-14
   3   2   3   2  0.70591336148027D-01  0.00000000000000D+00
   3   2   1   3 -0.24175131763609D-13  0.77834175308379D-14
   3   2   2   3 -0.16748032215023D-14  0.17488518893647D-14
   3   2   3   3  0.37418245161367D-14  0.34808596635170D-14
   3   2   1   4  0.16473766394315D-15 -0.44554073357085D-15
   3   2   2   4 -0.58073313452460D-14 -0.21856740417575D-15
   3   2   3   4 -0.25796621395655D+00  0.26388794705315D-12
   3   2   1   5 -0.18496780823841D-15  0.00000000000000D+00
   3   2   2   5 -0.56711537020902D-15  0.00000000000000D+00
   3   2   3   5  0.27036862098997D+01  0.25301517909630D-12
   1   3   1   1 -0.35465624934957D+01  0.22014375587022D-13
   1   3   2   1 -0.29219827444921D-11  0.24318423564042D-14
   1   3   3   1 -0.19643475719863D-15 -0.13329445042116D-15
   1   3   1   2  0.64552579111250D-14  0.96628044561245D-08
   1   3   2   2 -0.23407278029862D-13  0.44210555316518D-11
   1   3   3   2 -0.24175131763609D-13 -0.77834175308379D-14
   1   3   1   3  0.14626198751650D+02  0.00000000000000D+00
   1   3   2   3 -0.24344326699456D-11  0.11170343956604D-14
   1   3   3   3  0.10858261465916D-14 -0.12243543441605D-14
   1   3   1   4 -0.73279018575073D-14 -0.20154024265173D-10
   1   3   2   4  0.35241165978730D-15  0.18163217413765D-11
   1   3   3   4  0.43510851638209D-14 -0.21811411686281D-11
   1   3   1   5 -0.27889576882156D-14 -0.27026547415911D-08
   1   3   2   5 -0.32206503600573D-14 -0.18444229394204D-14
   1   3   3   5  0.77991312426839D-14  0.30966212147171D-14
   2   3   1   1  0.20387779840325D-14 -0.74993360230411D-15
   2   3   2   1 -0.39204975647169D+00  0.69388548889699D-12
   2   3   3   1  0.48291337449679D-15 -0.96454875450320D-16
   2   3   1   2  0.21952219380628D-13 -0.39559664229220D-14
   2   3   2   2 -0.12904214164052D-12 -0.57214001927066D-13
   2   3   3   2 -0.16748032215023D-14 -0.17488518893647D-14
   2   3   1   3 -0.28379477745048D-14  0.49757093519509D-15
   2   3   2   3  0.38898137757651D+01  0.00000000000000D+00
   2   3   3   3  0.43722031019509D-14 -0.46061133483544D-15
   2   3   1   4 -0.22911210813320D-14  0.21391062981612D-14
   2   3   2   4 -0.17728804430199D-14  0.12144336941686D-11
   2   3   3   4 -0.83575796117654D-16 -0.27716165036460D-14
   2   3   1   5  0.81302288859937D-14 -0.87501147970629D-13
   2   3   2   5 -0.32259261218840D-14 -0.11880714136363D-13
   2   3   3   5  0.67479501833732D-16 -0.33836337633040D-16
   3   3   1   1  0.20226486624226D-14  0.12042816596204D-14
   3   3   2   1  0.21619815019550D-14 -0.56606412676446D-15
   3   3   3   1 -0.39204975647165D+00  0.69388548889699D-12
   3   3   1   2  0.37647046704732D-13 -0.62755865142476D-14
   3   3   2   2 -0.16837829506707D-15  0.72075970258915D-14
   3   3   3   2  0.37418245161367D-14 -0.34808596635170D-14
   3   3   1   3  0.10858261465916D-14  0.12243543441605D-14
   3   3   2   3  0.43722031019509D-14  0.46061133483544D-15
