
 **** DERIVATIVE DATABASE ****    
+DDB, Version number    100401

  Note : temporary (transfer) database                                                                                                                                                                                                                                   

    usepaw         0
     natom         2
      nkpt         1
    nsppol         1
      nsym         1
    ntypat         2
    occopt         1
     nband         8
     acell  0.77030079150000D+01  0.77030079150000D+01  0.77030079150000D+01
       amu  0.69410000000000D+01  0.18998403200000D+02
   dilatmx  0.10000000000000D+01
      ecut  0.50000000000000D+01
    ecutsm  0.00000000000000D+00
     intxc         0
      iscf         7
       ixc         1
       kpt  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
    kptnrm  0.10000000000000D+01
     ngfft        12   12   12
    nspden         1
   nspinor         1
       occ  0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00
     rprim  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
     sciss  0.00000000000000D+00
    spinat  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
    symafm         1
    symrel         1    0    0    0    1    0    0    0    1
     tnons  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
    tolwfr  0.10000000000000D+01
   tphysel  0.00000000000000D+00
    tsmear  0.40000000000000D-01
     typat         1    2
       wtk  0.10000000000000D+01
      xred  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.50000000000000D+00
     znucl  0.30000000000000D+01  0.90000000000000D+01
      zion  0.10000000000000D+01  0.70000000000000D+01
 
  Description of the potentials (KB energies)
  vrsio8 (for pseudopotentials)=100401
  usepaw =  0
  dimekb =  1       lmnmax=  1
  Atom type=    1   pspso=  0   nekb=   1
  iln lpsang iproj  ekb(:)
     1     0     1     1.2427973E+00
  Atom type=    2   pspso=  0   nekb=   1
  iln lpsang iproj  ekb(:)
     1     0     1     6.3102278E+00
 
 **** Database of total energy derivatives ****
 Number of data blocks=    1

 2nd eigenvalue derivatives   - # elements :      36
 qpt  5.00000000E-01  5.00000000E-01  0.00000000E+00 1.0
 K-point:  0.00000000E+00  0.00000000E+00  0.00000000E+00
 Band:    1
   1   1   1   1 -0.10052713354655D-02 -0.18517213493824D-20
   2   1   1   1 -0.58040642463016D-03 -0.41584127151842D-19
   3   1   1   1 -0.49278497530684D-03 -0.22902956120853D-18
   1   2   1   1 -0.33340506246026D-02 -0.84280704694089D-17
   2   2   1   1  0.40456254461069D-02 -0.62255333436415D-17
   3   2   1   1 -0.15734856514738D-01 -0.20231805461643D-16
   1   1   2   1 -0.58040642463016D-03  0.34913949487368D-19
   2   1   2   1 -0.12093733862925D-02 -0.35133462542424D-20
   3   1   2   1 -0.69690296525885D-03 -0.93356431113347D-19
   1   2   2   1  0.40439950850575D-02  0.78905089503678D-17
   2   2   2   1 -0.28443294198978D-01  0.89529529640207D-17
   3   2   2   1 -0.40844388150433D-01  0.45929302773680D-17
   1   1   3   1 -0.49278497530684D-03  0.22129935158907D-18
   2   1   3   1 -0.69690296525885D-03  0.83508018740291D-19
   3   1   3   1 -0.11897103751841D-02 -0.45982808693109D-20
   1   2   3   1 -0.15737155091478D-01 -0.11284053809314D-16
   2   2   3   1 -0.40846692780146D-01  0.41786269414035D-18
