mirror of https://github.com/abinit/abinit.git
6990 lines
501 KiB
Plaintext
6990 lines
501 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 100401
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SRO phonons on 16 16 16 mesh
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usepaw 0
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natom 5
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nkpt 4096
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nsppol 2
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nsym 48
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ntypat 3
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occopt 3
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nband 32
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acell 0.74265195652897D+01 0.74265195652897D+01 0.74265195652897D+01
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amu 0.15999400000000D+02 0.10107000000000D+03 0.87620000000000D+02
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dilatmx 0.10000000000000D+01
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ecut 0.30000000000000D+02
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ecutsm 0.00000000000000D+00
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intxc 0
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iscf 7
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ixc 23
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kpt 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.62500000000000D-01 0.00000000000000D+00 0.00000000000000D+00
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0.24414062500000D-03 0.24414062500000D-03 0.24414062500000D-03
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0.24414062500000D-03 0.24414062500000D-03 0.24414062500000D-03
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0.24414062500000D-03
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xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
|
|
0.12325951644078D-31 0.50000000000000D+00 0.50000000000000D+00
|
|
0.50000000000000D+00 0.61629758220392D-32 0.50000000000000D+00
|
|
0.50000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
|
|
znucl 0.80000000000000D+01 0.44000000000000D+02 0.38000000000000D+02
|
|
zion 0.60000000000000D+01 0.16000000000000D+02 0.10000000000000D+02
|
|
|
|
Description of the potentials (KB energies)
|
|
vrsio8 (for pseudopotentials)=100401
|
|
usepaw = 0
|
|
dimekb = 4 lmnmax= 4
|
|
Atom type= 1 pspso= 0 nekb= 1
|
|
iln lpsang iproj ekb(:)
|
|
1 1 1 -3.6396584E+00
|
|
Atom type= 2 pspso= 0 nekb= 3
|
|
iln lpsang iproj ekb(:)
|
|
1 0 1 -9.5000000E-01 0.0000000E+00 0.0000000E+00
|
|
2 1 1 0.0000000E+00 -2.1376169E+00 0.0000000E+00
|
|
3 2 1 0.0000000E+00 0.0000000E+00 -2.3583070E+00
|
|
Atom type= 3 pspso= 0 nekb= 3
|
|
iln lpsang iproj ekb(:)
|
|
1 0 1 -1.0450000E+00 0.0000000E+00 0.0000000E+00
|
|
2 1 1 0.0000000E+00 -1.4279768E+00 0.0000000E+00
|
|
3 2 1 0.0000000E+00 0.0000000E+00 -2.4177304E+00
|
|
|
|
**** Database of total energy derivatives ****
|
|
Number of data blocks= 5
|
|
|
|
2nd derivatives (non-stat.) - # elements : 417
|
|
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
|
|
1 1 1 1 0.13811511868237D+01 0.00000000000000D+00
|
|
2 1 1 1 -0.80410083412690D-14 0.00000000000000D+00
|
|
3 1 1 1 -0.25982083948725D-13 0.00000000000000D+00
|
|
1 2 1 1 -0.15485569518604D+01 0.00000000000000D+00
|
|
2 2 1 1 -0.55966059456983D-13 0.00000000000000D+00
|
|
3 2 1 1 -0.42727359428841D-13 0.00000000000000D+00
|
|
1 3 1 1 -0.15392315517084D+00 0.00000000000000D+00
|
|
2 3 1 1 0.78478062369087D-14 0.00000000000000D+00
|
|
3 3 1 1 0.98769194483461D-14 0.00000000000000D+00
|
|
1 4 1 1 0.16128427868466D+00 0.00000000000000D+00
|
|
2 4 1 1 0.14189028639049D-13 0.00000000000000D+00
|
|
3 4 1 1 -0.33894878181868D-13 0.00000000000000D+00
|
|
1 5 1 1 0.16128427868495D+00 0.00000000000000D+00
|
|
2 5 1 1 -0.23994798647418D-13 0.00000000000000D+00
|
|
3 5 1 1 0.57979982495909D-14 0.00000000000000D+00
|
|
2 7 1 1 0.00000000000000D+00 0.00000000000000D+00
|
|
3 7 1 1 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 2 1 -0.80410083412690D-14 0.00000000000000D+00
|
|
2 1 2 1 0.13811511868239D+01 0.00000000000000D+00
|
|
3 1 2 1 0.93310657400870D-14 0.00000000000000D+00
|
|
1 2 2 1 -0.12056549584950D-12 0.00000000000000D+00
|
|
2 2 2 1 -0.15485569518603D+01 0.00000000000000D+00
|
|
3 2 2 1 0.51777161206412D-14 0.00000000000000D+00
|
|
1 3 2 1 0.29995970791945D-13 0.00000000000000D+00
|
|
2 3 2 1 0.16134415126379D+00 0.00000000000000D+00
|
|
3 3 2 1 -0.11716076240001D-13 0.00000000000000D+00
|
|
1 4 2 1 -0.13382313896191D-14 0.00000000000000D+00
|
|
2 4 2 1 -0.15392315517084D+00 0.00000000000000D+00
|
|
3 4 2 1 -0.15354035706682D-14 0.00000000000000D+00
|
|
1 5 2 1 -0.12431353950940D-13 0.00000000000000D+00
|
|
2 5 2 1 0.16128427868495D+00 0.00000000000000D+00
|
|
3 5 2 1 -0.12573020500589D-14 0.00000000000000D+00
|
|
1 7 2 1 0.00000000000000D+00 0.00000000000000D+00
|
|
3 7 2 1 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 3 1 -0.25982083948725D-13 0.00000000000000D+00
|
|
2 1 3 1 0.93310657400870D-14 0.00000000000000D+00
|
|
3 1 3 1 0.13811511868237D+01 0.00000000000000D+00
|
|
1 2 3 1 -0.10001322391368D-12 0.00000000000000D+00
|
|
2 2 3 1 0.51777161206412D-14 0.00000000000000D+00
|
|
3 2 3 1 -0.15485569518604D+01 0.00000000000000D+00
|
|
1 3 3 1 0.18067898164405D-13 0.00000000000000D+00
|
|
2 3 3 1 -0.12527375421069D-13 0.00000000000000D+00
|
|
3 3 3 1 0.16128427868465D+00 0.00000000000000D+00
|
|
1 4 3 1 -0.12431354168850D-13 0.00000000000000D+00
|
|
2 4 3 1 -0.15354035706682D-14 0.00000000000000D+00
|
|
3 4 3 1 0.16128427868466D+00 0.00000000000000D+00
|
|
1 5 3 1 -0.13406707173310D-14 0.00000000000000D+00
|
|
2 5 3 1 -0.12573020500589D-14 0.00000000000000D+00
|
|
3 5 3 1 -0.15392315517079D+00 0.00000000000000D+00
|
|
1 7 3 1 0.00000000000000D+00 0.00000000000000D+00
|
|
2 7 3 1 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 1 2 -0.15485481063436D+01 0.00000000000000D+00
|
|
2 1 1 2 -0.12056549584950D-12 0.00000000000000D+00
|
|
3 1 1 2 -0.10001322391368D-12 0.00000000000000D+00
|
|
1 2 1 2 0.93362629650073D+01 0.00000000000000D+00
|
|
2 2 1 2 -0.79868489760015D-13 0.00000000000000D+00
|
|
3 2 1 2 -0.22688944652672D-12 0.00000000000000D+00
|
|
1 3 1 2 -0.78127657196981D+01 0.00000000000000D+00
|
|
2 3 1 2 -0.27472800447698D-13 0.00000000000000D+00
|
|
3 3 1 2 0.35078718185309D-15 0.00000000000000D+00
|
|
1 4 1 2 0.14359784905849D+00 0.00000000000000D+00
|
|
2 4 1 2 -0.19419193329162D-13 0.00000000000000D+00
|
|
3 4 1 2 -0.15377010198147D-13 0.00000000000000D+00
|
|
1 5 1 2 0.14359784905832D+00 0.00000000000000D+00
|
|
2 5 1 2 -0.24363590175920D-13 0.00000000000000D+00
|
|
3 5 1 2 -0.34713105534224D-14 0.00000000000000D+00
|
|
2 7 1 2 0.00000000000000D+00 0.00000000000000D+00
|
|
3 7 1 2 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 2 2 -0.55966059456983D-13 0.00000000000000D+00
|
|
2 1 2 2 -0.15485481063435D+01 0.00000000000000D+00
|
|
3 1 2 2 0.51777161206412D-14 0.00000000000000D+00
|
|
1 2 2 2 -0.79868489760015D-13 0.00000000000000D+00
|
|
2 2 2 2 0.93362629650073D+01 0.00000000000000D+00
|
|
3 2 2 2 0.30642803990031D-13 0.00000000000000D+00
|
|
1 3 2 2 -0.32450267563377D-13 0.00000000000000D+00
|
|
2 3 2 2 0.14361918346847D+00 0.00000000000000D+00
|
|
3 3 2 2 0.41673757978134D-14 0.00000000000000D+00
|
|
1 4 2 2 -0.20187239135938D-13 0.00000000000000D+00
|
|
2 4 2 2 -0.78127657196982D+01 0.00000000000000D+00
|
|
3 4 2 2 -0.19653388243225D-13 0.00000000000000D+00
|
|
1 5 2 2 0.43626546545003D-14 0.00000000000000D+00
|
|
2 5 2 2 0.14359784905832D+00 0.00000000000000D+00
|
|
3 5 2 2 -0.20334507665260D-13 0.00000000000000D+00
|
|
1 7 2 2 0.00000000000000D+00 0.00000000000000D+00
|
|
3 7 2 2 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 3 2 -0.42727359428841D-13 0.00000000000000D+00
|
|
2 1 3 2 0.51777161206412D-14 0.00000000000000D+00
|
|
3 1 3 2 -0.15485481063437D+01 0.00000000000000D+00
|
|
1 2 3 2 -0.22688944652672D-12 0.00000000000000D+00
|
|
2 2 3 2 0.30642803990031D-13 0.00000000000000D+00
|
|
3 2 3 2 0.93362629650064D+01 0.00000000000000D+00
|
|
1 3 3 2 0.46191761488748D-13 0.00000000000000D+00
|
|
2 3 3 2 -0.10916759056835D-13 0.00000000000000D+00
|
|
3 3 3 2 0.14359784905841D+00 0.00000000000000D+00
|
|
1 4 3 2 0.43600828343401D-14 0.00000000000000D+00
|
|
