
 **** 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  5.00000000E-01  2.50000000E-01   1.0
   1   1   1   1  0.56058012605821D+01 -0.47720399213800D-19
   1   1   2   1  0.15463312606818D-13 -0.18963486258833D-14
   1   1   3   1  0.30609060689012D-07  0.26632228514047D-11
   1   1   1   2 -0.34002091006116D-11  0.32455715908711D-11
   1   1   2   2 -0.28714005752206D+01  0.28714005752932D+01
   1   1   3   2  0.11700899160155D-06 -0.11700685685820D-06
   1   1   1   3  0.12459520783171D-10  0.12469951051926D-10
   1   1   2   3  0.33532085089242D-11  0.13559619038394D-10
   1   1   3   3 -0.21727695473969D-12 -0.21460184344640D-12
   1   1   1   4 -0.97945589302925D-13 -0.11807337390673D-12
   1   1   2   4 -0.25897673104165D-11 -0.25981392253847D-11
   1   1   3   4 -0.10044025604796D+00 -0.10044025604091D+00
   1   1   1   5  0.13821024188865D-13  0.18012252850210D-14
   1   1   2   5  0.12021843673649D+00  0.92918010545986D-11
   1   1   3   5  0.48646826616469D-08 -0.10608256926921D-10
   2   1   1   1  0.15463312606818D-13  0.18963486226837D-14
   2   1   2   1  0.56058012605821D+01 -0.31240020525758D-19
   2   1   3   1  0.30609041953470D-07  0.26736927208905D-11
   2   1   1   2 -0.28713946736517D+01  0.28713946736580D+01
   2   1   2   2  0.26171724323990D-14 -0.53550425161387D-15
   2   1   3   2  0.11700898154274D-06 -0.11700686629785D-06
   2   1   1   3  0.77970329588136D-11  0.78113356796736D-11
   2   1   2   3 -0.20152510413852D-10 -0.33332983207155D-11
   2   1   3   3 -0.10044151378372D+00 -0.10044151378331D+00
   2   1   1   4  0.44221761975641D-14  0.30777477799493D-14
   2   1   2   4  0.39238049882499D-14 -0.24766268126066D-14
   2   1   3   4  0.43815367349968D-15  0.48938222553499D-15
   2   1   1   5  0.12023050233714D+00 -0.46181191982337D-12
   2   1   2   5 -0.17848046901914D-14  0.61142008036537D-19
   2   1   3   5  0.48646740988493D-08 -0.10607729498093D-10
   3   1   1   1 -0.41751214421328D-13  0.43734566997513D-14
   3   1   2   1  0.30609041953470D-07 -0.26736927342387D-11
   3   1   3   1  0.43523285207891D+01 -0.97953387290303D-17
   3   1   1   2  0.43975220470844D-11 -0.33165424474318D-11
   3   1   2   2 -0.10671180073811D-06  0.10671455640908D-06
   3   1   3   2 -0.30496429835995D-08  0.30503754286330D-08
   3   1   1   3 -0.57961788040264D-10 -0.57947497876521D-10
   3   1   2   3 -0.39046882293896D-01 -0.39046882295736D-01
   3   1   3   3  0.54403209600461D-13  0.28342812266809D-13
   3   1   1   4 -0.39045043420010D-01 -0.39045043423791D-01
   3   1   2   4  0.35505659634874D-06  0.35505288650254D-06
   3   1   3   4  0.25038271564088D-07  0.25036178229615D-07
   3   1   1   5  0.10056806648763D-12 -0.15679837036992D-14
   3   1   2   5  0.10687445244637D-07  0.22648489561925D-12
   3   1   3   5 -0.11409655558059D-07  0.17484395544183D-10
   1   2   1   1 -0.34550987986377D-13 -0.42517709522702D-13
   1   2   2   1 -0.28713946736517D+01 -0.28713946736580D+01
   1   2   3   1 -0.10671179922644D-06 -0.10671455499479D-06
   1   2   1   2  0.16070650588205D+02 -0.29742521169371D-14
   1   2   2   2 -0.88487538621538D-12  0.69814356567537D-12
   1   2   3   2 -0.42885543064916D-06  0.16321814183894D-11
   1   2   1   3  0.41124501424652D-13 -0.13377745282131D-09
   1   2   2   3  0.62363226581898D-12  0.27864244729758D-11
   1   2   3   3  0.18185205126088D-11  0.26576022253440D+00
   1   2   1   4  0.37132148079870D-12 -0.66035429933188D-11
