
 **** 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        -2
       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
  dfpt_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  0.10000000000000D-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  0.00000000E+00  0.00000000E+00 1.0
 K-point:  0.00000000E+00  0.00000000E+00  0.00000000E+00
 Band:    1
   1   1   1   1 -0.21048882779639D-02 -0.15293382675407D-19
   2   1   1   1 -0.58912512667413D-03  0.12848985384557D-10
   3   1   1   1 -0.58912516537835D-03 -0.22420626148734D-10
   1   2   1   1  0.10228556975004D-07 -0.19084024434519D-08
   2   2   1   1  0.96464148622659D-09  0.28544115708226D-08
   3   2   1   1  0.64286264875425D-11  0.44502113153398D-08
   1   1   2   1 -0.58912512667413D-03 -0.12848985385899D-10
   2   1   2   1 -0.11782500491174D-02  0.18288470841907D-20
   3   1   2   1 -0.58912505863586D-03 -0.12252615758291D-10
   1   2   2   1  0.89436420788710D-09 -0.67726462627113D-09
   2   2   2   1  0.20654823819970D-09  0.10817045589329D-08
   3   2   2   1 -0.97946082226254D-09 -0.20606038522632D-09
   1   1   3   1 -0.58912516537835D-03  0.22420626148072D-10
   2   1   3   1 -0.58912505863586D-03  0.12252615762040D-10
   3   1   3   1 -0.11782501418391D-02  0.21451117204618D-21
   1   2   3   1 -0.38211158955560D-08  0.25601778158406D-08
   2   2   3   1  0.19397444970016D-08  0.29560635063895D-08
   3   2   3   1  0.19599769426371D-11  0.53202058179942D-08
   1   1   1   2  0.10228556974068D-07  0.19084024467046D-08
   2   1   1   2  0.89436420793433D-09  0.67726462632534D-09
   3   1   1   2 -0.38211158957416D-08 -0.25601778140517D-08
   1   2   1   2 -0.32996007025363D+01 -0.10429255290469D-16
   2   2   1   2 -0.32217452229225D+01 -0.13212855109636D-05
   3   2   1   2 -0.32217431914378D+01 -0.53914493413644D-06
   1   1   2   2  0.96464148563783D-09 -0.28544115714731D-08
   2   1   2   2  0.20654823800108D-09 -0.10817045591497D-08
   3   1   2   2  0.19397444967574D-08 -0.29560635069316D-08
   1   2   2   2 -0.32217452229225D+01  0.13212855109503D-05
   2   2   2   2 -0.64434876629910D+01  0.44391921430802D-17
   3   2   2   2 -0.32217437460717D+01  0.10193663622933D-06
   1   1   3   2  0.64286263658794D-11 -0.44502113133883D-08
   2   1   3   2 -0.97946082152141D-09  0.20606038154004D-09
   3   1   3   2  0.19599766870056D-11 -0.53202058123564D-08
   1   2   3   2 -0.32217431914377D+01  0.53914493410710D-06
   2   2   3   2 -0.32217437460717D+01 -0.10193663625313D-06
   3   2   3   2 -0.64434875729497D+01 -0.64463014798412D-16
 Band:    2
   1   1   1   1 -0.12164928337345D+00 -0.18721413367790D-17
   2   1   1   1 -0.75054766673979D-01  0.11612114183760D-05
   3   1   1   1 -0.14411645166459D+00  0.20072487098991D-07
   1   2   1   1  0.14751900122307D-06 -0.14456118601703D-06
   2   2   1   1  0.28092706373860D-07 -0.15297898684798D-07
   3   2   1   1 -0.58573933745823D-07  0.44336323650612D-07
   1   1   2   1 -0.75054766673979D-01 -0.11612114183781D-05
   2   1   2   1 -0.12091637285399D+00 -0.12648716531569D-17
   3   1   2   1 -0.17184800980282D+00 -0.38786223106446D-05
   1   2   2   1 -0.91716812149189D-08  0.13325879631536D-08
   2   2   2   1  0.16890479119198D-07 -0.86190925317059D-08
   3   2   2   1 -0.84365495396741D-08 -0.19221846572770D-07
   1   1   3   1 -0.14411645166459D+00 -0.20072487103430D-07
   2   1   3   1 -0.17184800980282D+00  0.38786223106425D-05