   3   2   3   1 -0.56581971245961D-01  0.27784335031166D-17
   1   1   1   2 -0.33340506246026D-02  0.80761679844941D-17
   2   1   1   2  0.40439950850575D-02 -0.83059521412165D-17
   3   1   1   2 -0.15737155091478D-01  0.11081215888226D-16
   1   2   1   2 -0.19907754833218D+01 -0.68535553344714D-18
   2   2   1   2 -0.11405949332191D+01  0.14395663751766D-15
   3   2   1   2 -0.18784215012198D+01  0.30655054097375D-15
   1   1   2   2  0.40456254461069D-02  0.63460237803884D-17
   2   1   2   2 -0.28443294198978D-01 -0.89198922092982D-17
   3   1   2   2 -0.40846692780146D-01 -0.73523535156470D-18
   1   2   2   2 -0.11405949332191D+01 -0.14406844586669D-15
   2   2   2   2 -0.50796285670479D+01 -0.71885568651104D-17
   3   2   2   2 -0.49671126974401D+01 -0.46222376173430D-15
   1   1   3   2 -0.15734856514738D-01  0.20203509267248D-16
   2   1   3   2 -0.40844388150433D-01 -0.46224705514035D-17
   3   1   3   2 -0.56581971245961D-01 -0.31283242847816D-17
   1   2   3   2 -0.18784215012198D+01 -0.33275096409822D-15
   2   2   3   2 -0.49671126974401D+01  0.44366357579407D-15
   3   2   3   2 -0.68453045192996D+01 -0.20609810457967D-16
 Band:    2
   1   1   1   1 -0.15954041056355D+00 -0.33115067401540D-17
   2   1   1   1 -0.98342754388827D-01 -0.14179248818976D-17
   3   1   1   1 -0.17162725491042D+00 -0.20454518878489D-16
   1   2   1   1  0.15098772514671D+00  0.70499849219176D-16
   2   2   1   1  0.43749613352845D+00  0.62420240163334D-17
   3   2   1   1 -0.27626311482771D+00  0.35387408644839D-16
   1   1   2   1 -0.98342754388827D-01 -0.44646891582815D-17
   2   1   2   1 -0.18668739759769D+00 -0.31517045447955D-17
   3   1   2   1 -0.20617315879700D+00 -0.22210616701494D-16
   1   2   2   1  0.44407523533113D+00  0.85578941504434D-16
   2   2   2   1  0.11249678659258D+00  0.48984457970198D-16
   3   2   2   1 -0.31555336034937D+00  0.73667567153450D-16
   1   1   3   1 -0.17162725491042D+00  0.12500421245712D-16
   2   1   3   1 -0.20617315879700D+00  0.12996813985666D-16
   3   1   3   1 -0.49062799445083D+00 -0.58865836799387D-17
   1   2   3   1 -0.17517308888667D+00  0.79222885677576D-16
   2   2   3   1 -0.21434946675053D+00  0.11309364212569D-15
   3   2   3   1 -0.50185612480518D+00  0.20161739955037D-16
   1   1   1   2  0.15098772514671D+00 -0.63327703617419D-16
   2   1   1   2  0.44407523533113D+00 -0.79788253700089D-16
   3   1   1   2 -0.17517308888667D+00 -0.44995766586688D-16
   1   2   1   2 -0.17078657044162D+02  0.20800868665388D-15
   2   2   1   2 -0.76580265482978D+01 -0.14008751012861D-15
   3   2   1   2 -0.70296338061554D+01 -0.22138965787439D-14
   1   1   2   2  0.43749613352845D+00  0.23729773601117D-16
   2   1   2   2  0.11249678659258D+00 -0.11558849826249D-16
   3   1   2   2 -0.21434946675053D+00 -0.67861897453850D-16
   1   2   2   2 -0.76580265482978D+01  0.11370568960453D-15
   2   2   2   2 -0.17618206053217D+02  0.16917063783549D-15
   3   2   2   2 -0.79444615309166D+01 -0.85315201914438D-15
   1   1   3   2 -0.27626311482771D+00 -0.64733116565371D-16
   2   1   3   2 -0.31555336034937D+00 -0.11457052347856D-15
   3   1   3   2 -0.50185612480518D+00 -0.59611968601161D-16
   1   2   3   2 -0.70296338061554D+01  0.22913031610848D-14
   2   2   3   2 -0.79444615309166D+01  0.10402223954493D-14