   3   3   3   3  0.38898137757647D+01  0.00000000000000D+00
   3   3   1   4  0.58462551804378D-14 -0.77805211867479D-15
   3   3   2   4 -0.27395533082775D-15 -0.29110009498089D-14
   3   3   3   4 -0.43454000902549D-14 -0.19836951980120D-13
   3   3   1   5  0.35047399657619D-14  0.28502199155710D-16
   3   3   2   5  0.81033205328014D-19 -0.45560943212872D-16
   3   3   3   5 -0.20701259480413D-14  0.10909977346961D-14
   1   4   1   1  0.17679817003148D-14  0.11940277738904D-07
   1   4   2   1 -0.88138190372441D-15  0.22582270717857D-11
   1   4   3   1 -0.63419016312586D-14 -0.52758380677320D-14
   1   4   1   2 -0.40107453047232D+01 -0.13348859144550D-12
   1   4   2   2 -0.15262290039161D-11 -0.34936652875002D-14
   1   4   3   2  0.16473766394315D-15  0.44554073357085D-15
   1   4   1   3 -0.32650395079953D-14  0.27026547661741D-08
   1   4   2   3  0.36456778117938D-14  0.29847459212972D-12
   1   4   3   3  0.58462551804378D-14  0.77805211867479D-15
   1   4   1   4  0.48697387399825D+01  0.00000000000000D+00
   1   4   2   4  0.13230763741943D-10  0.50468482923343D-14
   1   4   3   4  0.65089967062184D-12 -0.37957593413255D-13
   1   4   1   5  0.11875907428567D+01 -0.57094577353927D-11
   1   4   2   5 -0.21011715541673D-14  0.31626638505370D-14
   1   4   3   5 -0.35243733781249D-16 -0.59726003909107D-16
   2   4   1   1 -0.14917835482307D-15  0.13919671863070D-14
   2   4   2   1 -0.77892341700039D-14 -0.24423815353874D-12
   2   4   3   1  0.10353935797546D-15  0.11121126008479D-15
   2   4   1   2  0.45896451153441D-14 -0.37226000223492D-15
   2   4   2   2  0.27037202651149D+01  0.68740949577909D-12
   2   4   3   2 -0.58073313452460D-14  0.21856740417575D-15
   2   4   1   3  0.36082808763919D-14 -0.19974929748593D-14
   2   4   2   3  0.33580796061946D-14  0.23315111441923D-12
   2   4   3   3 -0.27395533082775D-15  0.29110009498089D-14
   2   4   1   4 -0.96548068370864D-15 -0.28558135206356D-14
   2   4   2   4  0.35603968235437D+01  0.00000000000000D+00
   2   4   3   4  0.15002207925572D-14 -0.98429872703934D-16
   2   4   1   5  0.68237501513291D-11  0.14717402325585D-13
   2   4   2   5 -0.26788764357727D+01 -0.17985653965669D-11
   2   4   3   5  0.42963553970753D-15 -0.49460021935999D-17
   3   4   1   1  0.21691667584761D-13 -0.40905748994990D-14
   3   4   2   1  0.56469543210279D-16  0.66966174095562D-16
   3   4   3   1  0.12275036717009D-13  0.86671521047960D-14
   3   4   1   2 -0.15610431187963D-14  0.18914525502679D-14
   3   4   2   2  0.10032626603587D-14  0.30476263724244D-15
   3   4   3   2 -0.25796621395655D+00 -0.26388794705315D-12
   3   4   1   3  0.13861712501346D-14  0.25898180660445D-14
   3   4   2   3  0.73155385697632D-17  0.22651059195991D-16
   3   4   3   3 -0.43454000902549D-14  0.19836951980120D-13
   3   4   1   4  0.28553573583121D-14  0.96395785249765D-14
   3   4   2   4 -0.15346257543003D-14  0.53470227728281D-15
   3   4   3   4  0.35584497087466D+01  0.00000000000000D+00