2 4 3 2 -0.19653388243225D-13 0.00000000000000D+00
|
|
3 4 3 2 0.14359784905844D+00 0.00000000000000D+00
|
|
1 5 3 2 -0.20191303409366D-13 0.00000000000000D+00
|
|
2 5 3 2 -0.20334507665260D-13 0.00000000000000D+00
|
|
3 5 3 2 -0.78127657196982D+01 0.00000000000000D+00
|
|
1 7 3 2 0.00000000000000D+00 0.00000000000000D+00
|
|
2 7 3 2 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 1 3 -0.15392518648538D+00 0.00000000000000D+00
|
|
2 1 1 3 0.29995970791945D-13 0.00000000000000D+00
|
|
3 1 1 3 0.18067898164405D-13 0.00000000000000D+00
|
|
1 2 1 3 -0.78127718886358D+01 0.00000000000000D+00
|
|
2 2 1 3 -0.32450267563377D-13 0.00000000000000D+00
|
|
3 2 1 3 0.46191761488748D-13 0.00000000000000D+00
|
|
1 3 1 3 0.11020741866912D+02 0.00000000000000D+00
|
|
2 3 1 3 -0.64316835915065D-14 0.00000000000000D+00
|
|
3 3 1 3 -0.30266041760530D-13 0.00000000000000D+00
|
|
1 4 1 3 -0.14317449897276D+01 0.00000000000000D+00
|
|
2 4 1 3 -0.13840148596928D-13 0.00000000000000D+00
|
|
3 4 1 3 0.72606668072187D-14 0.00000000000000D+00
|
|
1 5 1 3 -0.14317449897274D+01 0.00000000000000D+00
|
|
2 5 1 3 0.40158959415580D-13 0.00000000000000D+00
|
|
3 5 1 3 -0.28188090049746D-13 0.00000000000000D+00
|
|
2 7 1 3 0.00000000000000D+00 0.00000000000000D+00
|
|
3 7 1 3 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 2 3 0.16061605379191D-13 0.00000000000000D+00
|
|
2 1 2 3 0.16134415126379D+00 0.00000000000000D+00
|
|
3 1 2 3 -0.12527375421069D-13 0.00000000000000D+00
|
|
1 2 2 3 -0.40157816782936D-13 0.00000000000000D+00
|
|
2 2 2 3 0.14361918346847D+00 0.00000000000000D+00
|
|
3 2 2 3 -0.10916759056835D-13 0.00000000000000D+00
|
|
1 3 2 3 -0.25284453892439D-14 0.00000000000000D+00
|
|
2 3 2 3 0.10610110446587D+01 0.00000000000000D+00
|
|
3 3 2 3 0.28888710680539D-13 0.00000000000000D+00
|
|
1 4 2 3 -0.19003658021686D-13 0.00000000000000D+00
|
|
2 4 2 3 -0.14317353233754D+01 0.00000000000000D+00
|
|
3 4 2 3 -0.52716558659633D-15 0.00000000000000D+00
|
|
1 5 2 3 0.12842177304476D-13 0.00000000000000D+00
|
|
2 5 2 3 0.28976871768694D+00 0.00000000000000D+00
|
|
3 5 2 3 0.39906634670479D-15 0.00000000000000D+00
|
|
1 7 2 3 0.00000000000000D+00 0.00000000000000D+00
|
|
3 7 2 3 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 3 3 0.98769194483461D-14 0.00000000000000D+00
|
|
2 1 3 3 -0.11716076240001D-13 0.00000000000000D+00
|
|
3 1 3 3 0.16128427868465D+00 0.00000000000000D+00
|
|
1 2 3 3 0.35078718185309D-15 0.00000000000000D+00
|
|
2 2 3 3 0.41673757978134D-14 0.00000000000000D+00
|
|
3 2 3 3 0.14359784905841D+00 0.00000000000000D+00
|
|
1 3 3 3 -0.30266041760530D-13 0.00000000000000D+00
|
|
2 3 3 3 0.28888710680539D-13 0.00000000000000D+00
|
|
3 3 3 3 0.10610110446614D+01 0.00000000000000D+00
|
|
1 4 3 3 -0.80440243039859D-15 0.00000000000000D+00
|
|
2 4 3 3 -0.75535701199149D-15 0.00000000000000D+00
|
|
3 4 3 3 0.28976871768697D+00 0.00000000000000D+00
|
|
1 5 3 3 0.65295097179892D-14 0.00000000000000D+00
|
|
2 5 3 3 -0.92026634555645D-15 0.00000000000000D+00
|
|
3 5 3 3 -0.14317449897276D+01 0.00000000000000D+00
|
|
1 7 3 3 0.00000000000000D+00 0.00000000000000D+00
|
|
2 7 3 3 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 1 4 0.16128427868466D+00 0.00000000000000D+00
|
|
2 1 1 4 -0.13382313896191D-14 0.00000000000000D+00
|
|
3 1 1 4 -0.12431354168850D-13 0.00000000000000D+00
|
|
1 2 1 4 0.14359784905849D+00 0.00000000000000D+00
|
|
2 2 1 4 -0.20187239135938D-13 0.00000000000000D+00
|
|
3 2 1 4 0.43600828343401D-14 0.00000000000000D+00
|
|
1 3 1 4 -0.14317449897276D+01 0.00000000000000D+00
|
|
2 3 1 4 -0.19003658021686D-13 0.00000000000000D+00
|
|
3 3 1 4 -0.80440243039859D-15 0.00000000000000D+00
|
|
1 4 1 4 0.10610110446578D+01 0.00000000000000D+00
|
|
2 4 1 4 0.15988309610887D-13 0.00000000000000D+00
|
|
3 4 1 4 0.98685110147959D-14 0.00000000000000D+00
|
|
1 5 1 4 0.28976871768695D+00 0.00000000000000D+00
|
|
2 5 1 4 -0.99283682504343D-15 0.00000000000000D+00
|
|
3 5 1 4 -0.99283724988708D-15 0.00000000000000D+00
|
|
2 7 1 4 0.00000000000000D+00 0.00000000000000D+00
|
|
3 7 1 4 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 2 4 0.14189028639049D-13 0.00000000000000D+00
|
|
2 1 2 4 -0.15392518648539D+00 0.00000000000000D+00
|
|
3 1 2 4 -0.15354035706682D-14 0.00000000000000D+00
|
|
1 2 2 4 -0.19419193329162D-13 0.00000000000000D+00
|
|
2 2 2 4 -0.78127718886360D+01 0.00000000000000D+00
|
|
3 2 2 4 -0.19653388243225D-13 0.00000000000000D+00
|
|
1 3 2 4 -0.13840148596928D-13 0.00000000000000D+00
|
|
2 3 2 4 -0.14317353233754D+01 0.00000000000000D+00
|
|
3 3 2 4 -0.75535701199149D-15 0.00000000000000D+00
|
|
1 4 2 4 0.15988309610887D-13 0.00000000000000D+00
|
|
2 4 2 4 0.11020741866911D+02 0.00000000000000D+00
|
|
3 4 2 4 0.14985472350586D-13 0.00000000000000D+00
|
|
1 5 2 4 -0.99283682504343D-15 0.00000000000000D+00
|
|
2 5 2 4 -0.14317449897274D+01 0.00000000000000D+00
|
|
3 5 2 4 0.69586764752987D-14 0.00000000000000D+00
|
|
1 7 2 4 0.00000000000000D+00 0.00000000000000D+00
|
|
3 7 2 4 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 3 4 -0.33894878181868D-13 0.00000000000000D+00
|
|
2 1 3 4 -0.15354035706682D-14 0.00000000000000D+00
|
|
3 1 3 4 0.16128427868466D+00 0.00000000000000D+00
|
|
1 2 3 4 -0.15377010198147D-13 0.00000000000000D+00
|
|
2 2 3 4 -0.19653388243225D-13 0.00000000000000D+00
|
|
3 2 3 4 0.14359784905844D+00 0.00000000000000D+00
|
|
1 3 3 4 0.72606668072187D-14 0.00000000000000D+00
|
|
2 3 3 4 -0.52716558659633D-15 0.00000000000000D+00
|
|
3 3 3 4 0.28976871768697D+00 0.00000000000000D+00
|
|
1 4 3 4 0.98685110147959D-14 0.00000000000000D+00
|
|
2 4 3 4 0.14985472350586D-13 0.00000000000000D+00
|
|
3 4 3 4 0.10610110446578D+01 0.00000000000000D+00
|
|
1 5 3 4 -0.99283724988708D-15 0.00000000000000D+00
|
|
2 5 3 4 0.69586764752987D-14 0.00000000000000D+00
|
|
3 5 3 4 -0.14317449897276D+01 0.00000000000000D+00
|
|
1 7 3 4 0.00000000000000D+00 0.00000000000000D+00
|
|
2 7 3 4 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 1 5 0.16128427868495D+00 0.00000000000000D+00
|
|
2 1 1 5 -0.12431353950940D-13 0.00000000000000D+00
|
|
3 1 1 5 -0.13406707173310D-14 0.00000000000000D+00
|
|
1 2 1 5 0.14359784905832D+00 0.00000000000000D+00
|
|
2 2 1 5 0.43626546545003D-14 0.00000000000000D+00
|
|
3 2 1 5 -0.20191303409366D-13 0.00000000000000D+00
|
|
1 3 1 5 -0.14317449897274D+01 0.00000000000000D+00
|
|
2 3 1 5 0.12842177304476D-13 0.00000000000000D+00
|
|
3 3 1 5 0.65295097179892D-14 0.00000000000000D+00
|
|
1 4 1 5 0.28976871768695D+00 0.00000000000000D+00
|
|
2 4 1 5 -0.99283682504343D-15 0.00000000000000D+00
|
|
3 4 1 5 -0.99283724988708D-15 0.00000000000000D+00
|
|
1 5 1 5 0.10610110446596D+01 0.00000000000000D+00
|
|
2 5 1 5 0.98644749110519D-14 0.00000000000000D+00
|
|
3 5 1 5 0.15995301658594D-13 0.00000000000000D+00
|
|
2 7 1 5 0.00000000000000D+00 0.00000000000000D+00
|
|
3 7 1 5 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 2 5 -0.23994798647418D-13 0.00000000000000D+00
|
|
2 1 2 5 0.16128427868495D+00 0.00000000000000D+00
|
|
3 1 2 5 -0.12573020500589D-14 0.00000000000000D+00
|
|
1 2 2 5 -0.24363590175920D-13 0.00000000000000D+00
|
|
2 2 2 5 0.14359784905832D+00 0.00000000000000D+00
|
|
3 2 2 5 -0.20334507665260D-13 0.00000000000000D+00
|
|
1 3 2 5 0.40158959415580D-13 0.00000000000000D+00
|
|
2 3 2 5 0.28976871768694D+00 0.00000000000000D+00
|
|
3 3 2 5 -0.92026634555645D-15 0.00000000000000D+00
|
|
1 4 2 5 -0.99283682504343D-15 0.00000000000000D+00
|
|
2 4 2 5 -0.14317449897274D+01 0.00000000000000D+00
|
|
3 4 2 5 0.69586764752987D-14 0.00000000000000D+00
|
|
1 5 2 5 0.98644749110519D-14 0.00000000000000D+00
|
|
2 5 2 5 0.10610110446596D+01 0.00000000000000D+00
|
|
3 5 2 5 0.15553399585577D-13 0.00000000000000D+00
|
|
1 7 2 5 0.00000000000000D+00 0.00000000000000D+00
|
|
3 7 2 5 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 3 5 0.57979982495909D-14 0.00000000000000D+00
|
|
2 1 3 5 -0.12573020500589D-14 0.00000000000000D+00
|
|
3 1 3 5 -0.15392518648534D+00 0.00000000000000D+00
|
|
1 2 3 5 -0.34713105534224D-14 0.00000000000000D+00
|
|
2 2 3 5 -0.20334507665260D-13 0.00000000000000D+00
|
|
3 2 3 5 -0.78127718886360D+01 0.00000000000000D+00
|
|
1 3 3 5 -0.28188090049746D-13 0.00000000000000D+00
|
|
2 3 3 5 0.39906634670479D-15 0.00000000000000D+00
|
|
3 3 3 5 -0.14317449897276D+01 0.00000000000000D+00
|
|
1 4 3 5 -0.99283724988708D-15 0.00000000000000D+00
|
|
2 4 3 5 0.69586764752987D-14 0.00000000000000D+00
