mirror of https://github.com/abinit/abinit.git
291 lines
16 KiB
Plaintext
291 lines
16 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 20230401
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TiNb DDB file for elphon calculation
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usepaw 0
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natom 2
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nkpt 16
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nsppol 1
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nsym 12
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ntypat 2
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occopt 7
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nband 8
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acell 0.55762038729190D+01 0.55762038729190D+01 0.88543117956357D+01
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amu 0.47880000000000D+02 0.92906380000000D+02
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dilatmx 0.10000000000000D+01
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ecut 0.20000000000000D+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 1
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kpt 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 -0.25000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 -0.25000000000000D+00
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kptnrm 0.10000000000000D+01
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ngfft 8 8 12
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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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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00
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rprim 0.10000000000000D+01 0.00000000000000D+00 0.00000000000000D+00
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-0.50000000000000D+00 0.86602540378444D+00 0.00000000000000D+00
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0.61232339957368D-16 0.10605752387249D-15 0.10000000000000D+01
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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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symrel 1 0 0 0 1 0 0 0 1
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0 -1 0 -1 0 0 0 0 -1
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-1 -1 0 1 0 0 0 0 -1
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-1 0 0 1 1 0 0 0 1
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0 1 0 -1 -1 0 0 0 1
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1 1 0 0 -1 0 0 0 -1
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1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 1
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-1 -1 0 1 0 0 0 0 1
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-1 0 0 1 1 0 0 0 -1
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0 1 0 -1 -1 0 0 0 -1
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1 1 0 0 -1 0 0 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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tolwfr 0.10000000000000D+01
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tphysel 0.00000000000000D+00
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tsmear 0.10000000000000D-02
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typat 1 2
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wtk 0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
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0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
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0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
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0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
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0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
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0.62500000000000D-01
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xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.33333333333333D+00 0.66666666666667D+00 0.50000000000000D+00
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znucl 0.22000000000000D+02 0.41000000000000D+02
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zion 0.40000000000000D+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 = 3 lmnmax= 3
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Atom type= 1 pspso= 0 nekb= 2
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iln lpsang iproj ekb(:)
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1 1 1 9.1553737E-01 0.0000000E+00
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2 2 1 0.0000000E+00 -8.0156917E+00
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Atom type= 2 pspso= 0 nekb= 2
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iln lpsang iproj ekb(:)
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1 1 1 5.3241847E-01 0.0000000E+00
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2 2 1 0.0000000E+00 -3.9450716E+00
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**** Database of total energy derivatives ****
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Number of data blocks= 4
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2nd derivatives (non-stat.) - # elements : 64
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qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
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1 1 1 1 0.24836110819720D+01 0.00000000000000D+00
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2 1 1 1 -0.12418055409860D+01 0.00000000000000D+00
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3 1 1 1 0.27969655286302D-15 0.00000000000000D+00
