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6075 lines
239 KiB
Text
6075 lines
239 KiB
Text
#
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# MINBAS for
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# HGH Pseudopotentials optimized for PBE
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#
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# &METHOD
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# METHOD_TYPE KOHN-SHAM
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# RELATIVISTIC DKH(3)
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# &XC
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# &XC_FUNCTIONAL PBE
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# &END XC_FUNCTIONAL
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# &END XC
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# &END METHOD
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#
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# &POTENTIAL
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# CONFINEMENT_TYPE BARRIER
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# CONFINEMENT 200. 4.0 12.0
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# &END POTENTIAL
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#
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# &POWELL
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# WEIGHT_PSIR0 0.0
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# TARGET_POT_SEMICORE [eV] 0.003000
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# TARGET_POT_VALENCE [eV] 0.000300
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# TARGET_POT_VIRTUAL [eV] 0.003000
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# &END
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#
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# Pseudopotential form
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#
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# Atom Zcore Zval NC NPS NPP NPD NPF
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# 1 H 0 1 2 0 0 0 0
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# 2 He 0 2 2 0 0 0 0
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# 3 Li 2 1 2 1 1 0 0
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# 4 Be 2 2 2 1 1 0 0
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# 5 B 2 3 2 1 0 0 0
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# 6 C 2 4 2 1 0 0 0
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# 7 N 2 5 2 1 0 0 0
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# 8 O 2 6 2 1 0 0 0
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# 9 F 2 7 2 1 0 0 0
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# 10 Ne 2 8 3 2 1 0 0
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# 11 Na 2 9 2 1 1 0 0
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# 12 Mg 2 10 2 1 1 0 0
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# 13 Al 10 3 1 2 1 0 0
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# 14 Si 10 4 1 2 1 0 0
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# 15 P 10 5 1 2 1 0 0
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# 16 S 10 6 1 2 1 0 0
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# 17 Cl 10 7 1 2 1 0 0
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# 18 Ar 10 8 1 2 1 0 0
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# 19 K 10 9 2 2 2 0 0
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# 20 Ca 10 10 2 2 2 1 0
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# 21 Sc 10 11 2 2 2 1 0
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# 22 Ti 10 12 2 2 2 1 0
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# 23 V 10 13 2 2 2 1 0
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# 24 Cr 10 14 2 2 2 1 0
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# 25 Mn 10 15 2 2 2 1 0
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# 26 Fe 10 16 2 2 2 1 0
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# 27 Co 10 17 2 2 2 1 0
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# 28 Ni 10 18 2 2 2 1 0
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# 29 Cu 10 19 2 2 2 1 0
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# 30 Zn 10 20 2 2 2 1 0
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# 31 Ga 18 13 0 3 2 1 0
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# 32 Ge 28 4 0 3 2 1 0
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# 33 As 28 5 0 3 2 1 0
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# 34 Se 28 6 2 3 2 1 0
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# 35 Br 28 7 1 3 2 1 0
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# 36 Kr 28 8 0 3 2 1 0
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# 37 Rb 28 9 2 2 2 1 0
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# 38 Sr 28 10 2 2 2 1 0
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# 39 Y 28 11 3 2 2 2 0
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# 40 Zr 28 12 2 2 2 2 0
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# 41 Nb 28 13 2 2 2 2 0
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# 42 Mo 28 14 2 2 2 2 0
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# 43 Tc 28 15 2 2 2 2 0
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# 44 Ru 28 16 2 2 2 2 0
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# 45 Rh 28 17 2 2 2 2 0
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# 46 Pd 28 18 2 2 2 2 0
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# 47 Ag 28 19 3 2 2 2 0
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# 48 Cd 28 20 3 2 2 2 0
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# 49 In 36 13 1 3 2 2 0
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# 50 Sn 46 4 1 3 2 1 0
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# 51 Sb 46 5 1 3 2 1 0
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# 52 Te 46 6 1 3 2 1 0
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# 53 I 46 7 1 3 2 1 0
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# 54 Xe 46 8 1 3 2 1 0
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# 55 Cs 46 9 2 2 2 1 1
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# 56 Ba 46 10 2 2 2 1 1
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# 57 La 46 11 3 2 2 1 1
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# 58 Ce 46 12 2 2 2 1 1
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# 59 Pr 46 13 2 2 2 1 1
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# 60 Nd 46 14 2 2 2 1 1
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# 61 Pm 46 15 2 2 2 1 1
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# 62 Sm 46 16 2 2 2 1 1