   3   2   3   2 -0.20666083350033D+02 -0.26560795938857D-15
 Band:    3
   1   1   1   1 -0.14928433732733D+00 -0.18029975161709D-17
   2   1   1   1 -0.11064810266060D+00 -0.15496247739974D-16
   3   1   1   1 -0.53932830654539D-01  0.59897270018671D-18
   1   2   1   1  0.31940172547963D+00 -0.86831481549019D-16
   2   2   1   1  0.59274853221925D+00  0.17518504159958D-16
   3   2   1   1 -0.21346371997786D+00 -0.54369580774569D-16
   1   1   2   1 -0.11064810266060D+00  0.16492554527751D-16
   2   1   2   1 -0.41224924651567D+00 -0.30921864181804D-17
   3   1   2   1 -0.11228138930935D+00  0.19839986755884D-16
   1   2   2   1  0.40933388591178D+00  0.49344797697361D-16
   2   2   2   1  0.23319548234916D+00  0.45393349293750D-16
   3   2   2   1 -0.27937665956643D+00 -0.82343192100680D-16
   1   1   3   1 -0.53932830654539D-01 -0.17556404438252D-17
   2   1   3   1 -0.11228138930935D+00 -0.22916955532335D-16
   3   1   3   1 -0.13035807919248D+00 -0.56423157974857D-18
   1   2   3   1 -0.24559858974766D+00 -0.21897864674971D-16
   2   2   3   1 -0.31154227014876D+00 -0.77946688267472D-16
   3   2   3   1 -0.52141909299214D+00 -0.11623068871984D-15
   1   1   1   2  0.31940172547963D+00  0.64126111579545D-16
   2   1   1   2  0.40933388591178D+00 -0.58574293683770D-16
   3   1   1   2 -0.24559858974766D+00  0.24527399050384D-16
   1   2   1   2 -0.16162176292926D+02  0.19726870592939D-15
   2   2   1   2 -0.11960498287682D+02 -0.23848391565655D-14
   3   2   1   2 -0.98826593574327D+01  0.21185189681997D-15
   1   1   2   2  0.59274853221925D+00 -0.19132704111964D-17
   2   1   2   2  0.23319548234916D+00 -0.55880781851061D-16
   3   1   2   2 -0.31154227014876D+00  0.80317584772035D-16
   1   2   2   2 -0.11960498287682D+02  0.26483431125829D-14
   2   2   2   2 -0.28014997984747D+02 -0.71576931020949D-17
   3   2   2   2 -0.11415008951943D+02  0.18689771393254D-14
   1   1   3   2 -0.21346371997786D+00  0.40187062937813D-16
   2   1   3   2 -0.27937665956643D+00  0.99293031923385D-16
   3   1   3   2 -0.52141909299215D+00  0.12931546167972D-15
   1   2   3   2 -0.98826593574327D+01 -0.89425367748752D-16
   2   2   3   2 -0.11415008951943D+02 -0.15591636752376D-14
   3   2   3   2 -0.19484976495838D+02  0.20951957671046D-15
 Band:    4
   1   1   1   1 -0.45872977433763D+00 -0.22255900290538D-17
   2   1   1   1 -0.17895691340196D+00  0.11792343060838D-16
   3   1   1   1 -0.15405049408146D+00 -0.45088436457893D-18
   1   2   1   1  0.26892368853685D+00  0.17033012006116D-16
   2   2   1   1  0.45986057406259D+00  0.93716420115930D-17
   3   2   1   1 -0.26143873701456D+00 -0.80061470629235D-16
   1   1   2   1 -0.17895691340196D+00 -0.12641143693061D-16
   2   1   2   1 -0.16862931598645D+00 -0.16438630623618D-17
   3   1   2   1 -0.61167450590519D-01 -0.53926195422629D-17
   1   2   2   1  0.63669603474460D+00 -0.26127143194004D-16
   2   2   2   1  0.39249851757225D+00 -0.11289632811673D-15
   3   2   2   1 -0.15735803012975D+00 -0.11091156613955D-15
   1   1   3   1 -0.15405049408146D+00 -0.30117366929599D-17
   2   1   3   1 -0.61167450590519D-01  0.43098169593738D-17
   3   1   3   1 -0.13824655459970D+00 -0.11877425411079D-17
   1   2   3   1 -0.33039424041151D+00 -0.59376930193188D-16
   2   2   3   1 -0.22639677900848D+00 -0.24202735623040D-16