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1 2 1 1 -0.24836379765751D+01 0.33105350267750D-15
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2 2 1 1 0.12418189882875D+01 0.16118647031868D-15
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3 2 1 1 -0.27969655287716D-15 -0.78177700961615D-16
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2 4 1 1 0.00000000000000D+00 0.00000000000000D+00
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3 4 1 1 0.00000000000000D+00 0.00000000000000D+00
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1 1 2 1 -0.12418055409860D+01 0.00000000000000D+00
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2 1 2 1 0.24836110819721D+01 0.00000000000000D+00
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3 1 2 1 -0.82729489911771D-15 0.00000000000000D+00
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1 2 2 1 0.12418189882875D+01 0.16118647031868D-15
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2 2 2 1 -0.24836379765751D+01 -0.65268619124057D-17
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3 2 2 1 0.82729489913185D-15 -0.18442528951966D-16
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1 4 2 1 0.00000000000000D+00 0.00000000000000D+00
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3 4 2 1 0.00000000000000D+00 0.00000000000000D+00
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1 1 3 1 0.27969655285993D-15 0.00000000000000D+00
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2 1 3 1 -0.82729489911771D-15 0.00000000000000D+00
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3 1 3 1 0.38738071906362D+02 0.00000000000000D+00
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1 2 3 1 -0.27969655287716D-15 -0.78177700961615D-16
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2 2 3 1 0.82729489913185D-15 -0.18442528951966D-16
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3 2 3 1 -0.38737216638440D+02 0.41026080066630D-16
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1 4 3 1 0.00000000000000D+00 0.00000000000000D+00
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2 4 3 1 0.00000000000000D+00 0.00000000000000D+00
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1 1 1 2 -0.24836255642623D+01 -0.33105350267750D-15
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2 1 1 2 0.12418127821312D+01 -0.16118647031868D-15
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3 1 1 2 -0.27969655287716D-15 0.78177700961615D-16
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1 2 1 2 0.24835697610314D+01 0.00000000000000D+00
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2 2 1 2 -0.12417848805157D+01 0.00000000000000D+00
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3 2 1 2 0.27969655285064D-15 0.00000000000000D+00
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2 4 1 2 0.00000000000000D+00 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 0.12418127821312D+01 -0.16118647031868D-15
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2 1 2 2 -0.24836255642623D+01 0.65268619124057D-17
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3 1 2 2 0.82729489913185D-15 0.18442528951966D-16
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1 2 2 2 -0.12417848805157D+01 0.00000000000000D+00
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2 2 2 2 0.24835697610314D+01 0.00000000000000D+00
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3 2 2 2 -0.82729489910533D-15 0.00000000000000D+00
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1 4 2 2 0.00000000000000D+00 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 -0.27969655287716D-15 0.78177700961615D-16
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2 1 3 2 0.82729489913185D-15 0.18442528951966D-16
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3 1 3 2 -0.38737243787703D+02 -0.41026080066630D-16
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1 2 3 2 0.27969655287716D-15 0.00000000000000D+00
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2 2 3 2 -0.82729489896746D-15 0.00000000000000D+00
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3 2 3 2 0.38740345617315D+02 0.00000000000000D+00
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1 4 3 2 0.00000000000000D+00 0.00000000000000D+00
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2 4 3 2 0.00000000000000D+00 0.00000000000000D+00
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2 1 1 4 0.00000000000000D+00 0.00000000000000D+00
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3 1 1 4 0.00000000000000D+00 0.00000000000000D+00
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2 2 1 4 0.00000000000000D+00 0.00000000000000D+00
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3 2 1 4 0.00000000000000D+00 0.00000000000000D+00
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3 4 1 4 0.00000000000000D+00 0.00000000000000D+00
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1 1 2 4 0.00000000000000D+00 0.00000000000000D+00
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3 1 2 4 0.00000000000000D+00 0.00000000000000D+00
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1 2 2 4 0.00000000000000D+00 0.00000000000000D+00
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3 2 2 4 0.00000000000000D+00 0.00000000000000D+00
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3 4 2 4 0.00000000000000D+00 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 0.00000000000000D+00 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 0.00000000000000D+00 0.00000000000000D+00
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1 4 3 4 0.00000000000000D+00 0.00000000000000D+00
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2 4 3 4 0.00000000000000D+00 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 36