   3   4   1   5  0.76380473250476D-12  0.89052706022336D-14
   3   4   2   5  0.57939435252131D-15  0.97612805505901D-16
   3   4   3   5 -0.26788725691142D+01 -0.73124923883458D-12
   1   5   1   1  0.24875969065267D-14  0.11940276612434D-07
   1   5   2   1 -0.31004114119121D-14  0.29957448609445D-10
   1   5   3   1 -0.16961648477491D-17 -0.30391497698456D-15
   1   5   1   2 -0.40107453047231D+01 -0.13208334826508D-12
   1   5   2   2 -0.15861029718596D-11 -0.16966580803593D-14
   1   5   3   2 -0.18496780823841D-15  0.00000000000000D+00
   1   5   1   3 -0.27889576882156D-14  0.27026547415911D-08
   1   5   2   3  0.81302288859937D-14  0.87501147970629D-13
   1   5   3   3  0.35047399657619D-14 -0.28502199155710D-16
   1   5   1   4  0.11875907428567D+01  0.57094577353927D-11
   1   5   2   4  0.68237501513291D-11 -0.14717402325585D-13
   1   5   3   4  0.76380473250476D-12 -0.89052706022336D-14
   1   5   1   5  0.48697387399829D+01  0.00000000000000D+00
   1   5   2   5 -0.68474499769566D-16  0.00000000000000D+00
   1   5   3   5  0.63283232294545D-16  0.00000000000000D+00
   2   5   1   1  0.71045266427038D-14 -0.33218697521015D-14
   2   5   2   1  0.15278512332103D-13  0.49289555534359D-11
   2   5   3   1 -0.13307758023830D-18  0.77082601317535D-16
   2   5   1   2 -0.41094826530308D-14  0.80567457852418D-14
   2   5   2   2 -0.25795535994386D+00  0.44026568753550D-12
   2   5   3   2 -0.56711537020902D-15  0.00000000000000D+00
   2   5   1   3 -0.32206503600573D-14  0.18444229394204D-14
   2   5   2   3 -0.32259261218840D-14  0.11880714136363D-13
   2   5   3   3  0.81033205328014D-19  0.45560943212872D-16
   2   5   1   4 -0.21011715541673D-14 -0.31626638505370D-14
   2   5   2   4 -0.26788764357727D+01  0.17985653965669D-11
   2   5   3   4  0.57939435252131D-15 -0.97612805505901D-16
   2   5   1   5 -0.68474499769566D-16  0.00000000000000D+00
   2   5   2   5  0.35584497087475D+01  0.00000000000000D+00
   2   5   3   5  0.55285474115599D-15  0.00000000000000D+00
   3   5   1   1  0.14053332862926D-14  0.13617641597981D-14
   3   5   2   1 -0.34289321065765D-17  0.66871930905780D-16
   3   5   3   1  0.22588637863500D-14  0.88826473947818D-15
   3   5   1   2 -0.10755508926387D-14 -0.99169233411678D-15
   3   5   2   2 -0.34941347251477D-14  0.13257684840742D-14
   3   5   3   2  0.27037202651148D+01  0.68740949577909D-12
   3   5   1   3  0.77991312426839D-14 -0.30966212147171D-14
   3   5   2   3  0.67479501833732D-16  0.33836337633040D-16
   3   5   3   3 -0.20701259480413D-14 -0.10909977346961D-14
   3   5   1   4 -0.35243733781249D-16  0.59726003909107D-16
   3   5   2   4  0.42963553970753D-15  0.49460021935999D-17
   3   5   3   4 -0.26788725691142D+01  0.73124923883458D-12
   3   5   1   5  0.63283232294545D-16  0.00000000000000D+00
   3   5   2   5  0.55285474115599D-15  0.00000000000000D+00
   3   5   3   5  0.35603968235414D+01  0.00000000000000D+00
