mirror of https://github.com/abinit/abinit.git
314 lines
18 KiB
Plaintext
314 lines
18 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 20230401
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DDB for GaAs, 2.0Ha, 2SP in the IBZ. For testing purposes only.
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usepaw 0
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natom 2
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nkpt 32
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nsppol 1
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nsym 24
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ntypat 2
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occopt 1
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nband 4
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acell 0.10600000000000D+02 0.10600000000000D+02 0.10600000000000D+02
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amu 0.69720000000000D+02 0.74921600000000D+02
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dilatmx 0.10000000000000D+01
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ecut 0.10000000000000D+01
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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 3
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kpt -0.25000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.25000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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0.25000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.25000000000000D+00 0.00000000000000D+00
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0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 0.25000000000000D+00 0.50000000000000D+00
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-0.25000000000000D+00 0.25000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 0.25000000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 0.25000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
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kptnrm 0.10000000000000D+01
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ngfft 8 8 8
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nspden 1
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nspinor 1
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occ 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
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0.20000000000000D+01
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rprim 0.00000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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dfpt_sciss 0.00000000000000D+00
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spinat 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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symafm 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1
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symrel 1 0 0 0 1 0 0 0 1
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0 1 -1 1 0 -1 0 0 -1
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0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0
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0 1 0 0 0 1 1 0 0
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1 0 -1 0 0 -1 0 1 -1
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0 -1 0 1 -1 0 0 -1 1
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-1 0 1 -1 1 0 -1 0 0
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0 0 1 1 0 0 0 1 0
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0 0 -1 0 1 -1 1 0 -1
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1 -1 0 0 -1 1 0 -1 0
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-1 1 0 -1 0 0 -1 0 1
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1 0 -1 0 1 -1 0 0 -1
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0 1 0 1 0 0 0 0 1
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-1 0 1 -1 0 0 -1 1 0
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0 -1 0 0 -1 1 1 -1 0
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-1 1 0 -1 0 1 -1 0 0
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1 -1 0 0 -1 0 0 -1 1
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0 0 -1 1 0 -1 0 1 -1
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0 0 1 0 1 0 1 0 0
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0 -1 1 1 -1 0 0 -1 0
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-1 0 0 -1 1 0 -1 0 1
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1 0 0 0 0 1 0 1 0
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0 1 -1 0 0 -1 1 0 -1
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tnons 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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tolwfr 0.10000000000000D+01
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tphysel 0.00000000000000D+00
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tsmear 0.10000000000000D-01
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typat 1 2
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wtk 0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01
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xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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znucl 0.31000000000000D+02 0.33000000000000D+02
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zion 0.30000000000000D+01 0.50000000000000D+01
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Description of the potentials (KB energies)