   3   1   3   1 -0.47069518738179D+00 -0.45218324493579D-18
   1   2   3   1 -0.71558944446504D-09 -0.92523748298351D-08
   2   2   3   1  0.15673923739738D-07 -0.13794088057559D-07
   3   2   3   1 -0.46564163436791D-07 -0.16624825013162D-07
   1   1   1   2  0.14751900123991D-06  0.14456118595935D-06
   2   1   1   2 -0.91716812099647D-08 -0.13325879757303D-08
   3   1   1   2 -0.71558942574095D-09  0.92523747413642D-08
   1   2   1   2 -0.22832242260170D+02  0.65370773555975D-16
   2   2   1   2 -0.10682973080968D+02 -0.95396061871560D-04
   3   2   1   2 -0.97039807091691D+01 -0.53636410058336D-04
   1   1   2   2  0.28092706394660D-07  0.15297898744646D-07
   2   1   2   2  0.16890479119258D-07  0.86190925750740D-08
   3   1   2   2  0.15673923751657D-07  0.13794088038477D-07
   1   2   2   2 -0.10682973080968D+02  0.95396061871464D-04
   2   2   2   2 -0.19187071589140D+02  0.16614905955440D-15
   3   2   2   2 -0.12123030199719D+02  0.33727005404731D-03
   1   1   3   2 -0.58573933714511D-07 -0.44336323709593D-07
   2   1   3   2 -0.84365495460153D-08  0.19221846640424D-07
   3   1   3   2 -0.46564163471641D-07  0.16624825124184D-07
   1   2   3   2 -0.97039807091691D+01  0.53636410058612D-04
   2   2   3   2 -0.12123030199719D+02 -0.33727005404723D-03
   3   2   3   2 -0.29829191569651D+02 -0.49018564281215D-15
 Band:    3
   1   1   1   1 -0.10015594403530D+00 -0.58439979404626D-18
   2   1   1   1 -0.91089865420480D-01 -0.34975734135584D-05
   3   1   1   1 -0.48571306512280D-01  0.41160461429188D-06
   1   2   1   1  0.14909615869654D-06 -0.13650534602151D-06
   2   2   1   1 -0.64685246370782D-07  0.59369863146357D-07
   3   2   1   1 -0.26575439604652D-08  0.44733237166555D-09
   1   1   2   1 -0.91089865420480D-01  0.34975734135582D-05
   2   1   2   1 -0.41889756498576D+00  0.10113308692420D-17
   3   1   2   1 -0.92933013051221D-01  0.47780722720127D-05
   1   2   2   1 -0.35691421267597D-07 -0.46944193116127D-08
   2   2   2   1  0.68263620824832D-07 -0.19851019890382D-08
   3   2   2   1 -0.10175375009830D-07 -0.13119260300516D-07
   1   1   3   1 -0.48571306512280D-01 -0.41160461429173D-06
   2   1   3   1 -0.92933013051221D-01 -0.47780722720103D-05
   3   1   3   1 -0.87684991176554D-01 -0.29174991076990D-18
   1   2   3   1 -0.53887019524919D-07  0.16653741606240D-07
   2   2   3   1  0.13837401227776D-07  0.14283820685274D-07
   3   2   3   1 -0.28773570508757D-07  0.17131510278087D-07
   1   1   1   2  0.14909615869696D-06  0.13650534599202D-06
   2   1   1   2 -0.35691421253023D-07  0.46944193671239D-08
   3   1   1   2 -0.53887019519547D-07 -0.16653741614046D-07
   1   2   1   2 -0.21396205311040D+02  0.26598465082208D-15
   2   2   1   2 -0.76324651248238D+01  0.37977138228081D-03
   3   2   1   2 -0.94534976233350D+01  0.11806097361136D-04
   1   1   2   2 -0.64685246372916D-07 -0.59369863227021D-07
   2   1   2   2  0.68263620807653D-07  0.19851017531158D-08
   3   1   2   2  0.13837401215407D-07 -0.14283820678335D-07
   1   2   2   2 -0.76324651248238D+01 -0.37977138228054D-03
   2   2   2   2 -0.28957420878830D+02 -0.62295503973939D-15
   3   2   2   2 -0.10154734641252D+02 -0.41443155301676D-03
   1   1   3   2 -0.26575439509311D-08 -0.44733239746957D-09
   2   1   3   2 -0.10175374999266D-07  0.13119260510418D-07
   3   1   3   2 -0.28773570508465D-07 -0.17131510049537D-07
   1   2   3   2 -0.94534976233350D+01 -0.11806097360930D-04
   2   2   3   2 -0.10154734641252D+02  0.41443155301675D-03