   3   2   3   1 -0.48017882964741D+00 -0.10132845540436D-15
   1   1   1   2  0.26892368853685D+00 -0.18962341301725D-16
   2   1   1   2  0.63669603474460D+00  0.39074442148202D-16
   3   1   1   2 -0.33039424041151D+00  0.55740488710449D-16
   1   2   1   2 -0.29655312038054D+02 -0.44049458731037D-16
   2   2   1   2 -0.13461966902274D+02  0.34300276003054D-14
   3   2   1   2 -0.12921606354249D+02  0.29247877997404D-14
   1   1   2   2  0.45986057406259D+00  0.16948030778705D-16
   2   1   2   2  0.39249851757225D+00  0.11170932062899D-15
   3   1   2   2 -0.22639677900848D+00  0.37032644413428D-16
   1   2   2   2 -0.13461966902273D+02 -0.33916914582129D-14
   2   2   2   2 -0.17317741832288D+02 -0.17075138660352D-16
   3   2   2   2 -0.10529223150439D+02  0.79781636255189D-16
   1   1   3   2 -0.26143873701456D+00  0.97312366144600D-16
   2   1   3   2 -0.15735803012975D+00  0.90867153482600D-16
   3   1   3   2 -0.48017882964741D+00  0.95771494099537D-16
   1   2   3   2 -0.12921606354249D+02 -0.26587864067827D-14
   2   2   3   2 -0.10529223150439D+02 -0.11382254044658D-15
   3   2   3   2 -0.19571524123751D+02  0.21333460483308D-15
 Band:    5
   1   1   1   1 -0.26993297585834D+00 -0.78786968112206D-18
   2   1   1   1 -0.20971376403346D+00 -0.44297705559032D-17
   3   1   1   1 -0.98542907349496D-01 -0.28329662121798D-17
   1   2   1   1 -0.47098848960084D-01 -0.36434606065441D-16
   2   2   1   1  0.33112379876172D-01  0.11302278252569D-16
   3   2   1   1 -0.40566973751466D-01  0.32916441484131D-16
   1   1   2   1 -0.20971376403346D+00  0.68199387143772D-18
   2   1   2   1 -0.38507596982680D+00 -0.19373727998849D-17
   3   1   2   1 -0.21368666497276D+00 -0.64213369208001D-18
   1   2   2   1  0.33116084952871D-01  0.27472587201907D-16
   2   2   2   1  0.72015375350485D-01  0.78290077409523D-16
   3   2   2   1  0.78544320609882D-01  0.20760313654315D-15
   1   1   3   1 -0.98542907349496D-01 -0.15330717318874D-17
   2   1   3   1 -0.21368666497276D+00 -0.61249117852081D-17
   3   1   3   1 -0.31223061244555D+00 -0.41050988567537D-17
   1   2   3   1 -0.40561932938661D-01  0.88839429398767D-16
   2   2   3   1  0.78549325372181D-01  0.13195159654283D-15
   3   2   3   1  0.37978414411064D-01  0.20287178089900D-15
   1   1   1   2 -0.47098848960084D-01  0.38058083675197D-16
   2   1   1   2  0.33116084952871D-01 -0.29416051359823D-16
   3   1   1   2 -0.40561932938661D-01 -0.91984707577383D-16
   1   2   1   2 -0.26608800434650D+00  0.13725507165766D-17
   2   2   1   2 -0.96438411803962D-01  0.76506636304189D-16
   3   2   1   2 -0.21148450681999D+00 -0.11971017381872D-16
   1   1   2   2  0.33112379876172D-01 -0.89086690227471D-17
   2   1   2   2  0.72015375350485D-01 -0.76015555718128D-16
   3   1   2   2  0.78549325372181D-01 -0.12390995838583D-15
   1   2   2   2 -0.96438411803962D-01 -0.72974508914139D-16
   2   2   2   2 -0.39176004516953D+00 -0.83069315230617D-17
   3   2   2   2 -0.33714972713788D+00 -0.21272806306840D-15
   1   1   3   2 -0.40566973751466D-01 -0.30085207388154D-16
   2   1   3   2  0.78544320609882D-01 -0.21626915709629D-15
   3   1   3   2  0.37978414411064D-01 -0.20511833395952D-15
   1   2   3   2 -0.21148450681999D+00  0.19526710090057D-16
   2   2   3   2 -0.33714972713788D+00  0.20470951979410D-15