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vrsio8 (for pseudopotentials)=100401
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usepaw = 0
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dimekb = 2 lmnmax= 2
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Atom type= 1 pspso= 0 nekb= 2
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iln lpsang iproj ekb(:)
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1 0 1 9.3973393E+00 0.0000000E+00
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2 1 1 0.0000000E+00 -5.2572534E-01
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Atom type= 2 pspso= 0 nekb= 2
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iln lpsang iproj ekb(:)
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1 0 1 9.0194587E+00 0.0000000E+00
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2 1 1 0.0000000E+00 -9.0827370E-01
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**** Database of total energy derivatives ****
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Number of data blocks= 3
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2nd derivatives (non-stat.) - # elements : 81
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qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
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1 1 1 1 0.16786640692625D+02 0.00000000000000D+00
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2 1 1 1 0.83933203463123D+01 0.00000000000000D+00
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3 1 1 1 0.83933203463123D+01 0.00000000000000D+00
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1 2 1 1 -0.16787006311918D+02 0.10225447778713D-16
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2 2 1 1 -0.83935031559592D+01 0.16619099481982D-17
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3 2 1 1 -0.83935031559592D+01 0.44932481691219D-17
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1 4 1 1 -0.12195105993484D+02 0.00000000000000D+00
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2 4 1 1 -0.57153265719969D-16 0.00000000000000D+00
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3 4 1 1 -0.74014868308344D-16 0.00000000000000D+00
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1 1 2 1 0.83933203463123D+01 0.00000000000000D+00
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2 1 2 1 0.16786640692625D+02 0.00000000000000D+00
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3 1 2 1 0.83933203463123D+01 0.00000000000000D+00
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1 2 2 1 -0.83935031559592D+01 0.16619099481982D-17
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2 2 2 1 -0.16787006311918D+02 -0.89350875435366D-17
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3 2 2 1 -0.83935031559592D+01 -0.50877556215775D-17
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1 4 2 1 -0.12028581604482D-16 0.00000000000000D+00
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2 4 2 1 -0.12195105993484D+02 0.00000000000000D+00
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3 4 2 1 0.74014868308344D-16 0.00000000000000D+00
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1 1 3 1 0.83933203463123D+01 0.00000000000000D+00
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2 1 3 1 0.83933203463123D+01 0.00000000000000D+00
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3 1 3 1 0.16786640692625D+02 0.00000000000000D+00
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1 2 3 1 -0.83935031559592D+01 0.44932481691219D-17
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2 2 3 1 -0.83935031559592D+01 -0.50877556215775D-17
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3 2 3 1 -0.16787006311918D+02 0.13127608366293D-16
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1 4 3 1 0.14019727727162D-17 0.00000000000000D+00
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2 4 3 1 0.71911909132037D-16 0.00000000000000D+00
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3 4 3 1 -0.12195105993484D+02 0.00000000000000D+00
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1 1 1 2 -0.16787006363170D+02 -0.10225447778713D-16
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2 1 1 2 -0.83935031815850D+01 -0.16619099481982D-17
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3 1 1 2 -0.83935031815850D+01 -0.44932481691219D-17
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1 2 1 2 0.16786671044206D+02 0.00000000000000D+00
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2 2 1 2 0.83933355221032D+01 0.00000000000000D+00
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3 2 1 2 0.83933355221032D+01 0.00000000000000D+00
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1 4 1 2 -0.37173883248857D+02 0.00000000000000D+00
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2 4 1 2 0.31701832633715D-16 0.00000000000000D+00
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3 4 1 2 0.00000000000000D+00 0.00000000000000D+00
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1 1 2 2 -0.83935031815850D+01 -0.16619099481982D-17
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2 1 2 2 -0.16787006363170D+02 0.89350875435366D-17
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3 1 2 2 -0.83935031815850D+01 0.50877556215775D-17
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1 2 2 2 0.83933355221032D+01 0.00000000000000D+00