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qpt 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.0
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1 1 1 1 0.82552600840260D+01 0.15527034603849D-06
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2 1 1 1 -0.33249761582660D+01 0.00000000000000D+00
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3 1 1 1 0.86305331456947D-14 0.00000000000000D+00
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1 2 1 1 0.75082441991052D+00 0.10785243932589D-04
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2 2 1 1 0.16833366785383D+01 0.13731595531619D-08
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3 2 1 1 -0.27783052837784D-14 -0.36947713673906D-15
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1 1 2 1 -0.33249761582660D+01 0.00000000000000D+00
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2 1 2 1 0.66499523165321D+01 0.00000000000000D+00
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3 1 2 1 -0.14293673951656D-14 0.00000000000000D+00
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1 2 2 1 0.16833366785383D+01 0.13731595531619D-08
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2 2 2 1 -0.33666733570766D+01 -0.27463191178653D-08
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3 2 2 1 -0.61316216899305D-14 -0.35043680344923D-16
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1 1 3 1 0.86305331456958D-14 0.00000000000000D+00
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2 1 3 1 -0.14293673951656D-14 0.00000000000000D+00
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3 1 3 1 0.33158059726975D+02 0.00000000000000D+00
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1 2 3 1 -0.27783052837784D-14 -0.36947713673906D-15
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2 2 3 1 -0.61316216899305D-14 -0.35043680344923D-16
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3 2 3 1 -0.12299547726041D+02 0.19147676935835D-07
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1 1 1 2 0.75082822468694D+00 -0.77854541553486D-05
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2 1 1 2 0.16833366621131D+01 -0.17285619599788D-08
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3 1 1 2 -0.27783052837784D-14 0.36947713673906D-15
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1 2 1 2 0.17416893175990D+02 -0.19858395374726D-05
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2 2 1 2 -0.49497643160783D+01 0.00000000000000D+00
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3 2 1 2 0.13327878729157D-13 0.00000000000000D+00
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1 1 2 2 0.16833366621131D+01 -0.17285619599788D-08
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2 1 2 2 -0.33666733242261D+01 0.34571239314992D-08
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3 1 2 2 -0.61316216899305D-14 0.35043680344923D-16
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1 2 2 2 -0.49497643160783D+01 0.00000000000000D+00
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2 2 2 2 0.98995286321570D+01 0.00000000000000D+00
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3 2 2 2 -0.17680331744835D-14 0.00000000000000D+00
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1 1 3 2 -0.27783052837784D-14 0.36947713673906D-15
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2 1 3 2 -0.61316216899305D-14 0.35043680344923D-16
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3 1 3 2 -0.12299546354776D+02 -0.73576572392569D-08
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1 2 3 2 0.13327878729133D-13 0.00000000000000D+00
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2 2 3 2 -0.17680331740699D-14 0.00000000000000D+00
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3 2 3 2 0.35963623746185D+02 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 36
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qpt 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.0
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1 1 1 1 0.29996548024737D+01 0.69966321617178D-09
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2 1 1 1 -0.14998274012368D+01 -0.34983160808589D-09
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3 1 1 1 0.26129618455815D-14 0.00000000000000D+00
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1 2 1 1 0.14252367914398D-14 -0.21429237555597D-15
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2 2 1 1 0.53025537626789D-15 0.15757752901121D-15
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3 2 1 1 -0.58481589107627D-14 -0.18734812366457D-17
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1 1 2 1 -0.14998274012368D+01 -0.34983160808589D-09
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2 1 2 1 0.29996548024737D+01 0.69966321617178D-09
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3 1 2 1 -0.57365478843575D-15 0.00000000000000D+00
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1 2 2 1 0.53025537668148D-15 0.15757752818403D-15
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2 2 2 1 -0.17881394236375D-14 -0.43792990622311D-15
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3 2 2 1 0.22324209124673D-14 -0.10590001444169D-15
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1 1 3 1 0.26129618455822D-14 0.00000000000000D+00
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2 1 3 1 -0.57365485907352D-15 0.00000000000000D+00
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3 1 3 1 0.35956073194182D+02 0.00000000000000D+00
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1 2 3 1 -0.58481589107627D-14 -0.18734801337382D-17
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2 2 3 1 0.22324209146731D-14 -0.10590001775041D-15
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3 2 3 1 0.28479893322728D-14 0.13572858218694D-14