|
|
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1 8 3 8 0.14176037919469D+01 0.00000000000000D+00
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3 1 1 9 0.58594268083000D-14 0.00000000000000D+00
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1 9 1 9 0.91061740746838D+00 0.00000000000000D+00
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3 9 2 9 0.29251586908925D-14 0.00000000000000D+00
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3 9 3 9 0.91062237541604D+00 0.00000000000000D+00
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|
|
|
2nd derivatives (non-stat.) - # elements : 225
|
|
qpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 1.0
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|
1 1 1 1 0.21445874153906D+01 -0.22504651134641D-16
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2 1 1 1 0.11516850524011D+00 0.30547380658897D-04
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|
3 1 1 1 0.11516850524002D+00 0.30547380662103D-04
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1 2 1 1 0.34582201007380D+00 -0.34583574940203D+00
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2 2 1 1 -0.10788958938329D+01 0.10788959032190D+01
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3 2 1 1 -0.10788958938322D+01 0.10788959032186D+01
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1 3 1 1 -0.79611844604128D-05 -0.13382195872055D+00
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|
2 3 1 1 0.23620468079713D-05 -0.11608179976537D+00
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3 3 1 1 0.23620468266026D-05 -0.11608179976525D+00
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|
1 4 1 1 0.44959132645028D-05 0.33440567311153D-01
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2 4 1 1 -0.92282681985321D-05 -0.69738180395110D-01
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|
3 4 1 1 -0.27556406772451D-05 -0.45824655602320D+00
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|
1 5 1 1 0.44959132225321D-05 0.33440567311597D-01
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|
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|
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|
1 1 2 1 0.11516850524011D+00 -0.30547380658897D-04
|
|
2 1 2 1 0.21445874153908D+01 0.31705461605618D-16
|
|
3 1 2 1 0.11516850524000D+00 0.30547380662103D-04
|
|
1 2 2 1 -0.10789013934719D+01 0.10788956229868D+01
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|
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2 3 2 1 0.51623564119612D-05 0.33439996575151D-01
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|
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3 1 3 1 0.21445874153906D+01 0.20901303168620D-16
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|
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|
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|
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3 3 3 1 0.44959132644603D-05 0.33440567311153D-01
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|
1 4 3 1 -0.44324076297675D-05 -0.45825467336124D+00
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2 4 3 1 0.29957308145766D-05 -0.69740731241563D-01
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1 5 3 1 0.23620468079722D-05 -0.11608179976538D+00
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3 2 1 2 0.49371382752391D-01 -0.10191204158925D-04
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|
3 2 2 2 0.49371382752348D-01 -0.10191204158925D-04
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|
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3 5 2 2 0.18869901842877D+00 -0.18867538293034D+00
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|
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|
2 1 3 2 -0.10788958938322D+01 -0.10788959032186D+01
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|
3 1 3 2 0.34582182175021D+00 0.34583423140229D+00
|
|
1 2 3 2 0.49371382752391D-01 0.10191204158925D-04
|
|
2 2 3 2 0.49371382752348D-01 0.10191204158925D-04
|
|
3 2 3 2 0.16164830852488D+02 0.49759654596173D-15
|
|
1 3 3 2 0.18869476114771D+00 -0.18866832109831D+00
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|
2 3 3 2 -0.66057802008816D-01 0.66070562903484D-01
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|
3 3 3 2 -0.38672070314799D+00 0.38671785083191D+00
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1 4 3 2 -0.66057802008817D-01 0.66070562903480D-01
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2 4 3 2 0.18869476114768D+00 -0.18866832109831D+00
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3 4 3 2 -0.38672070314790D+00 0.38671785083194D+00
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1 5 3 2 -0.32505925328639D-01 0.32494879454941D-01
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3 5 3 2 -0.55446413978199D+01 0.55446523323589D+01
|
|
1 1 1 3 -0.78938656167896D-05 0.13382081972774D+00
|
|
2 1 1 3 0.29957307917022D-05 0.69740731241549D-01
|
|
3 1 1 3 0.29957308145761D-05 0.69740731241559D-01
|
|
1 2 1 3 -0.55446409511784D+01 -0.55446532486602D+01
|
|
2 2 1 3 0.18869476114763D+00 0.18866832109801D+00
|
|
3 2 1 3 0.18869476114771D+00 0.18866832109831D+00
|
|
1 3 1 3 0.15639386036066D+02 -0.81016744084709D-17
|
|
2 3 1 3 -0.49242524935991D-01 -0.54469316739247D-05
|
|
3 3 1 3 -0.49242524935991D-01 -0.54469316609920D-05
|
|
1 4 1 3 -0.58887685329814D+00 -0.41087438285477D-05
|
|
2 4 1 3 0.20984626795867D+00 0.47285080475346D-05
|
|
3 4 1 3 0.33475888371063D-01 -0.82011726997702D-06
|
|
1 5 1 3 -0.58887685329826D+00 -0.41087438193423D-05
|
|
2 5 1 3 0.33475888370974D-01 -0.82011728047791D-06
|
|
3 5 1 3 0.20984626795894D+00 0.47285080429891D-05
|
|
1 1 2 3 0.76669430337811D-06 0.11607635199815D+00
|
|
2 1 2 3 0.51623564119612D-05 -0.33439996575151D-01
|
|
3 1 2 3 -0.44324076288965D-05 0.45825467336121D+00
|
|
1 2 2 3 -0.32504476909104D-01 -0.32496561272318D-01
|
|
2 2 2 3 -0.38672565580133D+00 -0.38672267982132D+00
|
|
3 2 2 3 -0.66057802008816D-01 -0.66070562903484D-01
|
|
1 3 2 3 -0.49233032455115D-01 0.47817759928735D-05
|
|
2 3 2 3 0.13013220943185D+01 0.11413966178022D-16
|
|
3 3 2 3 0.16460742913230D+00 0.19711661999771D-04
|
|
1 4 2 3 0.11143479345747D+01 -0.32917254765130D-05
|
|
2 4 2 3 -0.58888373911208D+00 0.41367171428929D-06
|
|
3 4 2 3 0.86019068442992D-01 -0.62427792325393D-05
|
|
1 5 2 3 0.86010861340666D-01 0.23407145732043D-05
|
|
2 5 2 3 0.27197275035198D+00 0.89857908152824D-06
|
|
3 5 2 3 0.33471729281549D-01 0.33464632999665D-05
|
|
1 1 3 3 0.23620468266026D-05 0.11608179976525D+00
|
|
2 1 3 3 -0.27556406763742D-05 0.45824655602317D+00
|
|
3 1 3 3 0.44959132644603D-05 -0.33440567311153D-01
|
|
1 2 3 3 -0.32505925328032D-01 -0.32494879454958D-01
|
|
2 2 3 3 -0.66068564993643D-01 -0.66078338609799D-01
|
|
3 2 3 3 -0.38672070314799D+00 -0.38671785083191D+00
|
|
1 3 3 3 -0.49242524935991D-01 0.54469316609920D-05
|
|
2 3 3 3 0.16460742913230D+00 -0.19711661999771D-04
|
|
3 3 3 3 0.13013220943212D+01 0.75244691407030D-17
|
|
1 4 3 3 0.86019068442990D-01 0.62427792325393D-05
|
|
2 4 3 3 0.33475888371065D-01 0.82011726997704D-06
|
|
3 4 3 3 0.27197275035200D+00 -0.89857908146818D-06
|
|
1 5 3 3 0.11143479345747D+01 0.32917254759189D-05
|
|
2 5 3 3 0.86010861340664D-01 -0.23407145732048D-05
|
|
3 5 3 3 -0.58887685329814D+00 0.41087438282759D-05
|
|
1 1 1 4 0.44959132645028D-05 -0.33440567311153D-01
|
|
2 1 1 4 0.76669430337727D-06 0.11607635199815D+00
|
|
3 1 1 4 -0.44324076297675D-05 0.45825467336124D+00
|
|
1 2 1 4 -0.38672070314801D+00 -0.38671785083203D+00
|
|
2 2 1 4 -0.32504476909221D-01 -0.32496561272232D-01
|
|
3 2 1 4 -0.66057802008817D-01 -0.66070562903480D-01
|
|
1 3 1 4 -0.58887685329814D+00 0.41087438285477D-05
|
|
2 3 1 4 0.11143479345747D+01 0.32917254765130D-05
|
|
3 3 1 4 0.86019068442990D-01 -0.62427792325393D-05
|
|
1 4 1 4 0.13013220943176D+01 -0.81016744084709D-17
|
|
2 4 1 4 -0.49233032455115D-01 0.47817759928735D-05
|
|
3 4 1 4 0.16460742913230D+00 0.19711661999771D-04
|
|
1 5 1 4 0.27197275035198D+00 0.89857908147091D-06
|
|
2 5 1 4 0.86010861340666D-01 0.23407145732039D-05
|
|
3 5 1 4 0.33471729281551D-01 0.33464632999670D-05
|
|
1 1 2 4 -0.92282681985321D-05 0.69738180395110D-01
|
|
2 1 2 4 -0.78938656168852D-05 0.13382081972772D+00
|
|
3 1 2 4 0.29957308145766D-05 0.69740731241563D-01
|
|