   3   2   3   2 -0.54862439271131D+00  0.66753773218050D-17
 Band:    6
   1   1   1   1 -0.70511888179104D+00  0.17043679327296D-16
   2   1   1   1 -0.90478526616998D+00  0.10204544728751D-15
   3   1   1   1  0.30578530254191D+00 -0.31920224859041D-16
   1   2   1   1  0.26672373654645D+00 -0.47781636774383D-15
   2   2   1   1 -0.35888249659296D+00 -0.74808552297137D-15
   3   2   1   1  0.10224344576933D+01 -0.78710113107132D-16
   1   1   2   1 -0.90478526616998D+00 -0.78399675531964D-16
   2   1   2   1 -0.17903867867346D+01  0.26760100144368D-16
   3   1   2   1  0.66821335785019D+00  0.68322259860683D-16
   1   2   2   1  0.53817742015930D+00 -0.92614540101138D-15
   2   2   2   1 -0.10084672225884D+01 -0.11994799684750D-14
   3   2   2   1  0.18797643291817D+01  0.10914104228666D-15
   1   1   3   1  0.30578530254191D+00  0.14686916030679D-16
   2   1   3   1  0.66821335785019D+00 -0.91178173392920D-16
   3   1   3   1 -0.10194996626042D+01 -0.28707217131869D-16
   1   2   3   1 -0.15679595994921D+00  0.37944450234856D-15
   2   2   3   1  0.70071196947736D+00  0.66313404759239D-15
   3   2   3   1 -0.11600160160228D+01  0.23494152857993D-16
   1   1   1   2  0.26672373654645D+00  0.49907260661562D-15
   2   1   1   2  0.53817742015930D+00  0.95154656914078D-15
   3   1   1   2 -0.15679595994921D+00 -0.38536404504001D-15
   1   2   1   2 -0.12827347654764D+01 -0.91119569300881D-17
   2   2   1   2 -0.35986550016761D+00  0.91532603741786D-15
   3   2   1   2 -0.98171838096162D+00 -0.85359406446373D-15
   1   1   2   2 -0.35888249659296D+00  0.69870519621234D-15
   2   1   2   2 -0.10084672225884D+01  0.11287359884786D-14
   3   1   2   2  0.70071196947736D+00 -0.57369753275771D-15
   1   2   2   2 -0.35986550016761D+00 -0.85952033047920D-15
   2   2   2   2 -0.21684343560677D+01 -0.12381207644958D-15
   3   2   2   2  0.76178602632482D+00 -0.12169161416943D-14
   1   1   3   2  0.10224344576933D+01  0.74184839586426D-16
   2   1   3   2  0.18797643291817D+01 -0.24445794374233D-16
   3   1   3   2 -0.11600160160228D+01 -0.10713145661930D-15
   1   2   3   2 -0.98171838096162D+00  0.80376565727560D-15
   2   2   3   2  0.76178602632482D+00  0.14045745970926D-14
   3   2   3   2 -0.39354648893463D+01 -0.10942310425810D-15
 Band:    7
   1   1   1   1 -0.16948659843274D+01  0.19539991301973D-16
   2   1   1   1 -0.53266946818852D+00  0.54553686363505D-16
   3   1   1   1 -0.14878376290339D+01  0.40421047517686D-16
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   2   2   1   1 -0.34877419588255D+00 -0.42194284522983D-16
   3   2   1   1 -0.25418943975495D+01 -0.21338792820409D-15
   1   1   2   1 -0.53266946818852D+00 -0.10710837497149D-15
   2   1   2   1 -0.38200858652374D+00 -0.18930981230342D-16
   3   1   2   1 -0.52349460274266D+00 -0.90840948400794D-16
   1   2   2   1 -0.62908092301236D+00 -0.26328918022568D-15
   2   2   2   1  0.10120034641826D+00  0.86508897653735D-17
   3   2   2   1 -0.68403358438235D+00 -0.27495515324998D-15
   1   1   3   1 -0.14878376290339D+01 -0.20215373022466D-15
   2   1   3   1 -0.52349460274266D+00 -0.37943423207408D-16
   3   1   3   1 -0.15649520614175D+01 -0.17206203774050D-15
   1   2   3   1 -0.23242936356074D+01 -0.48138915271535D-15
   2   2   3   1 -0.46835504449970D+00  0.82568189363198D-16
   3   2   3   1 -0.24089210819881D+01 -0.58271970419538D-15