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1 1 1 2 0.14252367914398D-14 0.21429237500452D-15
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2 1 1 2 0.53025537516499D-15 -0.15757752945927D-15
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3 1 1 2 -0.58481589107627D-14 0.18734801337382D-17
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1 2 1 2 -0.25447977937896D+02 0.42439982707488D-09
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2 2 1 2 0.12723988968948D+02 -0.21219991353744D-09
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3 2 1 2 0.39254235060999D-14 0.00000000000000D+00
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1 1 2 2 0.53025537613003D-15 -0.15757752928694D-15
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2 1 2 2 -0.17881394243957D-14 0.43792990618865D-15
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3 1 2 2 0.22324209146731D-14 0.10589994716433D-15
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1 2 2 2 0.12723988968948D+02 -0.21219991353744D-09
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2 2 2 2 -0.25447977937896D+02 0.42439982707488D-09
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3 2 2 2 -0.43098227421854D-15 0.00000000000000D+00
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1 1 3 2 -0.58481589107627D-14 0.18734801337382D-17
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2 1 3 2 0.22324209146731D-14 0.10590001775041D-15
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3 1 3 2 0.28479893455076D-14 -0.13572858218694D-14
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1 2 3 2 0.39254235767140D-14 0.00000000000000D+00
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2 2 3 2 -0.43098234494248D-15 0.00000000000000D+00
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3 2 3 2 0.46627765713033D+02 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 36
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qpt 5.00000000E-01 0.00000000E+00 5.00000000E-01 1.0
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1 1 1 1 0.14525772302174D+02 0.15394442893793D-06
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2 1 1 1 -0.33717434072891D+01 0.00000000000000D+00
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3 1 1 1 -0.25252702671711D-15 0.00000000000000D+00
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1 2 1 1 0.81042816808088D-15 0.89041291885862D-15
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2 2 1 1 0.11238670806366D-14 -0.48429270407640D-15
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3 2 1 1 -0.97080431196650D+01 -0.25735019065190D-06
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1 1 2 1 -0.33717434072891D+01 0.00000000000000D+00
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2 1 2 1 0.67434868145784D+01 0.00000000000000D+00
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3 1 2 1 -0.14217452835590D-15 0.00000000000000D+00
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1 2 2 1 0.11238672948764D-14 -0.48429270407640D-15
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2 2 2 1 -0.18220052172308D-14 -0.11884389204980D-14
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3 2 2 1 0.92994150273909D-17 0.30919405853037D-17
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1 1 3 1 -0.25252702672055D-15 0.00000000000000D+00
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2 1 3 1 -0.14217452835590D-15 0.00000000000000D+00
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3 1 3 1 0.34030653938185D+02 0.00000000000000D+00
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1 2 3 1 -0.93057417145415D+01 -0.24970516899290D-05
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2 2 3 1 0.92994150273909D-17 0.30919405853037D-17
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3 2 3 1 -0.15181686589074D-14 0.23233714900640D-14
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1 1 1 2 0.81042858890902D-15 -0.89041248510578D-15
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2 1 1 2 0.11238670827563D-14 0.48429270408932D-15
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3 1 1 2 -0.93057358682251D+01 0.56119147501853D-06
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1 2 1 2 0.13672550702794D+02 -0.27270034215642D-06
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2 2 1 2 -0.24360178859908D+01 0.00000000000000D+00
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3 2 1 2 -0.55190278599183D-15 0.00000000000000D+00
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1 1 2 2 0.11238670831182D-14 0.48429270397300D-15
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2 1 2 2 -0.18220052213667D-14 0.11884389204463D-14
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3 1 2 2 0.92994150273909D-17 -0.30919405853037D-17
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1 2 2 2 -0.24360178859908D+01 0.00000000000000D+00
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2 2 2 2 0.48720357719818D+01 0.00000000000000D+00
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3 2 2 2 0.24320567206388D-15 0.00000000000000D+00
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1 1 3 2 -0.97080444538900D+01 0.60898416871667D-08
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2 1 3 2 0.92994150273909D-17 -0.30919405853037D-17
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3 1 3 2 -0.15181686589074D-14 -0.23233714950271D-14
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1 2 3 2 -0.55190278642394D-15 0.00000000000000D+00
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2 2 3 2 0.24320567206388D-15 0.00000000000000D+00
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3 2 3 2 0.42055036874246D+02 0.00000000000000D+00
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