1 2 2 4 0.18869901842850D+00 0.18867538293031D+00
|
|
2 2 2 4 -0.55446409511786D+01 -0.55446532486602D+01
|
|
3 2 2 4 0.18869476114768D+00 0.18866832109831D+00
|
|
1 3 2 4 0.20984626795867D+00 -0.47285080475346D-05
|
|
2 3 2 4 -0.58888373911208D+00 -0.41367171428929D-06
|
|
3 3 2 4 0.33475888371065D-01 -0.82011726997704D-06
|
|
1 4 2 4 -0.49242524935991D-01 -0.54469316739247D-05
|
|
2 4 2 4 0.15639386036065D+02 0.11413966178022D-16
|
|
3 4 2 4 -0.49242524935995D-01 -0.54469316609920D-05
|
|
1 5 2 4 0.33475888370974D-01 -0.82011728047824D-06
|
|
2 5 2 4 -0.58887685329826D+00 -0.41087438192090D-05
|
|
3 5 2 4 0.20984626795895D+00 0.47285080434658D-05
|
|
1 1 3 4 -0.27556406772451D-05 0.45824655602320D+00
|
|
2 1 3 4 0.23620468266031D-05 0.11608179976526D+00
|
|
3 1 3 4 0.44959132643098D-05 -0.33440567311146D-01
|
|
1 2 3 4 -0.66068564993644D-01 -0.66078338609795D-01
|
|
2 2 3 4 -0.32505925328056D-01 -0.32494879454962D-01
|
|
3 2 3 4 -0.38672070314790D+00 -0.38671785083194D+00
|
|
1 3 3 4 0.33475888371063D-01 0.82011726997702D-06
|
|
2 3 3 4 0.86019068442992D-01 0.62427792325393D-05
|
|
3 3 3 4 0.27197275035200D+00 -0.89857908151986D-06
|
|
1 4 3 4 0.16460742913230D+00 -0.19711661999771D-04
|
|
2 4 3 4 -0.49242524935995D-01 0.54469316609920D-05
|
|
3 4 3 4 0.13013220943176D+01 0.75244691407030D-17
|
|
1 5 3 4 0.86010861340666D-01 -0.23407145732043D-05
|
|
2 5 3 4 0.11143479345748D+01 0.32917254763955D-05
|
|
3 5 3 4 -0.58887685329814D+00 0.41087438281856D-05
|
|
1 1 1 5 0.44959132225321D-05 -0.33440567311597D-01
|
|
2 1 1 5 -0.27556405361418D-05 0.45824655602325D+00
|
|
3 1 1 5 0.76669430337903D-06 0.11607635199815D+00
|
|
1 2 1 5 -0.38672070314779D+00 -0.38671785083194D+00
|
|
2 2 1 5 -0.66068564993648D-01 -0.66078338609669D-01
|
|
3 2 1 5 -0.32504476909221D-01 -0.32496561272236D-01
|
|
1 3 1 5 -0.58887685329826D+00 0.41087438193423D-05
|
|
2 3 1 5 0.86010861340666D-01 -0.23407145732043D-05
|
|
3 3 1 5 0.11143479345747D+01 -0.32917254759189D-05
|
|
1 4 1 5 0.27197275035198D+00 -0.89857908147091D-06
|
|
2 4 1 5 0.33475888370974D-01 0.82011728047824D-06
|
|
3 4 1 5 0.86019068442992D-01 0.62427792325399D-05
|
|
1 5 1 5 0.13013220943194D+01 -0.81016744084709D-17
|
|
2 5 1 5 0.16460742913229D+00 -0.19711661999771D-04
|
|
3 5 1 5 -0.49233032455106D-01 0.47817759928735D-05
|
|
1 1 2 5 -0.27556405361418D-05 0.45824655602325D+00
|
|
2 1 2 5 0.44959132218666D-05 -0.33440567311597D-01
|
|
3 1 2 5 0.76669430337890D-06 0.11607635199815D+00
|
|
1 2 2 5 -0.66068564993648D-01 -0.66078338609669D-01
|
|
2 2 2 5 -0.38672070314777D+00 -0.38671785083193D+00
|
|
3 2 2 5 -0.32504476909114D-01 -0.32496561272318D-01
|
|
1 3 2 5 0.33475888370974D-01 0.82011728047791D-06
|
|
2 3 2 5 0.27197275035198D+00 -0.89857908152824D-06
|
|
3 3 2 5 0.86019068442990D-01 0.62427792325404D-05
|
|
1 4 2 5 0.86010861340666D-01 -0.23407145732039D-05
|
|
2 4 2 5 -0.58887685329826D+00 0.41087438192090D-05
|
|
3 4 2 5 0.11143479345748D+01 -0.32917254763955D-05
|
|
1 5 2 5 0.16460742913229D+00 -0.19711661999771D-04
|
|
2 5 2 5 0.13013220943194D+01 0.11413966178022D-16
|
|
3 5 2 5 -0.49233032455110D-01 0.47817759928735D-05
|
|
1 1 3 5 -0.92282682709056D-05 0.69738180394936D-01
|
|
2 1 3 5 -0.92282682709057D-05 0.69738180394932D-01
|
|
3 1 3 5 -0.78938656168712D-05 0.13382081972770D+00
|
|
1 2 3 5 0.18869901842866D+00 0.18867538293042D+00
|
|
2 2 3 5 0.18869901842877D+00 0.18867538293034D+00
|
|
3 2 3 5 -0.55446409511785D+01 -0.55446532486601D+01
|
|
1 3 3 5 0.20984626795894D+00 -0.47285080429891D-05
|
|
2 3 3 5 0.33471729281549D-01 -0.33464632999665D-05
|
|
3 3 3 5 -0.58887685329814D+00 -0.41087438282759D-05
|
|
1 4 3 5 0.33471729281551D-01 -0.33464632999670D-05
|
|
2 4 3 5 0.20984626795895D+00 -0.47285080434658D-05
|
|
3 4 3 5 -0.58887685329814D+00 -0.41087438281856D-05
|
|
1 5 3 5 -0.49242524935982D-01 -0.54469316739247D-05
|
|
2 5 3 5 -0.49242524935986D-01 -0.54469316739247D-05
|
|
3 5 3 5 0.15639386036066D+02 0.75244691407030D-17
|
|
|
|
2nd derivatives (non-stat.) - # elements : 225
|
|
qpt 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.0
|
|
1 1 1 1 0.32445670599698D+01 0.00000000000000D+00
|
|
2 1 1 1 0.12449652448914D-13 -0.11801559690519D-14
|
|
3 1 1 1 0.22860841630844D-14 -0.47216567211491D-14
|
|
1 2 1 1 0.46645627699448D-05 -0.19318436784684D-04
|
|
2 2 1 1 0.14998949807053D-13 0.13297589885320D-14
|
|
3 2 1 1 -0.34315400285277D-13 -0.18116987416605D-14
|
|
1 3 1 1 -0.33349030127269D+00 -0.94492871784531D-05
|
|
2 3 1 1 0.35108559795874D-14 0.34028565055359D-14
|
|
3 3 1 1 -0.97161789989855D-15 0.23643964428159D-14
|
|
1 4 1 1 -0.14498727946151D-05 -0.17654820198781D-04
|
|
2 4 1 1 -0.50140344756958D-16 -0.81750589947779D-15
|
|
3 4 1 1 0.15950875138396D-14 -0.10599461562819D-14
|
|
1 5 1 1 -0.14498727953882D-05 -0.17654820196496D-04
|
|
2 5 1 1 -0.10348249509457D-13 -0.32930468403633D-15
|
|
3 5 1 1 -0.23360975064202D-13 0.11482010053645D-14
|
|
1 1 2 1 0.59235718129327D-04 0.17510174008635D-04
|
|
2 1 2 1 0.13071650930019D+01 0.00000000000000D+00
|
|
3 1 2 1 0.36525104214187D-13 0.33984172070290D-15
|
|
1 2 2 1 0.63036615521793D-05 -0.10529214798358D-05
|
|
2 2 2 1 -0.41894548099421D-05 0.38715274384904D-06
|
|
3 2 2 1 -0.62538982602612D-15 -0.52816258734536D-14
|
|
1 3 2 1 -0.65122536364922D-05 0.13991983778515D-05
|
|
2 3 2 1 0.13063088632047D+00 -0.49133124377135D-07
|
|
3 3 2 1 -0.93788313776659D-14 0.12683864786826D-14
|
|
1 4 2 1 0.87658118174045D-06 -0.13026837687487D-05
|
|
2 4 2 1 -0.54180181898604D-05 0.74117794000964D-05
|
|
3 4 2 1 -0.15059850450976D-15 0.18522258235662D-15
|
|
1 5 2 1 0.17109694642940D-04 0.12868569148022D-04
|
|
2 5 2 1 -0.12763209108924D-04 0.15621751129915D-04
|
|
3 5 2 1 -0.94953111692436D-17 -0.14793803451390D-15
|
|
1 1 3 1 0.22860841630844D-14 0.47216567211491D-14
|
|
2 1 3 1 0.36525104214187D-13 -0.33984172070290D-15
|
|
3 1 3 1 0.13071650930019D+01 0.00000000000000D+00
|
|
1 2 3 1 -0.12612048080931D-13 -0.41626599386929D-14
|
|
2 2 3 1 0.17122123833398D-15 -0.46437497602466D-15
|
|
3 2 3 1 0.33206544323739D-13 -0.11840852867316D-14
|
|
1 3 3 1 -0.87696645142285D-14 0.24627987269273D-15
|
|
2 3 3 1 -0.85439512745360D-14 -0.44776486649771D-15
|
|
3 3 3 1 0.13063088632049D+00 -0.49133124377135D-07
|
|
1 4 3 1 -0.30144922398385D-13 -0.15454106437597D-14
|
|
2 4 3 1 -0.49918315182455D-15 -0.30204044833010D-15
|
|
3 4 3 1 0.17444727640413D-05 -0.11906121813845D-04
|
|
1 5 3 1 -0.17847234013274D-17 -0.19097657444960D-16
|
|
2 5 3 1 -0.34715684771389D-18 -0.71237865822693D-16
|
|
3 5 3 1 0.13675090502267D-13 0.56628743420010D-15
|
|
1 1 1 2 0.25638724538461D-05 0.20170696689480D-04
|
|
2 1 1 2 -0.35191055520407D-13 -0.14970898273472D-14
|
|
3 1 1 2 -0.12612048080931D-13 0.41626599386929D-14
|
|
1 2 1 2 0.17592802582348D+02 0.00000000000000D+00
|
|
2 2 1 2 -0.18698617234989D-13 0.36941511472365D-14
|
|
3 2 1 2 -0.34109895281475D-13 -0.93276117170888D-14
|
|
1 3 1 2 0.21082580914625D-04 0.14063881589993D-04
|
|
2 3 1 2 0.86025824452149D-13 -0.61568989707812D-14
|
|
3 3 1 2 0.10910530191436D-12 -0.86118868994085D-14
|
|
1 4 1 2 -0.17547032416984D+01 -0.10640803837871D-05
|
|
2 4 1 2 -0.42770028189744D-14 -0.67552631194624D-14
|
|
3 4 1 2 0.10404248683239D-13 0.44831468769820D-14
|
|
1 5 1 2 -0.17547032416978D+01 -0.10640803678053D-05
|
|
2 5 1 2 0.35543371546456D-14 0.13160009435084D-13
|
|
3 5 1 2 -0.27623330552506D-13 -0.11260856199893D-14
|
|
1 1 2 2 -0.16417745952206D-04 -0.25172931828317D-05
|
|
2 1 2 2 -0.41762014922345D-05 -0.35850708361568D-06
|
|
3 1 2 2 0.17122123833398D-15 0.46437497602466D-15
|
|
1 2 2 2 0.14257083814621D-03 -0.67917235064255D-04
|
|
2 2 2 2 0.11832369825076D+02 0.00000000000000D+00
|
|
3 2 2 2 0.12225259400068D-12 -0.27724671960031D-14
|
|
1 3 2 2 0.16638752542172D-04 0.12008519956890D-04
|
|
2 3 2 2 -0.68881179210198D-06 0.97311619590760D-06
|
|
3 3 2 2 -0.56923131377955D-14 -0.64683237676714D-14
|
|
1 4 2 2 -0.14130705497908D-04 0.13146930731826D-04
|
|
2 4 2 2 -0.79610938300899D+01 0.29480039677872D-05
|
|
3 4 2 2 -0.26635112767579D-13 0.40514168263195D-14
|
|
1 5 2 2 0.25757529769276D-05 0.49441647740611D-06
|
|
2 5 2 2 0.13644070091772D+00 0.81055014412722D-05
|
|
3 5 2 2 -0.17670165510680D-13 -0.41618246000806D-14
|
|
1 1 3 2 -0.34315400285277D-13 0.18116987416605D-14
|
|
2 1 3 2 -0.62538982602612D-15 0.52816258734536D-14
|
|
3 1 3 2 0.33206544323739D-13 0.11840852867316D-14
|
|