   1   2   2   4  0.16169912724016D-13 -0.65792933603486D-11
   1   2   3   4 -0.20581574245103D-12  0.11955895138361D-11
   1   2   1   5 -0.14854700537078D+01 -0.14854700537021D+01
   1   2   2   5  0.96964693064726D-12  0.13117791358313D-11
   1   2   3   5  0.35994783042001D-09  0.35706753019777D-09
   2   2   1   1 -0.28714005752206D+01 -0.28714005752932D+01
   2   2   2   1  0.26171724323990D-14  0.53550425161387D-15
   2   2   3   1 -0.10671180073811D-06 -0.10671455640908D-06
   2   2   1   2 -0.88487538621538D-12 -0.70196247346497D-12
   2   2   2   2  0.16070650588206D+02 -0.29742283851918D-14
   2   2   3   2 -0.42885542997093D-06  0.16468825983402D-11
   2   2   1   3 -0.33440531232963D-13  0.12720998176046D-09
   2   2   2   3  0.41783105375183D-12  0.23202742077400D-10
   2   2   3   3 -0.45305280168102D-13  0.77943983142166D-12
   2   2   1   4 -0.96068918366804D-16  0.15047662646627D-14
   2   2   2   4 -0.11905138184583D-14 -0.17946693464745D-13
   2   2   3   4  0.18185205126088D-11  0.26576022253439D+00
   2   2   1   5 -0.45188477297868D-13 -0.46501888055805D-13
   2   2   2   5 -0.14854700537078D+01 -0.14854700537021D+01
   2   2   3   5  0.35994409716774D-09  0.35706530921527D-09
   3   2   1   1  0.11341711956312D-11  0.11289930094958D-11
   3   2   2   1  0.11700898154274D-06  0.11700686629785D-06
   3   2   3   1 -0.41673315233136D-06 -0.41673632256623D-06
   3   2   1   2 -0.57795603585194D-11 -0.42207645339304D-12
   3   2   2   2 -0.42885542997093D-06 -0.16509283315208D-11
   3   2   3   2  0.85088845383389D+01 -0.26370071834467D-14
   3   2   1   3  0.14031432915629D-11 -0.24899294121537D+01
   3   2   2   3 -0.77805026649901D-13  0.34359892145940D-10
   3   2   3   3 -0.10252491126808D-12  0.58868846216471D-12
   3   2   1   4 -0.59347195650702D-13 -0.70336595112825D-07
   3   2   2   4 -0.13721015285935D-12 -0.24899403000781D+01
   3   2   3   4  0.40936781873832D-13 -0.37972198500323D-07
   3   2   1   5 -0.24405939830483D-12 -0.25302234657355D-12
   3   2   2   5 -0.62862243590036D-07 -0.62862734718615D-07
   3   2   3   5  0.47547208798687D+00  0.47547208798312D+00
   1   3   1   1  0.70665478788108D-12 -0.72459415421827D-12
   1   3   2   1  0.77970329588136D-11 -0.78113356796736D-11
   1   3   3   1  0.35505659970117D-06 -0.35505288550174D-06
   1   3   1   2  0.11833923032507D-13  0.85724483419849D-11
   1   3   2   2 -0.33440531232963D-13 -0.12720998176046D-09
   1   3   3   2 -0.16716355775503D-12  0.24899403000780D+01
   1   3   1   3  0.10314571495482D+02  0.29256279313392D-16
   1   3   2   3  0.47205309205286D-10 -0.15003784700249D-12
   1   3   3   3  0.67856575540014D-12  0.61390431682734D-14
   1   3   1   4  0.76496206399615D-10  0.76403476063022D-14
   1   3   2   4  0.53671269210478D+01 -0.91381851715832D-12
   1   3   3   4 -0.25027973684764D-10  0.41358836179995D-14
   1   3   1   5 -0.28955295319688D-12  0.27750564198757D-12
   1   3   2   5 -0.67306283155304D-10  0.67306613304619D-10
   1   3   3   5  0.26409421596893D+01 -0.26409421596893D+01
   2   3   1   1  0.12884439472119D-12 -0.11116644155047D-12
   2   3   2   1 -0.20152510413852D-10  0.33332983207155D-11
   2   3   3   1 -0.39045043420025D-01  0.39045043423783D-01
   2   3   1   2  0.28693261416710D-12  0.11822464061066D-10
   2   3   2   2  0.41783105375183D-12 -0.23202742077400D-10
   2   3   3   2 -0.56809570230750D-13  0.70336600999772D-07
   2   3   1   3  0.49186041239341D-10 -0.67499856138385D-14