   3   2   3   2 -0.18135401648385D+02  0.13674910182057D-15
 Band:    4
   1   1   1   1 -0.42687470471351D+00 -0.91943441190984D-18
   2   1   1   1 -0.16975432107924D+00  0.23337267014292D-05
   3   1   1   1 -0.14321120072830D+00 -0.42621440052704D-06
   1   2   1   1  0.25899550813821D-06 -0.28331260566034D-06
   2   2   1   1  0.33788912785689D-08 -0.84467390783216D-07
   3   2   1   1  0.11036126076919D-06 -0.68889192745246D-07
   1   1   2   1 -0.16975432107924D+00 -0.23337267014307D-05
   2   1   2   1 -0.13198396550303D+00 -0.11311264742744D-17
   3   1   2   1 -0.71117940389866D-01 -0.89153237090104D-06
   1   2   2   1 -0.27586913288584D-07  0.10852383030419D-07
   2   2   2   1 -0.92455053014366D-08 -0.51151760806657D-08
   3   2   2   1 -0.18424060216375D-08 -0.11978073652733D-07
   1   1   3   1 -0.14321120072830D+00  0.42621440052619D-06
   2   1   3   1 -0.71117940389866D-01  0.89153237090046D-06
   3   1   3   1 -0.11341777093363D+00 -0.10170764657768D-17
   1   2   3   1 -0.56021172458240D-07  0.30193808963491D-07
   2   2   3   1 -0.16730259574600D-07  0.83268678718711D-08
   3   2   3   1 -0.15874903003535D-08  0.17606083061719D-07
   1   1   1   2  0.25899550811796D-06  0.28331260567421D-06
   2   1   1   2 -0.27586913297493D-07 -0.10852383065113D-07
   3   1   1   2 -0.56021172459833D-07 -0.30193808963491D-07
   1   2   1   2 -0.37591790878453D+02 -0.50297165809051D-15
   2   2   1   2 -0.19193065429082D+02 -0.28443560344843D-03
   3   2   1   2 -0.18351025019251D+02  0.41934880486937D-04
   1   1   2   2  0.33788913015683D-08  0.84467390604540D-07
   2   1   2   2 -0.92455053125301D-08  0.51151760422849D-08
   3   1   2   2 -0.16730259582734D-07 -0.83268678952898D-08
   1   2   2   2 -0.19193065429082D+02  0.28443560344867D-03
   2   2   2   2 -0.26872514856467D+02  0.40612752249473D-15
   3   2   2   2 -0.15230738500257D+02  0.77517099694481D-04
   1   1   3   2  0.11036126078600D-06  0.68889192680194D-07
   2   1   3   2 -0.18424060310163D-08  0.11978073618038D-07
   3   1   3   2 -0.15874903106813D-08 -0.17606083031578D-07
   1   2   3   2 -0.18351025019251D+02 -0.41934880486375D-04
   2   2   3   2 -0.15230738500257D+02 -0.77517099693805D-04
   3   2   3   2 -0.27052413457091D+02  0.25042089687232D-15
 Band:    5
   1   1   1   1 -0.31829844477903D+00 -0.54256858416804D-17
   2   1   1   1 -0.88654533912542D-01  0.91079106720393D-09
   3   1   1   1 -0.88654534994518D-01 -0.22009740430156D-08
   1   2   1   1 -0.12937254227368D-07  0.13151357823940D-08
   2   2   1   1 -0.59667602620780D-08 -0.32544174781261D-08
   3   2   1   1 -0.10799381467142D-07 -0.20803392146961D-08
   1   1   2   1 -0.88654533912542D-01 -0.91079106983385D-09
   2   1   2   1 -0.17730906676511D+00 -0.84128302740834D-18
   3   1   2   1 -0.88654532790987D-01  0.32042468432924D-09
   1   2   2   1 -0.13206919199917D-07  0.10241616930397D-07
   2   2   2   1 -0.33589114385770D-08 -0.32318153847521D-08
   3   2   2   1 -0.40108837054707D-08 -0.27620741830867D-08
   1   1   3   1 -0.88654534994518D-01  0.22009740439929D-08
   2   1   3   1 -0.88654532790987D-01 -0.32042468356283D-09
   3   1   3   1 -0.17730906620628D+00  0.47381773380446D-18
   1   2   3   1  0.13714183671860D-07  0.80659762194055D-08
   2   2   3   1 -0.73106772103419D-09 -0.30260155058776D-09
   3   2   3   1 -0.36203456298081D-09  0.12483868400831D-08
   1   1   1   2 -0.12937254219333D-07 -0.13151357898614D-08