1 2 3 2 -0.34109895281475D-13 0.93276117170888D-14
|
|
2 2 3 2 0.12225259400068D-12 0.27724671960031D-14
|
|
3 2 3 2 0.11832369825076D+02 0.00000000000000D+00
|
|
1 3 3 2 -0.10441088766023D-12 0.86896024799028D-14
|
|
2 3 3 2 -0.71981081796232D-14 0.24826845155053D-14
|
|
3 3 3 2 -0.97036046500869D-13 -0.46554113237577D-14
|
|
1 4 3 2 0.24094492037002D-13 -0.61316538759339D-14
|
|
2 4 3 2 -0.27724572038857D-13 -0.94419721904749D-15
|
|
3 4 3 2 0.13642067747108D+00 -0.11689269181808D-04
|
|
1 5 3 2 -0.19441882499229D-13 0.00000000000000D+00
|
|
2 5 3 2 -0.19207905139877D-13 0.00000000000000D+00
|
|
3 5 3 2 -0.79610938300900D+01 0.29480039677872D-05
|
|
1 1 1 3 -0.33348215194647D+00 0.71632083300234D-05
|
|
2 1 1 3 -0.59223121984257D-14 -0.10452053406466D-14
|
|
3 1 1 3 -0.87696645142285D-14 -0.24627987269273D-15
|
|
1 2 1 3 0.17439324757750D-04 -0.14549455466071D-04
|
|
2 2 1 3 -0.87565551419180D-13 -0.21730719303201D-14
|
|
3 2 1 3 -0.10441088766023D-12 -0.86896024799028D-14
|
|
1 3 1 3 0.17034800586207D+02 0.00000000000000D+00
|
|
2 3 1 3 -0.40919185099839D-14 0.67002949694851D-14
|
|
3 3 1 3 -0.46074781616640D-14 0.23263045898649D-14
|
|
1 4 1 3 -0.18647429961315D-04 0.43735331736519D-05
|
|
2 4 1 3 0.22721133058085D-13 -0.10590741143457D-14
|
|
3 4 1 3 -0.92846067577143D-14 -0.40355382650688D-15
|
|
1 5 1 3 -0.18647429966499D-04 0.43735331732086D-05
|
|
2 5 1 3 -0.76672244693143D-14 -0.36986958990713D-14
|
|
3 5 1 3 0.22414850766911D-13 -0.42217752024216D-15
|
|
1 1 2 3 -0.11263963454072D-04 -0.98538711509787D-05
|
|
2 1 2 3 0.13062711189757D+00 0.53973772487792D-07
|
|
3 1 2 3 -0.85439512745360D-14 0.44776486649771D-15
|
|
1 2 2 3 -0.17755574965400D-04 -0.50506978692839D-05
|
|
2 2 2 3 -0.67932007484769D-06 -0.10154748727476D-05
|
|
3 2 2 3 -0.71981081796232D-14 -0.24826845155053D-14
|
|
1 3 2 3 -0.12066539901751D-04 -0.89006397282189D-05
|
|
2 3 2 3 0.83699547761717D+00 0.00000000000000D+00
|
|
3 3 2 3 -0.13911784610799D-13 0.74505717438697D-15
|
|
1 4 2 3 -0.74471926015246D-05 -0.89354316960500D-05
|
|
2 4 2 3 -0.10953695384064D-05 -0.84338130554066D-05
|
|
3 4 2 3 -0.36425165926131D-15 0.10916509023547D-14
|
|
1 5 2 3 0.12479930527148D-04 -0.55459887104376D-05
|
|
2 5 2 3 -0.95551299328150D-06 0.46152597945259D-06
|
|
3 5 2 3 -0.39718642091531D-15 0.25544532906806D-15
|
|
1 1 3 3 -0.97161789989855D-15 -0.23643964428159D-14
|
|
2 1 3 3 -0.93788313776659D-14 -0.12683864786826D-14
|
|
3 1 3 3 0.13062711189758D+00 0.53973772487792D-07
|
|
1 2 3 3 0.10910530191436D-12 0.86118868994085D-14
|
|
2 2 3 3 -0.56923131377955D-14 0.64683237676714D-14
|
|
3 2 3 3 -0.97036046500869D-13 0.46554113237577D-14
|
|
1 3 3 3 -0.46074781616640D-14 -0.23263045898649D-14
|
|
2 3 3 3 -0.13911784610799D-13 -0.74505717438697D-15
|
|
3 3 3 3 0.83699547761989D+00 0.00000000000000D+00
|
|
1 4 3 3 0.19029008113581D-14 0.19707234016686D-14
|
|
2 4 3 3 0.48664562853497D-15 -0.18168816409616D-14
|
|
3 4 3 3 0.15834503354902D-05 -0.28817951842419D-05
|
|
1 5 3 3 0.19913015187078D-13 0.72906045519886D-15
|
|
2 5 3 3 -0.42467377452682D-15 -0.43461193755922D-16
|
|
3 5 3 3 -0.22284525857081D-13 -0.10907194611249D-14
|
|
1 1 1 4 -0.60745260341174D-06 -0.12768740190007D-04
|
|
2 1 1 4 0.10382679769245D-14 -0.65775156281206D-15
|
|
3 1 1 4 -0.30144922398385D-13 0.15454106437597D-14
|
|
1 2 1 4 -0.17546852877676D+01 -0.18361197033812D-04
|
|
2 2 1 4 -0.16327632003523D-13 0.11269642579650D-13
|
|
3 2 1 4 0.24094492037002D-13 0.61316538759339D-14
|
|
1 3 1 4 -0.16400483255682D-04 -0.24741673611192D-05
|
|
2 3 1 4 0.24793721762725D-15 0.12863790490059D-14
|
|
3 3 1 4 0.19029008113581D-14 -0.19707234016686D-14
|
|
1 4 1 4 0.21976780079713D+01 0.00000000000000D+00
|
|
2 4 1 4 -0.78911844713370D-14 -0.35334685778406D-14
|
|
3 4 1 4 -0.51574672929785D-14 -0.25208970213126D-14
|
|
1 5 1 4 0.81843093122134D+00 -0.12050647801078D-05
|
|
2 5 1 4 -0.31657957543139D-14 -0.79115200588448D-14
|
|
3 5 1 4 -0.49427526372548D-14 -0.21495919158939D-15
|
|
1 1 2 4 0.46489787534249D-05 0.39775025577914D-05
|
|
2 1 2 4 -0.54232927476897D-05 -0.74155896290818D-05
|
|
3 1 2 4 -0.49918315182455D-15 0.30204044833010D-15
|
|
1 2 2 4 0.10435539812509D-04 -0.26125414555755D-04
|
|
2 2 2 4 -0.79610864072131D+01 -0.29696068387612D-05
|
|
3 2 2 4 -0.27724572038857D-13 0.94419721904749D-15
|
|
1 3 2 4 -0.62091732463736D-06 0.30684364609967D-05
|
|
2 3 2 4 -0.10894141351819D-05 0.84371434027880D-05
|
|
3 3 2 4 0.48664562853497D-15 0.18168816409616D-14
|
|
1 4 2 4 -0.19130198330064D-04 0.49809103412479D-04
|
|
2 4 2 4 0.10931945174768D+02 0.00000000000000D+00
|
|
3 4 2 4 0.40511772636637D-13 -0.83483579100524D-15
|
|
1 5 2 4 0.67883291097016D-06 -0.68370878857219D-06
|
|
2 5 2 4 -0.14234660268868D+01 0.94401044498782D-06
|
|
3 5 2 4 0.69955660604738D-14 -0.14338722529530D-16
|
|
1 1 3 4 0.49049505922202D-05 -0.46501982758879D-05
|
|
2 1 3 4 -0.29057414733239D-15 0.70527256110957D-15
|
|
3 1 3 4 0.17444727640413D-05 0.11906121813845D-04
|
|
1 2 3 4 0.30982846641813D-04 -0.12753054219478D-04
|
|
2 2 3 4 -0.35381488411985D-13 -0.10273744747364D-14
|
|
3 2 3 4 0.13642067747108D+00 0.11689269181808D-04
|
|
1 3 3 4 0.30344968122882D-05 0.24791097212478D-05
|
|
2 3 3 4 0.40381548441860D-15 0.21741532788671D-14
|
|
3 3 3 4 0.15834503354902D-05 0.28817951842419D-05
|
|
1 4 3 4 0.39378808153561D-05 0.94474802957994D-05
|
|
2 4 3 4 -0.25254300096460D-13 0.17136012646103D-14
|
|
3 4 3 4 0.12194490960051D+01 0.00000000000000D+00
|
|
1 5 3 4 -0.50431707138169D-05 0.81217229174237D-05
|
|
2 5 3 4 0.75508689974808D-14 0.12850420591462D-14
|
|
3 5 3 4 -0.14234668294391D+01 -0.13272942074587D-04
|
|
1 1 1 5 -0.14498727953882D-05 0.17654820196496D-04
|
|
2 1 1 5 0.17109694642940D-04 -0.12868569148022D-04
|
|
3 1 1 5 -0.17847234013274D-17 0.19097657444960D-16
|
|
1 2 1 5 -0.17547032416978D+01 0.10640803678053D-05
|
|
2 2 1 5 0.25757529769276D-05 -0.49441647740611D-06
|
|
3 2 1 5 -0.19441882499229D-13 0.00000000000000D+00
|
|
1 3 1 5 -0.18647429966499D-04 -0.43735331732086D-05
|
|
2 3 1 5 0.12479930527148D-04 0.55459887104376D-05
|
|
3 3 1 5 0.19913015187078D-13 -0.72906045519886D-15
|
|
1 4 1 5 0.81843093122134D+00 0.12050647801078D-05
|
|
2 4 1 5 0.67883291097016D-06 0.68370878857219D-06
|
|
3 4 1 5 -0.50431707138169D-05 -0.81217229174237D-05
|
|
1 5 1 5 0.21976780079731D+01 0.00000000000000D+00
|
|
2 5 1 5 0.96696384304521D-14 0.00000000000000D+00
|
|
3 5 1 5 0.15800968643129D-13 0.00000000000000D+00
|
|
1 1 2 5 -0.10348249509457D-13 0.32930468403633D-15
|
|
2 1 2 5 -0.12763209108924D-04 -0.15621751129915D-04
|
|
3 1 2 5 -0.34715684771389D-18 0.71237865822693D-16
|
|
1 2 2 5 0.35543371546456D-14 -0.13160009435084D-13
|
|
2 2 2 5 0.13644070091772D+00 -0.81055014412722D-05
|
|
3 2 2 5 -0.19207905139877D-13 0.00000000000000D+00
|
|
1 3 2 5 -0.76672244693143D-14 0.36986958990713D-14
|
|
2 3 2 5 -0.95551299328150D-06 -0.46152597945259D-06
|
|
3 3 2 5 -0.42467377452682D-15 0.43461193755922D-16
|
|
1 4 2 5 -0.31657957543139D-14 0.79115200588448D-14
|
|
2 4 2 5 -0.14234660268868D+01 -0.94401044498782D-06
|
|
3 4 2 5 0.75508689974808D-14 -0.12850420591462D-14
|
|
1 5 2 5 0.96696384304521D-14 0.00000000000000D+00
|
|
2 5 2 5 0.12194490960069D+01 0.00000000000000D+00
|
|
3 5 2 5 0.15127902076683D-13 0.00000000000000D+00
|
|
1 1 3 5 -0.23360975064202D-13 -0.11482010053645D-14
|
|
2 1 3 5 -0.94953111692436D-17 0.14793803451390D-15
|
|
3 1 3 5 0.13675090502267D-13 -0.56628743420010D-15
|
|
1 2 3 5 -0.27623330552506D-13 0.11260856199893D-14
|
|
2 2 3 5 -0.17670165510680D-13 0.41618246000806D-14
|
|
3 2 3 5 -0.79610864072132D+01 -0.29696068387612D-05
|
|
1 3 3 5 0.22414850766911D-13 0.42217752024216D-15
|
|
2 3 3 5 -0.39718642091531D-15 -0.25544532906806D-15
|
|
3 3 3 5 -0.22284525857081D-13 0.10907194611249D-14
|
|
1 4 3 5 -0.49427526372548D-14 0.21495919158939D-15
|
|
2 4 3 5 0.69955660604738D-14 0.14338722529530D-16
|
|
3 4 3 5 -0.14234668294391D+01 0.13272942074587D-04
|
|
1 5 3 5 0.15800968643129D-13 0.00000000000000D+00
|
|
2 5 3 5 0.15127902076683D-13 0.00000000000000D+00
|
|
3 5 3 5 0.10931945174769D+02 0.00000000000000D+00
|
|
|
|
2nd derivatives (non-stat.) - # elements : 225
|
|
qpt 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.0
|
|
1 1 1 1 0.29644529102786D+01 0.00000000000000D+00
|
|
2 1 1 1 0.54339261523365D-04 -0.18460112734109D-04
|
|
3 1 1 1 -0.20205674881314D-14 0.25052188343947D-15
|
|
1 2 1 1 -0.32754800459116D-05 0.60807647473634D-05