   2   3   2   3  0.40934898018013D+01  0.19709670855048D-15
   2   3   3   3  0.13998997652044D-12  0.62927716062335D-14
   2   3   1   4  0.26896145704382D+01 -0.43421033659345D-11
   2   3   2   4  0.40892095160920D-10  0.16105417423850D-12
   2   3   3   4 -0.33821701080021D-11  0.11385359881554D-12
   2   3   1   5 -0.24728986231880D-13  0.30220442939732D-13
   2   3   2   5  0.36210152740888D-11 -0.33323186342639D-11
   2   3   3   5  0.20610436472891D-08 -0.20519757805848D-08
   3   3   1   1 -0.20673634681342D-13  0.16314667552458D-13
   3   3   2   1 -0.10044151378372D+00  0.10044151378331D+00
   3   3   3   1  0.25038268497874D-07 -0.25036176613078D-07
   3   3   1   2  0.32805189091535D-11 -0.26575454495867D+00
   3   3   2   2 -0.45305280168102D-13 -0.77943983142166D-12
   3   3   3   2  0.37755698137525D-13  0.37972183243782D-07
   3   3   1   3  0.31458238542913D-10  0.45473352593924D-17
   3   3   2   3  0.12613968192616D-10 -0.15584813777428D-12
   3   3   3   3  0.39607009276274D+01  0.18382381346304D-15
   3   3   1   4 -0.35612481778811D-13 -0.16806986786517D-14
   3   3   2   4  0.29349447369628D-11  0.15317558498888D-14
   3   3   3   4 -0.24753693902162D-13  0.75977186721834D-14
   3   3   1   5  0.12158139075799D+01 -0.12158139075794D+01
   3   3   2   5  0.10542500285957D-12 -0.11215753419525D-12
   3   3   3   5  0.37475624483046D-08 -0.37519933440100D-08
   1   4   1   1 -0.97945589302925D-13  0.11807337390673D-12
   1   4   2   1  0.44221761975641D-14 -0.30777477799493D-14
   1   4   3   1 -0.39045043420010D-01  0.39045043423791D-01
   1   4   1   2  0.37132148079870D-12  0.66035429933188D-11
   1   4   2   2 -0.96068918366804D-16 -0.15047662646627D-14
   1   4   3   2 -0.59347195650702D-13  0.70336595112825D-07
   1   4   1   3  0.76496206399615D-10 -0.76403476063022D-14
   1   4   2   3  0.26896145704382D+01  0.43421033659345D-11
   1   4   3   3 -0.35612481778811D-13  0.16806986786517D-14
   1   4   1   4  0.40934898018008D+01  0.19709077561415D-15
   1   4   2   4 -0.11074821135229D-14  0.00000000000000D+00
   1   4   3   4 -0.55700622746353D-15  0.16801743995221D-15
   1   4   1   5  0.73143739560842D-13 -0.67833302745414D-13
   1   4   2   5 -0.12212023598170D-14 -0.15664932718220D-14
   1   4   3   5  0.20610375776098D-08 -0.20519690556372D-08
   2   4   1   1 -0.25897673104165D-11  0.25981392253847D-11
   2   4   2   1  0.39238049882499D-14  0.24766268126066D-14
   2   4   3   1  0.35505659634874D-06 -0.35505288650254D-06
   2   4   1   2  0.16169912724016D-13  0.65792933603486D-11
   2   4   2   2 -0.11905138184583D-14  0.17946693464745D-13
   2   4   3   2 -0.13721015285935D-12  0.24899403000781D+01
   2   4   1   3  0.53671269210478D+01  0.91381851715832D-12
   2   4   2   3  0.40892095160920D-10 -0.16105417423850D-12
   2   4   3   3  0.29349447369628D-11 -0.15317558498888D-14
   2   4   1   4 -0.11074821135229D-14  0.00000000000000D+00
   2   4   2   4  0.10314571495484D+02  0.29262212249719D-16
   2   4   3   4  0.10206271042484D-14  0.00000000000000D+00
   2   4   1   5  0.19025322283956D-12 -0.17707679088372D-12
   2   4   2   5  0.42747671741195D-15  0.23809584162107D-14
   2   4   3   5  0.26409421596893D+01 -0.26409421596893D+01
   3   4   1   1 -0.10044025604796D+00  0.10044025604091D+00
   3   4   2   1  0.43815367349968D-15 -0.48938222553499D-15
   3   4   3   1  0.25038271564088D-07 -0.25036178229615D-07