   2   1   1   2 -0.13206919196739D-07 -0.10241616940371D-07
   3   1   1   2  0.13714183672871D-07 -0.80659762233086D-08
   1   2   1   2 -0.33746215486285D+00  0.14727495857170D-17
   2   2   1   2 -0.32849255946623D+00 -0.83064673281859D-07
   3   2   1   2 -0.32849242537827D+00 -0.37811707225305D-07
   1   1   2   2 -0.59667602533037D-08  0.32544174653868D-08
   2   1   2   2 -0.33589114323945D-08  0.32318153691396D-08
   3   1   2   2 -0.73106772031576D-09  0.30260154972039D-09
   1   2   2   2 -0.32849255946623D+00  0.83064673279453D-07
   2   2   2   2 -0.65698496994601D+00 -0.63576169234685D-17
   3   2   2   2 -0.32849246662294D+00  0.10014469481009D-07
   1   1   3   2 -0.10799381460603D-07  0.20803392139100D-08
   2   1   3   2 -0.40108837045962D-08  0.27620741752804D-08
   3   1   3   2 -0.36203455692674D-09 -0.12483868461546D-08
   1   2   3   2 -0.32849242537827D+00  0.37811707227897D-07
   2   2   3   2 -0.32849246662294D+00 -0.10014469483737D-07
   3   2   3   2 -0.65698493651829D+00  0.10146402120777D-17
 Band:    6
   1   1   1   1 -0.59335449903293D+00 -0.11280930375321D-16
   2   1   1   1 -0.11826617253695D+00  0.50490546962867D-05
   3   1   1   1 -0.26663724630119D+00 -0.27679129199459D-04
   1   2   1   1 -0.14888476865825D-06 -0.13213345748326D-06
   2   2   1   1 -0.20429333090929D-06 -0.85785957974413D-07
   3   2   1   1  0.70455998332818D-07 -0.12872257563286D-06
   1   1   2   1 -0.11826617253695D+00 -0.50490546962920D-05
   2   1   2   1 -0.23566198869819D+00 -0.35108523046956D-18
   3   1   2   1 -0.11791796092201D+00 -0.24749805335171D-05
   1   2   2   1 -0.36833043089124D-08 -0.54635283827697D-07
   2   2   2   1 -0.78879644943414D-07 -0.12359221518237D-06
   3   2   2   1  0.10161365442710D-06 -0.47017906109736D-07
   1   1   3   1 -0.26663724630119D+00  0.27679129199439D-04
   2   1   3   1 -0.11791796092201D+00  0.24749805335155D-05
   3   1   3   1 -0.38214988476967D+00 -0.60390008067883D-17
   1   2   3   1 -0.18127690267932D-06 -0.21403483922494D-06
   2   2   3   1 -0.47847922245225D-07 -0.61943211817229D-07
   3   2   3   1  0.98233445545894D-07 -0.27474170640504D-06
   1   1   1   2 -0.14888476866570D-06  0.13213345742514D-06
   2   1   1   2 -0.36833043100859D-08  0.54635283817722D-07
   3   1   1   2 -0.18127690268406D-06  0.21403483908182D-06
   1   2   1   2 -0.18305444053910D+01 -0.15882714793965D-16
   2   2   1   2 -0.83531917642396D+00 -0.18277477926680D-05
   3   2   1   2 -0.12876762079857D+01 -0.73266993782791D-04
   1   1   2   2 -0.20429333090723D-06  0.85785958091724D-07
   2   1   2   2 -0.78879644942548D-07  0.12359221512469D-06
   3   1   2   2 -0.47847922250073D-07  0.61943211847153D-07
   1   2   2   2 -0.83531917642396D+00  0.18277477926545D-05
   2   2   2   2 -0.16853645759781D+01 -0.29220095581432D-16
   3   2   2   2 -0.83948965640826D+00  0.47323688150230D-04
   1   1   3   2  0.70455998302830D-07  0.12872257547543D-06
   2   1   3   2  0.10161365444000D-06  0.47017906091955D-07
   3   1   3   2  0.98233445520907D-07  0.27474170626561D-06
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   3   2   3   2 -0.29174099648890D+01 -0.19669799101139D-16
 Band:    7
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   2   1   1   1 -0.17692010162203D+00 -0.37994572477041D-04
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   1   2   2   1 -0.17783312605368D-06 -0.57729273892498D-07