|
|
2 2 1 1 -0.42587062247086D+01 -0.25947845697948D-05
|
|
3 2 1 1 0.51557389932787D-14 0.80435966026757D-15
|
|
1 3 1 1 0.15995451861112D-05 -0.70608469334380D-06
|
|
2 3 1 1 0.19954309068672D-05 0.13744902303657D-04
|
|
3 3 1 1 0.79723056801070D-15 0.33631655791776D-15
|
|
1 4 1 1 0.81136506570135D-05 0.14841098251496D-04
|
|
2 4 1 1 0.91488178020609D-05 -0.25162107584168D-05
|
|
3 4 1 1 -0.13183942960995D-13 0.33290044483561D-14
|
|
1 5 1 1 -0.13087407312079D-05 0.24179910944687D-05
|
|
2 5 1 1 0.10711312884030D+01 0.33503978442853D-06
|
|
3 5 1 1 -0.18023757658621D-14 -0.26351847264651D-15
|
|
1 1 2 1 0.54339261523365D-04 0.18460112734109D-04
|
|
2 1 2 1 0.29644529102789D+01 0.00000000000000D+00
|
|
3 1 2 1 -0.27661140551414D-05 -0.17552162728611D-04
|
|
1 2 2 1 -0.42587086173553D+01 -0.66337896666679D-05
|
|
2 2 2 1 -0.25981511947461D-14 0.00000000000000D+00
|
|
3 2 2 1 0.15365722663612D-05 -0.26113056297143D-05
|
|
1 3 2 1 0.59264197027115D-05 -0.63993947528436D-05
|
|
2 3 2 1 0.57444407860003D-05 -0.16084152925665D-04
|
|
3 3 2 1 0.27455356479763D-05 -0.72657153176818D-05
|
|
1 4 2 1 -0.36745858120358D-18 -0.27458454911917D-14
|
|
2 4 2 1 0.26997127671226D-13 -0.38393157171262D-15
|
|
3 4 2 1 -0.12796768403290D-17 -0.17296570663396D-16
|
|
1 5 2 1 0.10711278365613D+01 -0.47938512127807D-05
|
|
2 5 2 1 -0.71636354337219D-14 0.00000000000000D+00
|
|
3 5 2 1 -0.14150443987690D-05 0.46406532176631D-05
|
|
1 1 3 1 -0.27661141339812D-05 0.17552162724372D-04
|
|
2 1 3 1 -0.27661140551414D-05 0.17552162728611D-04
|
|
3 1 3 1 0.12400485771698D+01 0.00000000000000D+00
|
|
1 2 3 1 0.63720277545998D-05 -0.25727653487810D-05
|
|
2 2 3 1 0.63720277189922D-05 -0.25727653539668D-05
|
|
3 2 3 1 0.34342651690651D-05 0.59638715016516D-06
|
|
1 3 3 1 0.41421640665356D-05 -0.73261606255445D-05
|
|
2 3 3 1 -0.38174439766972D-05 -0.16138590869498D-07
|
|
3 3 3 1 -0.53181262053114D-05 -0.15099287651043D-05
|
|
1 4 3 1 -0.38174440693611D-05 -0.16138589800727D-07
|
|
2 4 3 1 0.41421640653191D-05 -0.73261606237824D-05
|
|
3 4 3 1 -0.53181262074800D-05 -0.15099287558578D-05
|
|
1 5 3 1 0.57568591916601D-05 -0.84088762703217D-05
|
|
2 5 3 1 0.57568591978336D-05 -0.84088762720869D-05
|
|
3 5 3 1 0.27774247772391D-05 -0.49269284022858D-05
|
|
1 1 1 2 -0.77006035008477D-06 -0.28404850830859D-05
|
|
2 1 1 2 -0.42587086173553D+01 0.66337896666679D-05
|
|
3 1 1 2 0.15358151487591D-13 -0.41702361330706D-15
|
|
1 2 1 2 0.17224809426890D+02 0.00000000000000D+00
|
|
2 2 1 2 0.14259945147691D-03 0.51459238206075D-04
|
|
3 2 1 2 -0.60056688611414D-13 -0.86147891795449D-14
|
|
1 3 1 2 0.12080934560889D-04 0.95674210606255D-06
|
|
2 3 1 2 -0.11579458443894D-04 0.12135120554394D-04
|
|
3 3 1 2 -0.71007857063801D-13 -0.32194845777347D-14
|
|
1 4 1 2 -0.21403110018922D-05 -0.90302447380411D-05
|
|
2 4 1 2 0.83810179771348D-05 -0.13348643645186D-04
|
|
3 4 1 2 -0.42608010417122D-14 -0.18338401971101D-14
|
|
1 5 1 2 -0.11127914801784D+01 -0.33240292984661D-05
|
|
2 5 1 2 -0.87832369981945D-05 0.60948197937372D-05
|
|
3 5 1 2 -0.16821104220519D-14 0.53286523885655D-15
|
|
1 1 2 2 -0.42587062247086D+01 0.25947845697948D-05
|
|
2 1 2 2 -0.25981511947461D-14 0.00000000000000D+00
|
|
3 1 2 2 0.63720277189922D-05 0.25727653539668D-05
|
|
1 2 2 2 0.14259945147691D-03 -0.51459238206075D-04
|
|
2 2 2 2 0.17224809426891D+02 0.00000000000000D+00
|
|
3 2 2 2 0.46699109597983D-04 -0.74388730604011D-04
|
|
1 3 2 2 0.22703667033221D-04 0.26677731982667D-04
|
|
2 3 2 2 0.32878204271820D-05 -0.10268321622811D-05
|
|
3 3 2 2 0.68770434949652D-06 -0.11678207874551D-04
|
|
1 4 2 2 -0.23039585395582D-12 0.24762744848039D-14
|
|
2 4 2 2 -0.12434900922915D-12 0.24783375459526D-13
|
|
3 4 2 2 -0.11238101596786D-13 -0.18017689484818D-14
|
|
1 5 2 2 0.44721740308468D-05 0.62262175648877D-06
|
|
2 5 2 2 -0.11127914801784D+01 -0.33240292984661D-05
|
|
3 5 2 2 0.12599387102812D-04 0.11705033806455D-04
|
|
1 1 3 2 0.15365723311978D-05 0.26113056275646D-05
|
|
2 1 3 2 0.15365722663612D-05 0.26113056297143D-05
|
|
3 1 3 2 0.29453095065747D-05 -0.54329697432878D-06
|
|
1 2 3 2 0.46699109612502D-04 0.74388730567754D-04
|
|
2 2 3 2 0.46699109597983D-04 0.74388730604011D-04
|
|
3 2 3 2 0.14307329651251D+02 0.00000000000000D+00
|
|
1 3 3 2 -0.41115960513098D-05 0.13483753395530D-04
|
|
2 3 3 2 -0.42015065924475D-05 0.32149414557818D-05
|
|
3 3 3 2 -0.38859228822874D-07 0.23227121143632D-05
|
|
1 4 3 2 -0.42015065915594D-05 0.32149414467193D-05
|
|
2 4 3 2 -0.41115971041663D-05 0.13483753377435D-04
|
|
3 4 3 2 -0.38859098387623D-07 0.23227120841685D-05
|
|
1 5 3 2 0.14558789277077D-06 -0.10785520446740D-04
|
|
2 5 3 2 0.14558788166988D-06 -0.10785520437476D-04
|
|
3 5 3 2 -0.80602478575939D+01 -0.45312440314123D-05
|
|
1 1 1 3 0.80635993798459D-06 0.90464804049568D-06
|
|
2 1 1 3 0.59264197027115D-05 0.63993947528436D-05
|
|
3 1 1 3 0.17037971182936D-14 0.28394995213295D-15
|
|
1 2 1 3 0.12614159566765D-04 -0.40796660556378D-05
|
|
2 2 1 3 0.22703667033221D-04 -0.26677731982667D-04
|
|
3 2 1 3 -0.21814608073053D-12 -0.31994196142012D-14
|
|
1 3 1 3 0.17409459669304D+02 0.00000000000000D+00
|
|
2 3 1 3 -0.92069397293167D-05 0.93164164143777D-06
|
|
3 3 1 3 -0.12476041532935D-13 -0.42199807511294D-14
|
|
1 4 1 3 0.34009086219699D-06 -0.13193078248483D-05
|
|
2 4 1 3 -0.63123020754901D-01 0.37241371358758D-05
|
|
3 4 1 3 0.52228162604758D-15 -0.16896790784047D-14
|
|
1 5 1 3 -0.81461742557143D-05 -0.28851928713414D-05
|
|
2 5 1 3 0.26038623306217D-05 0.15441270695022D-04
|
|
3 5 1 3 0.31074223983795D-13 -0.86273964138408D-15
|
|
1 1 2 3 0.29555027811567D-06 -0.13474575263962D-04
|
|
2 1 2 3 0.57444407860003D-05 0.16084152925665D-04
|
|
3 1 2 3 -0.77607945613815D-13 0.28145349795121D-15
|
|
1 2 2 3 -0.16481187701801D-04 -0.18860619660899D-04
|
|
2 2 2 3 0.32878204271820D-05 0.10268321622811D-05
|
|
3 2 2 3 -0.68178397901360D-14 -0.36715509692750D-14
|
|
1 3 2 3 -0.89310957657501D-05 0.31983131890928D-05
|
|
2 3 2 3 0.12107262294030D+01 0.00000000000000D+00
|
|
3 3 2 3 0.82193173858261D-14 0.23385982932940D-14
|
|
1 4 2 3 0.24733684012990D+01 -0.10110895494302D-04
|
|
2 4 2 3 0.80831959761547D-05 0.82342849254236D-05
|
|
3 4 2 3 -0.79779953201886D-14 0.22198030695241D-14
|
|
1 5 2 3 0.11066554394619D-04 -0.32877506924985D-05
|
|
2 5 2 3 -0.64289920311309D-06 -0.16141087822089D-05
|
|
3 5 2 3 0.13340358866301D-14 -0.73689942573737D-15
|
|
1 1 3 3 0.33659383586818D-05 0.68845746553594D-05
|
|
2 1 3 3 0.27455356479763D-05 0.72657153176818D-05
|
|
3 1 3 3 -0.13398951632565D-04 0.21905684617524D-05
|
|
1 2 3 3 -0.23377139204942D-04 -0.74875861322610D-05
|
|
2 2 3 3 0.68770434949652D-06 0.11678207874551D-04
|
|
3 2 3 3 -0.29641016140079D-05 -0.49084233845468D-05
|
|
1 3 3 3 -0.14410181838164D-04 -0.65762029793098D-05
|
|
2 3 3 3 0.16919754996405D-04 -0.18146675070521D-04
|
|
3 3 3 3 0.10026804688719D+01 0.00000000000000D+00
|
|
1 4 3 3 0.42561604285352D-05 0.38383658875621D-05
|
|
2 4 3 3 0.67979940168487D-05 -0.65424304148629D-05
|
|
3 4 3 3 -0.45560219444540D-05 -0.11715973537272D-05
|
|
1 5 3 3 0.15895703839226D-05 -0.13658376155393D-05
|
|
2 5 3 3 0.67236011142220D-05 -0.71018649424936D-05
|
|
3 5 3 3 0.35106729284298D-05 -0.33746799068591D-05
|
|
1 1 1 4 0.81136506570135D-05 -0.14841098251496D-04
|
|
2 1 1 4 -0.36745858120358D-18 0.27458454911917D-14
|
|
3 1 1 4 -0.38174440693611D-05 0.16138589800727D-07
|
|
1 2 1 4 -0.21403110018922D-05 0.90302447380411D-05
|
|
2 2 1 4 -0.23039585395582D-12 -0.24762744848039D-14
|
|
3 2 1 4 -0.42015065915594D-05 -0.32149414467193D-05
|
|
1 3 1 4 0.34009086219699D-06 0.13193078248483D-05
|
|
2 3 1 4 0.24733684012990D+01 0.10110895494302D-04
|
|
3 3 1 4 0.42561604285352D-05 -0.38383658875621D-05
|
|
1 4 1 4 0.12107262294021D+01 0.00000000000000D+00
|
|
2 4 1 4 0.17071413214445D-13 0.00000000000000D+00
|
|
3 4 1 4 0.99573080078923D-14 0.00000000000000D+00
|
|
1 5 1 4 -0.14202092775368D-05 -0.68054796052917D-05
|
|
2 5 1 4 0.45912772425664D-15 -0.10212475579817D-14
|
|
3 5 1 4 0.70278188174410D-06 -0.78996717183932D-05
|
|
1 1 2 4 0.91488178020609D-05 0.25162107584168D-05
|
|
2 1 2 4 0.26997127671226D-13 0.38393157171262D-15
|
|
3 1 2 4 0.41421640653191D-05 0.73261606237824D-05
|
|
1 2 2 4 0.83810179771348D-05 0.13348643645186D-04
|
|
2 2 2 4 -0.12434900922915D-12 -0.24783375459526D-13
|
|
3 2 2 4 -0.41115971041663D-05 -0.13483753377435D-04
|
|
1 3 2 4 -0.63123020754901D-01 -0.37241371358758D-05