   3   4   1   2 -0.20581574245103D-12 -0.11955895138361D-11
   3   4   2   2  0.32805189091535D-11 -0.26575454495865D+00
   3   4   3   2  0.40936781873832D-13  0.37972198500323D-07
   3   4   1   3 -0.25027973684764D-10 -0.41358836179995D-14
   3   4   2   3 -0.33821701080021D-11 -0.11385359881554D-12
   3   4   3   3 -0.24753693902162D-13 -0.75977186721834D-14
   3   4   1   4 -0.55700622746353D-15  0.16801743995221D-15
   3   4   2   4  0.10206271042484D-14  0.00000000000000D+00
   3   4   3   4  0.39607009276269D+01  0.18382381346304D-15
   3   4   1   5 -0.29789075980594D-13  0.28395792048617D-13
   3   4   2   5  0.12158139075799D+01 -0.12158139075794D+01
   3   4   3   5  0.37475650240892D-08 -0.37519964735699D-08
   1   5   1   1  0.35049762639275D-13  0.34747557772795D-14
   1   5   2   1  0.12023050233714D+00  0.46181191982337D-12
   1   5   3   1  0.10687438519172D-07 -0.22353528458856D-12
   1   5   1   2 -0.14854676364020D+01  0.14854676364083D+01
   1   5   2   2 -0.45188477297868D-13  0.46501888055805D-13
   1   5   3   2 -0.62862242291172D-07  0.62862732356234D-07
   1   5   1   3  0.21588068910711D-10  0.21577570795511D-10
   1   5   2   3 -0.18048435300058D-11 -0.21831246098877D-11
   1   5   3   3  0.12158184464125D+01  0.12158184464122D+01
   1   5   1   4  0.73143739560842D-13  0.67833302745414D-13
   1   5   2   4  0.19025322283956D-12  0.17707679088372D-12
   1   5   3   4 -0.29789075980594D-13 -0.28395792048617D-13
   1   5   1   5  0.37412857952768D+01 -0.17179343716968D-19
   1   5   2   5  0.85264349039990D-13 -0.50288234276180D-14
   1   5   3   5 -0.34154554812045D-08 -0.35291981804617D-11
   2   5   1   1  0.12021843673649D+00 -0.92918010545986D-11
   2   5   2   1 -0.17848046901914D-14 -0.61142008036537D-19
   2   5   3   1  0.10687445244637D-07 -0.22648489561925D-12
   2   5   1   2  0.96964693064726D-12 -0.13117791358313D-11
   2   5   2   2 -0.14854676364020D+01  0.14854676364083D+01
   2   5   3   2 -0.62862243590036D-07  0.62862734718615D-07
   2   5   1   3 -0.67306283155304D-10 -0.67306613304619D-10
   2   5   2   3  0.36210152740888D-11  0.33323186342639D-11
   2   5   3   3  0.10542500285957D-12  0.11215753419525D-12
   2   5   1   4 -0.12212023598170D-14  0.15664932718220D-14
   2   5   2   4  0.42747671741195D-15 -0.23809584162107D-14
   2   5   3   4  0.12158184464125D+01  0.12158184464122D+01
   2   5   1   5  0.85264349039990D-13  0.50288234264662D-14
   2   5   2   5  0.37412857952772D+01 -0.11246407389273D-19
   2   5   3   5 -0.34153824940834D-08 -0.35286939134642D-11
   3   5   1   1 -0.12812336516831D-11  0.23725858958059D-14
   3   5   2   1  0.48646740988493D-08  0.10607729498093D-10
   3   5   3   1  0.51366980774254D-06  0.19715275938559D-11
   3   5   1   2  0.51266450583331D-12 -0.49272751727912D-12
   3   5   2   2  0.35994409716774D-09 -0.35706530921527D-09
   3   5   3   2  0.47546173747355D+00 -0.47546173747384D+00
   3   5   1   3  0.26409450801066D+01  0.26409450801075D+01
   3   5   2   3 -0.55859888808316D-11 -0.57605810406946D-11
   3   5   3   3  0.33869670619838D-12  0.35180658971168D-12
   3   5   1   4  0.20610375776098D-08  0.20519690556372D-08
   3   5   2   4  0.26409421596893D+01  0.26409421596893D+01
   3   5   3   4  0.37475650240892D-08  0.37519964735699D-08
   3   5   1   5  0.52486740684821D-12  0.25875587738480D-14
   3   5   2   5 -0.34153824940834D-08  0.35286939086589D-11
   3   5   3   5  0.70122715731377D+01 -0.35263219424509D-17