   1   1   1   2 -0.23313787216574D+01  0.15969366264470D-15
   2   1   1   2 -0.62908092301236D+00  0.11361845844585D-15
   3   1   1   2 -0.23242936356074D+01  0.23233901984949D-16
   1   2   1   2 -0.59175609985776D+01 -0.17397209703656D-15
   2   2   1   2 -0.16745728176763D+01  0.30476097211444D-15
   3   2   1   2 -0.56666562119095D+01 -0.47571572603464D-15
   1   1   2   2 -0.34877419588255D+00 -0.31465103468570D-16
   2   1   2   2  0.10120034641826D+00 -0.59157217787604D-16
   3   1   2   2 -0.46835504449970D+00 -0.26263746778211D-15
   1   2   2   2 -0.16745728176763D+01 -0.53987910706387D-15
   2   2   2   2 -0.13386904198796D+01 -0.46000403910413D-16
   3   2   2   2 -0.16178626568605D+01 -0.56919004692889D-15
   1   1   3   2 -0.25418943975495D+01 -0.16301572586383D-16
   2   1   3   2 -0.68403358438235D+00  0.57148307099623D-16
   3   1   3   2 -0.24089210819881D+01 -0.35052129181514D-16
   1   2   3   2 -0.56666562119096D+01 -0.28753211020905D-15
   2   2   3   2 -0.16178626568605D+01  0.24256710150626D-15
   3   2   3   2 -0.63778265412533D+01 -0.60794942756230D-15
 Band:    8
   1   1   1   1 -0.31023841301517D+01 -0.17313522848467D-15
   2   1   1   1 -0.20275919929007D+01  0.28955387197503D-15
   3   1   1   1 -0.14094832983729D+01  0.12547856083375D-15
   1   2   1   1 -0.35770566512272D+01 -0.97136361962584D-15
   2   2   1   1 -0.18346921690813D+01 -0.20964347082999D-14
   3   2   1   1 -0.27552905570881D+01 -0.11923161343841D-14
   1   1   2   1 -0.20275919929007D+01 -0.23957405764758D-15
   2   1   2   1 -0.16646942373900D+01  0.10301551177036D-15
   3   1   2   1 -0.10710355311261D+01  0.70206325833173D-17
   1   2   2   1 -0.24494623887163D+01 -0.95069453340518D-15
   2   2   2   1 -0.12179711158689D+01 -0.15305889592050D-14
   3   2   2   1 -0.19520768651329D+01 -0.81898059246978D-15
   1   1   3   1 -0.14094832983729D+01 -0.11431127845714D-15
   2   1   3   1 -0.10710355311261D+01  0.87259428402007D-16
   3   1   3   1 -0.93348641465343D+00  0.16186640803352D-16
   1   2   3   1 -0.17916355598268D+01 -0.42654694575419D-15
   2   2   3   1 -0.99042521276008D+00 -0.84879032886162D-15
   3   2   3   1 -0.14619287218728D+01 -0.46728584238533D-15
   1   1   1   2 -0.35770566512272D+01  0.77751292986664D-15
   2   1   1   2 -0.24494623887163D+01  0.11409186516007D-14
   3   1   1   2 -0.17916355598268D+01  0.50011959227799D-15
   1   2   1   2 -0.63474967429387D+01 -0.26570576522420D-16
   2   2   1   2 -0.32021402250487D+01 -0.20838264111218D-14
   3   2   1   2 -0.41479127576905D+01 -0.81221205806739D-15
   1   1   2   2 -0.18346921690813D+01  0.18808766816849D-14
   2   1   2   2 -0.12179711158689D+01  0.15270200917609D-14
   3   1   2   2 -0.99042521276008D+00  0.80668855621834D-15
   1   2   2   2 -0.32021402250487D+01  0.18238686114776D-14
   2   2   2   2 -0.26184765825411D+01 -0.12385823974521D-15
   3   2   2   2 -0.25178767482301D+01  0.92315219833402D-15
   1   1   3   2 -0.27552905570880D+01  0.60065811501278D-15
   2   1   3   2 -0.19520768651329D+01  0.63632323135031D-15
   3   1   3   2 -0.14619287218728D+01  0.29710453542509D-15
   1   2   3   2 -0.41479127576905D+01  0.21294344766502D-15
   2   2   3   2 -0.25178767482301D+01 -0.13899929249056D-14
   3   2   3   2 -0.38567507770860D+01 -0.45726819547639D-15