|
|
2 3 2 4 0.80831959761547D-05 -0.82342849254236D-05
|
|
3 3 2 4 0.67979940168487D-05 0.65424304148629D-05
|
|
1 4 2 4 0.17071413214445D-13 0.00000000000000D+00
|
|
2 4 2 4 0.17409459669303D+02 0.00000000000000D+00
|
|
3 4 2 4 0.14921530249590D-13 0.00000000000000D+00
|
|
1 5 2 4 -0.13746940876765D-06 -0.56511635726749D-05
|
|
2 5 2 4 0.50320279423748D-14 -0.25694596402898D-14
|
|
3 5 2 4 0.30795536626350D-05 -0.53595656267870D-05
|
|
1 1 3 4 -0.13183942960995D-13 -0.33290044483561D-14
|
|
2 1 3 4 -0.12796768403290D-17 0.17296570663396D-16
|
|
3 1 3 4 -0.53181262074800D-05 0.15099287558578D-05
|
|
1 2 3 4 -0.42608010417122D-14 0.18338401971101D-14
|
|
2 2 3 4 -0.11238101596786D-13 0.18017689484818D-14
|
|
3 2 3 4 -0.38859098387623D-07 -0.23227120841685D-05
|
|
1 3 3 4 0.52228162604758D-15 0.16896790784047D-14
|
|
2 3 3 4 -0.79779953201886D-14 -0.22198030695241D-14
|
|
3 3 3 4 -0.45560219444540D-05 0.11715973537272D-05
|
|
1 4 3 4 0.99573080078923D-14 0.00000000000000D+00
|
|
2 4 3 4 0.14921530249590D-13 0.00000000000000D+00
|
|
3 4 3 4 0.10026804688682D+01 0.00000000000000D+00
|
|
1 5 3 4 0.14614134905285D-15 -0.20573412663847D-15
|
|
2 5 3 4 0.21944312933470D-13 -0.42556309379214D-15
|
|
3 5 3 4 -0.12135736071360D-05 0.13696841158184D-05
|
|
1 1 1 5 -0.10679073681089D-05 -0.20968909163623D-06
|
|
2 1 1 5 0.10711278365613D+01 0.47938512127807D-05
|
|
3 1 1 5 -0.35147681476009D-14 0.34447178555342D-15
|
|
1 2 1 5 -0.11128061536483D+01 0.26188604466445D-05
|
|
2 2 1 5 0.44721740308468D-05 -0.62262175648877D-06
|
|
3 2 1 5 -0.92962024344199D-14 -0.23240597001914D-14
|
|
1 3 1 5 -0.67538716528339D-05 0.17332953908803D-05
|
|
2 3 1 5 0.11976968210302D-04 0.20449580461807D-05
|
|
3 3 1 5 0.33697052477375D-13 0.81478994452272D-15
|
|
1 4 1 5 -0.14202092775368D-05 0.68054796052917D-05
|
|
2 4 1 5 -0.13746940876765D-06 0.56511635726749D-05
|
|
3 4 1 5 0.14614134905285D-15 0.20573412663847D-15
|
|
1 5 1 5 0.15983758454954D+01 0.00000000000000D+00
|
|
2 5 1 5 0.21314095540615D-04 -0.18612346892977D-04
|
|
3 5 1 5 -0.14540850977083D-13 0.32160010056113D-14
|
|
1 1 2 5 0.10711312884030D+01 -0.33503978442853D-06
|
|
2 1 2 5 -0.71636354337219D-14 0.00000000000000D+00
|
|
3 1 2 5 0.57568591978336D-05 0.84088762720869D-05
|
|
1 2 2 5 -0.87832369981945D-05 -0.60948197937372D-05
|
|
2 2 2 5 -0.11128061536484D+01 0.26188604466445D-05
|
|
3 2 2 5 0.14558788166988D-06 0.10785520437476D-04
|
|
1 3 2 5 0.26038623306217D-05 -0.15441270695022D-04
|
|
2 3 2 5 -0.64289920311309D-06 0.16141087822089D-05
|
|
3 3 2 5 0.67236011142220D-05 0.71018649424936D-05
|
|
1 4 2 5 0.45912772425664D-15 0.10212475579817D-14
|
|
2 4 2 5 0.50320279423748D-14 0.25694596402898D-14
|
|
3 4 2 5 0.21944312933470D-13 0.42556309379214D-15
|
|
1 5 2 5 0.21314095540615D-04 0.18612346892977D-04
|
|
2 5 2 5 0.15983758454954D+01 0.00000000000000D+00
|
|
3 5 2 5 -0.13602522455296D-05 0.18989375586109D-04
|
|
1 1 3 5 -0.14150444179197D-05 -0.46406532197496D-05
|
|
2 1 3 5 -0.14150443987690D-05 -0.46406532176631D-05
|
|
3 1 3 5 0.29399443905663D-05 0.49065286386988D-05
|
|
1 2 3 5 0.12599387107402D-04 -0.11705033802224D-04
|
|
2 2 3 5 0.12599387102812D-04 -0.11705033806455D-04
|
|
3 2 3 5 -0.80602615722970D+01 0.46500863591226D-05
|
|
1 3 3 5 0.30795540785478D-05 0.53595656260946D-05
|
|
2 3 3 5 0.70278188045848D-06 0.78996717217015D-05
|
|
3 3 3 5 -0.12135736065608D-05 -0.13696841089290D-05
|
|
1 4 3 5 0.70278188174410D-06 0.78996717183932D-05
|
|
2 4 3 5 0.30795536626350D-05 0.53595656267870D-05
|
|
3 4 3 5 -0.12135736071360D-05 -0.13696841158184D-05
|
|
1 5 3 5 -0.13602523134781D-05 -0.18989375584553D-04
|
|
2 5 3 5 -0.13602522455296D-05 -0.18989375586109D-04
|
|
3 5 3 5 0.10796800609289D+02 0.00000000000000D+00
|
|
|
|
2nd derivatives (non-stat.) - # elements : 225
|
|
qpt 5.00000000E-01 5.00000000E-01 5.00000000E-01 1.0
|
|
1 1 1 1 0.24807170462805D+01 0.00000000000000D+00
|
|
2 1 1 1 0.11826025805113D-04 0.24496341976380D-04
|
|
3 1 1 1 0.11826025798224D-04 0.24496341974767D-04
|
|
1 2 1 1 -0.13635104756694D-05 -0.37795223949190D-05
|
|
2 2 1 1 -0.31080716077402D-05 0.73231733145403D-05
|
|
3 2 1 1 -0.31080713122463D-05 0.73231733115945D-05
|
|
1 3 1 1 -0.23690247926222D-05 0.52065813995864D-07
|
|
2 3 1 1 -0.46720843285891D-05 0.84983248726526D-07
|
|
3 3 1 1 -0.46720843547814D-05 0.84983250787096D-07
|
|
1 4 1 1 0.24931314788282D-06 -0.28505932757750D-05
|
|
2 4 1 1 -0.44466137650876D-05 0.18978857610235D-05
|
|
3 4 1 1 0.64345814124935D+00 -0.11261594181757D-04
|
|
1 5 1 1 0.24931312497924D-06 -0.28505932748842D-05
|
|
2 5 1 1 0.64345814124860D+00 -0.11261594180987D-04
|
|
3 5 1 1 -0.44466137696380D-05 0.18978857609231D-05
|
|
1 1 2 1 0.11826025805113D-04 -0.24496341976380D-04
|
|
2 1 2 1 0.24807170462807D+01 0.00000000000000D+00
|
|
3 1 2 1 0.16590691652658D-13 0.00000000000000D+00
|
|
1 2 2 1 0.20401513842284D-05 0.26271041961004D-06
|
|
2 2 2 1 0.98918579358353D-14 0.21451119065696D-14
|
|
3 2 2 1 0.63310503911643D-13 0.76050801213725D-15
|
|
1 3 2 1 -0.19764357432438D-05 0.18836166621127D-05
|
|
2 3 2 1 0.54993750492293D-05 0.53141677475911D-05
|
|
3 3 2 1 0.64345814124935D+00 -0.11261594181757D-04
|
|
1 4 2 1 -0.10444981479409D-15 0.00000000000000D+00
|
|
2 4 2 1 0.36824441587665D-14 0.00000000000000D+00
|
|
3 4 2 1 -0.29001641793205D-14 0.00000000000000D+00
|
|
1 5 2 1 0.64345814124860D+00 -0.11261594180987D-04
|
|
2 5 2 1 -0.88290242367970D-14 0.00000000000000D+00
|
|
3 5 2 1 -0.28887805869387D-14 0.00000000000000D+00
|
|
1 1 3 1 0.11826025798224D-04 -0.24496341974767D-04
|
|
2 1 3 1 0.16590691652658D-13 0.00000000000000D+00
|
|
3 1 3 1 0.24807170462807D+01 0.00000000000000D+00
|
|
1 2 3 1 0.20401513540572D-05 0.26271041466514D-06
|
|
2 2 3 1 0.63310503911643D-13 0.76050801213725D-15
|
|
3 2 3 1 0.93367474196660D-14 0.15812238633982D-14
|
|
1 3 3 1 -0.19764357413268D-05 0.18836166615181D-05
|
|
2 3 3 1 0.64346633602480D+00 0.49778225071258D-05
|
|
3 3 3 1 -0.31714944261454D-14 0.00000000000000D+00
|
|
1 4 3 1 0.64346633602480D+00 0.49778225071258D-05
|
|
2 4 3 1 -0.29001641793205D-14 0.00000000000000D+00
|
|
3 4 3 1 -0.88290246338437D-14 0.00000000000000D+00
|
|
1 5 3 1 0.21201320456598D-14 0.00000000000000D+00
|
|
2 5 3 1 -0.28887805869387D-14 0.00000000000000D+00
|
|
3 5 3 1 0.38906109937214D-14 0.00000000000000D+00
|
|
1 1 1 2 -0.18588594115749D-05 0.14070665379856D-05
|
|
2 1 1 2 0.20401513842284D-05 -0.26271041961004D-06
|
|
3 1 1 2 0.20401513540572D-05 -0.26271041466514D-06
|
|
1 2 1 2 0.18255003161417D+02 0.00000000000000D+00
|
|
2 2 1 2 0.47260184009816D-05 -0.10089786064001D-04
|
|
3 2 1 2 0.47260183952730D-05 -0.10089786093191D-04
|
|
1 3 1 2 0.18556244045412D-04 0.18836751519130D-04
|
|
2 3 1 2 -0.74574578119128D-05 -0.26009553158308D-04
|
|
3 3 1 2 -0.74574578663192D-05 -0.26009553153142D-04
|
|
1 4 1 2 0.10642228675324D-04 -0.20121057957576D-05
|
|
2 4 1 2 0.21220318450715D-04 -0.33435456134165D-05
|
|
3 4 1 2 0.13487169378975D-04 -0.37118761563011D-05
|
|
1 5 1 2 0.10642228599766D-04 -0.20121058098730D-05
|
|
2 5 1 2 0.13487169362388D-04 -0.37118761573006D-05
|
|
3 5 1 2 0.21220318464445D-04 -0.33435455986133D-05
|
|
1 1 2 2 -0.31080716077402D-05 -0.73231733145403D-05
|
|
2 1 2 2 0.98918579358353D-14 -0.21451119065696D-14
|
|
3 1 2 2 0.63310503911643D-13 -0.76050801213725D-15
|
|
1 2 2 2 0.47260184009816D-05 0.10089786064001D-04
|
|
2 2 2 2 0.18255003161417D+02 0.00000000000000D+00
|
|
3 2 2 2 0.49227446326213D-13 0.00000000000000D+00
|
|
1 3 2 2 0.12481451210388D-04 0.18884373736309D-05
|
|
2 3 2 2 -0.37567984998625D-05 0.46788990930665D-06
|
|
3 3 2 2 -0.11935071074190D-13 0.11542451088893D-14
|
|
1 4 2 2 -0.21600102770234D-12 -0.12299150403738D-14
|
|
2 4 2 2 -0.12438691845898D-12 0.20078336956656D-13
|
|
3 4 2 2 -0.26103764055966D-13 0.46049047437554D-14
|
|
1 5 2 2 -0.83836394181432D-14 0.13693956942438D-14
|
|
2 5 2 2 0.65254016650900D-13 -0.77661852679424D-15
|
|
3 5 2 2 0.52690401678140D-14 0.33074314411504D-14
|
|
1 1 3 2 -0.31080713122463D-05 -0.73231733115945D-05
|
|
2 1 3 2 0.63310503911643D-13 -0.76050801213725D-15
|
|
3 1 3 2 0.93367474196660D-14 -0.15812238633982D-14
|
|
1 2 3 2 0.47260183952730D-05 0.10089786093191D-04
|
|
2 2 3 2 0.49227446326213D-13 0.00000000000000D+00
|
|
3 2 3 2 0.18255003161417D+02 0.00000000000000D+00
|
|
1 3 3 2 0.12481451465650D-04 0.18884373834911D-05
|
|
2 3 3 2 -0.12560410134425D-05 0.81769171015804D-06