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2 2 2 2 0.16786671044206D+02 0.00000000000000D+00
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3 2 2 2 0.83933355221031D+01 0.00000000000000D+00
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1 4 2 2 -0.18289096685062D-15 0.00000000000000D+00
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2 4 2 2 -0.37173883248857D+02 0.00000000000000D+00
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3 4 2 2 0.00000000000000D+00 0.00000000000000D+00
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1 1 3 2 -0.83935031815850D+01 -0.44932481691219D-17
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2 1 3 2 -0.83935031815850D+01 0.50877556215775D-17
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3 1 3 2 -0.16787006363170D+02 -0.13127608366293D-16
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1 2 3 2 0.83933355221032D+01 0.00000000000000D+00
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2 2 3 2 0.83933355221032D+01 0.00000000000000D+00
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3 2 3 2 0.16786671044206D+02 0.00000000000000D+00
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1 4 3 2 0.38809342452698D-15 0.00000000000000D+00
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2 4 3 2 0.15800854629296D-15 0.00000000000000D+00
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3 4 3 2 -0.37173883248857D+02 0.00000000000000D+00
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1 1 1 4 -0.12195106047732D+02 0.00000000000000D+00
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2 1 1 4 0.18964561764682D-16 0.00000000000000D+00
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3 1 1 4 -0.72612895535628D-16 0.00000000000000D+00
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1 2 1 4 -0.37173883340933D+02 0.00000000000000D+00
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2 2 1 4 -0.12630671365925D-15 0.00000000000000D+00
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3 2 1 4 0.38809342452698D-15 0.00000000000000D+00
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1 4 1 4 -0.11918327931181D+03 0.00000000000000D+00
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2 4 1 4 0.39727759770603D+02 0.00000000000000D+00
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3 4 1 4 0.39727759770603D+02 0.00000000000000D+00
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1 1 2 4 0.16861602588374D-16 0.00000000000000D+00
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2 1 2 4 -0.12195106047732D+02 0.00000000000000D+00
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3 1 2 4 -0.21029591590743D-17 0.00000000000000D+00
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1 2 2 4 -0.26435764059966D-15 0.00000000000000D+00
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2 2 2 4 -0.37173883340933D+02 0.00000000000000D+00
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3 2 2 4 0.15800854629296D-15 0.00000000000000D+00
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1 4 2 4 0.39727759770603D+02 0.00000000000000D+00
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2 4 2 4 -0.11918327931181D+03 0.00000000000000D+00
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3 4 2 4 0.39727759770603D+02 0.00000000000000D+00
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1 1 3 4 0.00000000000000D+00 0.00000000000000D+00
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2 1 3 4 0.43021724956413D-16 0.00000000000000D+00
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3 1 3 4 -0.12195106047732D+02 0.00000000000000D+00
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1 2 3 4 0.00000000000000D+00 0.00000000000000D+00
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2 2 3 4 0.23947522004200D-15 0.00000000000000D+00
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3 2 3 4 -0.37173883340933D+02 0.00000000000000D+00
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1 4 3 4 0.39727759770603D+02 0.00000000000000D+00
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2 4 3 4 0.39727759770603D+02 0.00000000000000D+00
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3 4 3 4 -0.11918327931181D+03 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 36
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qpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 1.0
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1 1 1 1 0.18464026214771D+02 0.85268114765653D-16
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2 1 1 1 0.96663345002314D+01 -0.13482857296896D-16
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3 1 1 1 0.96663345002314D+01 0.51844875385395D-16
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1 2 1 1 -0.79405615736885D+01 -0.87864445665418D+01
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2 2 1 1 -0.78594196122504D+01 -0.86909848708152D+00
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3 2 1 1 -0.78594196122504D+01 -0.86909848708152D+00
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1 1 2 1 0.96663345002314D+01 -0.13482857296896D-16
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2 1 2 1 0.18464026214771D+02 0.69190407661400D-17
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3 1 2 1 0.96663345002314D+01 0.10006726670234D-17
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1 2 2 1 -0.78594196122504D+01 -0.86909848708152D+00
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2 2 2 1 -0.79405615736885D+01 -0.87864445665418D+01