   2   2   2   1 -0.37635649301036D-06 -0.13791119531439D-06
   3   2   2   1 -0.20276587620361D-06 -0.98341731293028D-07
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   2   2   3   1 -0.27492223687255D-06 -0.89684378819233D-07
   3   2   3   1 -0.19183434823724D-06 -0.77765660844858D-07
   1   1   1   2 -0.46841482269372D-07  0.97927077722000D-07
   2   1   1   2 -0.17783312607620D-06  0.57729273958418D-07
   3   1   1   2 -0.90791548403789D-07  0.33181746230890D-07
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   2   2   1   2 -0.14483976541421D+01 -0.11282596818679D-03
   3   2   1   2 -0.14238266120640D+01 -0.75480349415714D-04
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   2   1   2   2 -0.37635649303192D-06  0.13791119541154D-06
   3   1   2   2 -0.27492223688669D-06  0.89684378949337D-07
   1   2   2   2 -0.14483976541421D+01  0.11282596818685D-03
   2   2   2   2 -0.28923565549364D+01  0.35981959599363D-17
   3   2   2   2 -0.14725196401429D+01 -0.34775363401542D-04
   1   1   3   2 -0.14761471461116D-06  0.52944557373674D-07
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   3   1   3   2 -0.19183434824896D-06  0.77765660921186D-07
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   2   2   3   2 -0.14725196401429D+01  0.34775363401519D-04
   3   2   3   2 -0.23137991840019D+01 -0.21086038188949D-16
 Band:    8
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   2   1   1   1 -0.25777563467357D+00  0.32968689390144D-04
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   2   2   1   1 -0.25211798053312D-06 -0.17097367473184D-07
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   1   1   2   1 -0.25777563467357D+00 -0.32968689390154D-04
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   3   1   2   1 -0.25147083116155D+00  0.66022223472421D-06
   1   2   2   1 -0.70900747478337D-07  0.19036120830270D-06
   2   2   2   1 -0.19032888134539D-06  0.14429600469351D-07
   3   2   2   1 -0.49445168808040D-06 -0.84745743507766D-07
   1   1   3   1 -0.16694585837914D+00 -0.46255519962734D-04
   2   1   3   1 -0.25147083116155D+00 -0.66022223472071D-06
   3   1   3   1 -0.40545898181608D+00 -0.53881883357214D-18
   1   2   3   1 -0.11490477706893D-07  0.33016576963737D-07
   2   2   3   1 -0.44271748338753D-06 -0.78773766001503D-07
   3   2   3   1 -0.42755690047757D-06 -0.84838461601386D-07
   1   1   1   2 -0.74376950631542D-07 -0.69038087308083D-07
   2   1   1   2 -0.70900747484705D-07 -0.19036120832717D-06
   3   1   1   2 -0.11490477699320D-07 -0.33016577084382D-07
   1   2   1   2 -0.22259031713669D+01 -0.43637443376647D-16
   2   2   1   2 -0.17971504490213D+01  0.11553960528283D-03
   3   2   1   2 -0.13693664780272D+01  0.14922701604490D-03
   1   1   2   2 -0.25211798055146D-06  0.17097367327468D-07
   2   1   2   2 -0.19032888134692D-06 -0.14429600667110D-07
   3   1   2   2 -0.44271748336663D-06  0.78773765895684D-07
   1   2   2   2 -0.17971504490213D+01 -0.11553960528287D-03
   2   2   2   2 -0.35840155455496D+01  0.33034284942918D-16
   3   2   2   2 -0.17688593204692D+01 -0.12503597571649D-04
   1   1   3   2 -0.35701653847164D-06  0.29989990607202D-07
   2   1   3   2 -0.49445168806879D-06  0.84745743457459D-07
   3   1   3   2 -0.42755690044634D-06  0.84838461466077D-07
   1   2   3   2 -0.13693664780272D+01 -0.14922701604495D-03
   2   2   3   2 -0.17688593204692D+01  0.12503597571743D-04
   3   2   3   2 -0.29305282678047D+01  0.41098038600779D-17