|
|
3 3 3 2 -0.10336604568845D-12 -0.32335150630822D-14
|
|
1 4 3 2 -0.91531250538098D-14 0.13692183300476D-14
|
|
2 4 3 2 -0.26103764055966D-13 0.46049047437554D-14
|
|
3 4 3 2 0.95003161370093D-13 -0.26263817304440D-14
|
|
1 5 3 2 -0.21772474501176D-12 -0.12297775416188D-14
|
|
2 5 3 2 0.52690401678140D-14 0.33074314411504D-14
|
|
3 5 3 2 -0.15233231459842D-12 0.19029679141486D-13
|
|
1 1 1 3 -0.31668999328910D-05 0.34363406496761D-06
|
|
2 1 1 3 -0.19764357432438D-05 -0.18836166621127D-05
|
|
3 1 1 3 -0.19764357413268D-05 -0.18836166615181D-05
|
|
1 2 1 3 0.16973412540324D-04 -0.14509109591970D-04
|
|
2 2 1 3 0.12481451210388D-04 -0.18884373736309D-05
|
|
3 2 1 3 0.12481451465650D-04 -0.18884373834911D-05
|
|
1 3 1 3 0.17731980101299D+02 0.00000000000000D+00
|
|
2 3 1 3 0.13648876173744D-05 -0.24259353087219D-05
|
|
3 3 1 3 0.13648875923473D-05 -0.24259353071719D-05
|
|
1 4 1 3 -0.31548618072109D-05 -0.33310407907675D-05
|
|
2 4 1 3 0.15398333560843D+00 0.98584044433209D-05
|
|
3 4 1 3 0.31140402403442D-05 0.12161269148566D-05
|
|
1 5 1 3 -0.31548618282750D-05 -0.33310407914608D-05
|
|
2 5 1 3 0.31140402411556D-05 0.12161269174472D-05
|
|
3 5 1 3 0.15398333560783D+00 0.98584044403932D-05
|
|
1 1 2 3 -0.15204095459511D-05 -0.86046710948699D-06
|
|
2 1 2 3 0.54993750492293D-05 -0.53141677475911D-05
|
|
3 1 2 3 0.64346633602480D+00 -0.49778225071258D-05
|
|
1 2 2 3 0.93464212517722D-06 0.54800750131850D-05
|
|
2 2 2 3 -0.37567984998625D-05 -0.46788990930665D-06
|
|
3 2 2 3 -0.12560410134425D-05 -0.81769171015804D-06
|
|
1 3 2 3 0.12120337799211D-04 0.30680581946844D-05
|
|
2 3 2 3 0.78176357879147D+00 0.00000000000000D+00
|
|
3 3 2 3 0.13739746367539D-04 0.13553481312210D-04
|
|
1 4 2 3 0.22225793848813D+01 -0.52185145027524D-05
|
|
2 4 2 3 -0.12848644968368D-05 0.35362481920985D-05
|
|
3 4 2 3 0.33507451553979D-07 -0.18311150152406D-06
|
|
1 5 2 3 -0.14336959884479D-05 0.25723293644448D-05
|
|
2 5 2 3 -0.22257030190510D-05 -0.20423069063546D-05
|
|
3 5 2 3 0.42899243245525D-05 0.19776104187977D-07
|
|
1 1 3 3 -0.46720843547814D-05 -0.84983250787096D-07
|
|
2 1 3 3 0.64345814124935D+00 0.11261594181757D-04
|
|
3 1 3 3 -0.31714944261454D-14 0.00000000000000D+00
|
|
1 2 3 3 -0.74574578663192D-05 0.26009553153142D-04
|
|
2 2 3 3 -0.11935071074190D-13 -0.11542451088893D-14
|
|
3 2 3 3 -0.10336604568845D-12 0.32335150630822D-14
|
|
1 3 3 3 0.13648875923473D-05 0.24259353071719D-05
|
|
2 3 3 3 0.13739746367539D-04 -0.13553481312210D-04
|
|
3 3 3 3 0.78176357879420D+00 0.00000000000000D+00
|
|
1 4 3 3 -0.12720792273959D-14 0.00000000000000D+00
|
|
2 4 3 3 0.17332683526285D-14 0.00000000000000D+00
|
|
3 4 3 3 0.31612373756617D-14 0.00000000000000D+00
|
|
1 5 3 3 0.22225793848813D+01 0.52185145027524D-05
|
|
2 5 3 3 0.17400984931683D-14 0.00000000000000D+00
|
|
3 5 3 3 -0.36961235556240D-14 0.00000000000000D+00
|
|
1 1 1 4 0.24931314788282D-06 0.28505932757750D-05
|
|
2 1 1 4 -0.10444981479409D-15 0.00000000000000D+00
|
|
3 1 1 4 0.64346633602480D+00 -0.49778225071258D-05
|
|
1 2 1 4 0.10642228675324D-04 0.20121057957576D-05
|
|
2 2 1 4 -0.21600102770234D-12 0.12299150403738D-14
|
|
3 2 1 4 -0.91531250538098D-14 -0.13692183300476D-14
|
|
1 3 1 4 -0.31548618072109D-05 0.33310407907675D-05
|
|
2 3 1 4 0.22225793848813D+01 0.52185145027524D-05
|
|
3 3 1 4 -0.12720792273959D-14 0.00000000000000D+00
|
|
1 4 1 4 0.78176357879056D+00 0.00000000000000D+00
|
|
2 4 1 4 0.16519966633652D-13 0.00000000000000D+00
|
|
3 4 1 4 0.10400740559041D-13 0.00000000000000D+00
|
|
1 5 1 4 0.24780777120429D-14 0.00000000000000D+00
|
|
2 5 1 4 0.65667830966074D-15 0.00000000000000D+00
|
|
3 5 1 4 0.65570294968801D-15 0.00000000000000D+00
|
|
1 1 2 4 -0.44466137650876D-05 -0.18978857610235D-05
|
|
2 1 2 4 0.36824441587665D-14 0.00000000000000D+00
|
|
3 1 2 4 -0.29001641793205D-14 0.00000000000000D+00
|
|
1 2 2 4 0.21220318450715D-04 0.33435456134165D-05
|
|
2 2 2 4 -0.12438691845898D-12 -0.20078336956656D-13
|
|
3 2 2 4 -0.26103764055966D-13 -0.46049047437554D-14
|
|
1 3 2 4 0.15398333560843D+00 -0.98584044433209D-05
|
|
2 3 2 4 -0.12848644968368D-05 -0.35362481920985D-05
|
|
3 3 2 4 0.17332683526285D-14 0.00000000000000D+00
|
|
1 4 2 4 0.16519966633652D-13 0.00000000000000D+00
|
|
2 4 2 4 0.17731980101298D+02 0.00000000000000D+00
|
|
3 4 2 4 0.17598937679112D-13 0.00000000000000D+00
|
|
1 5 2 4 0.65667830966074D-15 0.00000000000000D+00
|
|
2 5 2 4 -0.45324275274288D-14 0.00000000000000D+00
|
|
3 5 2 4 0.15398333560783D+00 0.98584044403932D-05
|
|
1 1 3 4 0.64345814124935D+00 0.11261594181757D-04
|
|
2 1 3 4 -0.29001641793205D-14 0.00000000000000D+00
|
|
3 1 3 4 -0.88290246338437D-14 0.00000000000000D+00
|
|
1 2 3 4 0.13487169378975D-04 0.37118761563011D-05
|
|
2 2 3 4 -0.26103764055966D-13 -0.46049047437554D-14
|
|
3 2 3 4 0.95003161370093D-13 0.26263817304440D-14
|
|
1 3 3 4 0.31140402403442D-05 -0.12161269148566D-05
|
|
2 3 3 4 0.33507451553979D-07 0.18311150152406D-06
|
|
3 3 3 4 0.31612373756617D-14 0.00000000000000D+00
|
|
1 4 3 4 0.10400740559041D-13 0.00000000000000D+00
|
|
2 4 3 4 0.17598937679112D-13 0.00000000000000D+00
|
|
3 4 3 4 0.78176357879056D+00 0.00000000000000D+00
|
|
1 5 3 4 0.65570294968801D-15 0.00000000000000D+00
|
|
2 5 3 4 0.22225793848813D+01 0.52185145027524D-05
|
|
3 5 3 4 -0.70906416802429D-14 0.00000000000000D+00
|
|
1 1 1 5 0.24931312497924D-06 0.28505932748842D-05
|
|
2 1 1 5 0.64345814124860D+00 0.11261594180987D-04
|
|
3 1 1 5 0.21201320456598D-14 0.00000000000000D+00
|
|
1 2 1 5 0.10642228599766D-04 0.20121058098730D-05
|
|
2 2 1 5 -0.83836394181432D-14 -0.13693956942438D-14
|
|
3 2 1 5 -0.21772474501176D-12 0.12297775416188D-14
|
|
1 3 1 5 -0.31548618282750D-05 0.33310407914608D-05
|
|
2 3 1 5 -0.14336959884479D-05 -0.25723293644448D-05
|
|
3 3 1 5 0.22225793848813D+01 -0.52185145027524D-05
|
|
1 4 1 5 0.24780777120429D-14 0.00000000000000D+00
|
|
2 4 1 5 0.65667830966074D-15 0.00000000000000D+00
|
|
3 4 1 5 0.65570294968801D-15 0.00000000000000D+00
|
|
1 5 1 5 0.78176357879238D+00 0.00000000000000D+00
|
|
2 5 1 5 0.10396131933817D-13 0.00000000000000D+00
|
|
3 5 1 5 0.16527531202840D-13 0.00000000000000D+00
|
|
1 1 2 5 0.64345814124860D+00 0.11261594180987D-04
|
|
2 1 2 5 -0.88290242367970D-14 0.00000000000000D+00
|
|
3 1 2 5 -0.28887805869387D-14 0.00000000000000D+00
|
|
1 2 2 5 0.13487169362388D-04 0.37118761573006D-05
|
|
2 2 2 5 0.65254016650900D-13 0.77661852679424D-15
|
|
3 2 2 5 0.52690401678140D-14 -0.33074314411504D-14
|
|
1 3 2 5 0.31140402411556D-05 -0.12161269174472D-05
|
|
2 3 2 5 -0.22257030190510D-05 0.20423069063546D-05
|
|
3 3 2 5 0.17400984931683D-14 0.00000000000000D+00
|
|
1 4 2 5 0.65667830966074D-15 0.00000000000000D+00
|
|
2 4 2 5 -0.45324275274288D-14 0.00000000000000D+00
|
|
3 4 2 5 0.22225793848813D+01 -0.52185145027524D-05
|
|
1 5 2 5 0.10396131933817D-13 0.00000000000000D+00
|
|
2 5 2 5 0.78176357879238D+00 0.00000000000000D+00
|
|
3 5 2 5 0.18166864914102D-13 0.00000000000000D+00
|
|
1 1 3 5 -0.44466137696380D-05 -0.18978857609231D-05
|
|
2 1 3 5 -0.28887805869387D-14 0.00000000000000D+00
|
|
3 1 3 5 0.38906109937214D-14 0.00000000000000D+00
|
|
1 2 3 5 0.21220318464445D-04 0.33435455986133D-05
|
|
2 2 3 5 0.52690401678140D-14 -0.33074314411504D-14
|
|
3 2 3 5 -0.15233231459842D-12 -0.19029679141486D-13
|
|
1 3 3 5 0.15398333560783D+00 -0.98584044403932D-05
|
|
2 3 3 5 0.42899243245525D-05 -0.19776104187977D-07
|
|
3 3 3 5 -0.36961235556240D-14 0.00000000000000D+00
|
|
1 4 3 5 0.65570294968801D-15 0.00000000000000D+00
|
|
2 4 3 5 0.15398333560783D+00 -0.98584044403932D-05
|
|
3 4 3 5 -0.70906416802429D-14 0.00000000000000D+00
|
|
1 5 3 5 0.16527531202840D-13 0.00000000000000D+00
|
|
2 5 3 5 0.18166864914102D-13 0.00000000000000D+00
|
|
3 5 3 5 0.17731980101300D+02 0.00000000000000D+00
|
|
|
|
List of bloks and their characteristics
|
|
|
|
2nd derivatives (non-stat.) - # elements : 417
|
|
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
|
|
|
|
2nd derivatives (non-stat.) - # elements : 225
|
|
qpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 1.0
|
|
|
|
2nd derivatives (non-stat.) - # elements : 225
|
|
qpt 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.0
|
|
|
|
2nd derivatives (non-stat.) - # elements : 225
|
|
qpt 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.0
|
|
|
|
2nd derivatives (non-stat.) - # elements : 225
|
|
qpt 5.00000000E-01 5.00000000E-01 5.00000000E-01 1.0
|