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3 2 2 1 -0.78594196122504D+01 -0.86909848708152D+00
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1 1 3 1 0.96663345002314D+01 0.51844875385395D-16
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2 1 3 1 0.96663345002314D+01 0.10006726670234D-17
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3 1 3 1 0.18464026214771D+02 -0.15791557253091D-16
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1 2 3 1 -0.78594196122504D+01 -0.86909848708152D+00
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2 2 3 1 -0.78594196122504D+01 -0.86909848708152D+00
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3 2 3 1 -0.79405615736885D+01 -0.87864445665418D+01
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1 1 1 2 -0.79405616370584D+01 0.87864444402639D+01
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2 1 1 2 -0.78594196122504D+01 0.86909848708152D+00
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3 1 1 2 -0.78594196122504D+01 0.86909848708152D+00
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1 2 1 2 0.17566297273703D+02 0.23685587434904D-15
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2 2 1 2 0.86095273201523D+01 -0.37452381380267D-16
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3 2 1 2 0.86095273201523D+01 0.14401354273721D-15
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1 1 2 2 -0.78594196122504D+01 0.86909848708152D+00
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2 1 2 2 -0.79405616370584D+01 0.87864444402639D+01
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3 1 2 2 -0.78594196122504D+01 0.86909848708152D+00
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1 2 2 2 0.86095273201523D+01 -0.37452381380267D-16
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2 2 2 2 0.17566297273703D+02 0.19219557683722D-16
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3 2 2 2 0.86095273201523D+01 0.27796462972872D-17
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1 1 3 2 -0.78594196122504D+01 0.86909848708152D+00
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2 1 3 2 -0.78594196122504D+01 0.86909848708152D+00
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3 1 3 2 -0.79405616370584D+01 0.87864444402639D+01
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1 2 3 2 0.86095273201523D+01 0.14401354273721D-15
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2 2 3 2 0.86095273201523D+01 0.27796462972872D-17
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3 2 3 2 0.17566297273703D+02 -0.43865436814143D-16
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2nd derivatives (non-stat.) - # elements : 36
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qpt 2.50000000E-01 5.00000000E-01 5.00000000E-01 1.0
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1 1 1 1 0.17565771466929D+02 -0.20642381628612D-16
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2 1 1 1 0.89508601883464D+01 0.39463264048729D+00
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3 1 1 1 0.89508601883464D+01 0.39463264048729D+00
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1 2 1 1 -0.74742568920189D+01 -0.78677039027190D+01
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2 2 1 1 -0.75961498505492D+01 -0.28107207039425D+00
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3 2 1 1 -0.75961498505492D+01 -0.28107207039425D+00
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1 1 2 1 0.89508601866183D+01 -0.39463262467451D+00
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2 1 2 1 0.18459285036418D+02 -0.32060707724431D-17
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3 1 2 1 0.98120544973049D+01 -0.86940487469120D-17
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1 2 2 1 -0.75199550741058D+01 -0.19226678160692D+00
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2 2 2 1 0.43333472961208D+00 -0.46402372216076D+00
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3 2 2 1 -0.73120171605956D+01 -0.34317571859077D+00
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1 1 3 1 0.89508601866183D+01 -0.39463262467451D+00
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2 1 3 1 0.98120544973049D+01 -0.86940487469120D-17
|
|
3 1 3 1 0.18459285036418D+02 -0.11126885112399D-17
|
|
1 2 3 1 -0.75199550741058D+01 -0.19226678160692D+00
|
|
2 2 3 1 -0.73120171605956D+01 -0.34317571859077D+00
|
|
3 2 3 1 0.43333472961208D+00 -0.46402372216076D+00
|
|
1 1 1 2 -0.74742567938956D+01 0.78677038890403D+01
|
|
2 1 1 2 -0.75199550532330D+01 0.19226675585097D+00
|
|
3 1 1 2 -0.75199550532330D+01 0.19226675585097D+00
|
|
1 2 1 2 0.16637053006348D+02 -0.57339948968366D-16
|
|
2 2 1 2 0.79309838563535D+01 -0.64876939595899D+00
|
|
3 2 1 2 0.79309838563535D+01 -0.64876939595899D+00
|
|
1 1 2 2 -0.75961498096326D+01 0.28107207089977D+00
|
|
2 1 2 2 0.43333481367686D+00 0.46402367359556D+00
|
|
3 1 2 2 -0.73120171605956D+01 0.34317571859077D+00
|
|
1 2 2 2 0.79309838669595D+01 0.64876941902952D+00
|
|
2 2 2 2 0.16304357352312D+02 -0.52273839045096D-16
|
|
3 2 2 2 0.77241893958234D+01 -0.24150135408089D-16
|
|
1 1 3 2 -0.75961498096326D+01 0.28107207089977D+00
|
|
2 1 3 2 -0.73120171605956D+01 0.34317571859077D+00
|
|
3 1 3 2 0.43333481367687D+00 0.46402367359556D+00
|
|
1 2 3 2 0.79309838669595D+01 0.64876941902952D+00
|
|
2 2 3 2 0.77241893958234D+01 -0.24150135408089D-16
|
|
3 2 3 2 0.16304357352312D+02 -0.30908014201108D-17
|