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# 63 Eu 46 17 2 2 2 1 1
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# 64 Gd 46 18 2 2 2 1 1
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# 65 Tb 46 19 2 2 2 1 1
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# 66 Dy 46 20 2 2 2 1 1
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# 67 Ho 46 21 2 2 2 1 1
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# 68 Er 46 22 2 2 2 1 1
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# 69 Tm 46 23 2 2 2 1 1
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# 70 Yb 46 24 2 2 2 1 1
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# 71 Lu 46 25 2 2 2 1 1
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# 72 Hf 60 12 2 3 2 2 0
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# 73 Ta 60 13 2 3 2 2 0
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# 74 W 60 14 2 3 2 2 0
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# 75 Re 60 15 2 3 2 2 0
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# 76 Os 60 16 2 3 2 2 0
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# 77 Ir 60 17 2 3 2 2 0
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# 78 Pt 60 18 2 3 2 2 0
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# 79 Au 60 19 2 3 3 2 0
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# 80 Hg 68 12 1 2 2 2 0
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# 81 Tl 68 13 1 2 2 2 0
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# 82 Pb 68 14 1 2 2 2 0
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# 83 Bi 68 15 1 2 2 2 0
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# 84 Po 78 6 1 3 2 1 0
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# 85 At 78 7 1 3 2 1 0
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# 86 Rn 78 8 1 3 2 1 0
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#
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######################################################
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#
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# BASIS SET Structure
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#
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# Atom Primitives min-bas sv-bas pol-bas
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# 1 H 3s 1s 2s
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# 2 He 3s 1s 2s+ 1p
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# 3 Li 3s 1s+ 2s+ 1p
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# 4 Be 3s 1s+ 2s+ 1p
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# 5 B 3s3p 1s1p 2s2p+ 1d
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# 6 C 3s3p 1s1p 2s2p+ 1d
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# 7 N 3s3p 1s1p 2s2p+ 1d
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# 8 O 3s3p 1s1p 2s2p+ 1d
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# 9 F 3s3p 1s1p 2s2p+ 1d
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# 10 Ne 3s3p 1s1p 2s2p+ 1d
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# 11 Na 6s3p 2s1p+ 3s1p+ 1p
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# 12 Mg 6s3p 2s1p+ 3s1p+ 1p
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# 13 Al 3s3p 1s1p+ 2s2p+ 1d
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# 14 Si 3s3p 1s1p+ 2s2p+ 1d
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# 15 P 3s3p 1s1p+ 2s2p+ 1d
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# 16 S 3s3p 1s1p+ 2s2p+ 1d
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# 17 Cl 3s3p 1s1p+ 2s2p+ 1d
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# 18 Ar 3s3p 1s1p+ 2s2p+ 1d
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# 19 K 5s3p 3s1p 3s2p
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# 20 Ca 6s3p 3s1p 3s2p
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# 21 Sc 5spd 3s1p2d 3s2p2d+ 1p
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# 22 Ti 5spd 3s1p2d 3s2p2d+ 1p
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# 23 V 5spd 3s1p2d 3s2p2d+ 1p
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# 24 Cr 5spd 3s1p2d 3s2p2d+ 1p
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# 25 Mn 5spd 3s1p2d 3s2p2d+ 1p
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# 26 Fe 5spd 3s1p2d 3s2p2d+ 1p
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# 27 Co 5spd 3s1p2d 3s2p2d+ 1p
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# 28 Ni 5spd 3s1p2d 3s2p2d+ 1p
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# 29 Cu 5spd 3s1p2d 3s2p2d+ 1p
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# 30 Zn 5spd 3s1p2d 3s2p2d+ 1p
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# 31 Ga 5spd 2s2p1d 2s2p2d
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# 32 Ge 3s3p 1s1p+ 2s2p+ 1d
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# 33 As 3s3p 1s1p+ 2s2p+ 1d
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# 34 Se 3s3p 1s1p+ 2s2p+ 1d
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# 35 Br 3s3p 1s1p+ 2s2p+ 1d
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# 36 Kr 3s3p 1s1p+ 2s2p+ 1d
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# 37 Rb 5s3p 3s1p 3s2p
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# 38 Sr 6s3p 3s1p 3s2p
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# 39 Y 4sp3d 3s2p2d ----
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# 40 Zr 4sp3d 3s2p2d ----
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# 41 Nb 4sp3d 3s2p2d ----
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# 42 Mo 4sp3d 3s2p2d ----
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# 43 Tc 4sp3d 3s2p2d ----
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# 44 Ru 4sp3d 3s2p2d ----
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# 45 Rh 4sp3d 3s2p2d ----
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# 46 Pd 4sp3d 3s2p2d ----
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# 47 Ag 4sp3d 3s2p2d ----
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# 48 Cd 4sp3d 3s2p2d ----
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# 49 In 4sp3d 2s2p2d ----
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# 50 Sn 3s3p 1s1p+ 2s2p+ 1d
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# 51 Sb 3s3p 1s1p+ 2s2p+ 1d
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# 52 Te 3s3p 1s1p+ 2s2p+ 1d
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# 53 I 3s3p 1s1p+ 2s2p+ 1d
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# 54 Xe 3s3p 1s1p+ 2s2p+ 1d
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# 55 Cs 5s3p 3s1p 3s2p
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# 56 Ba 6s3p 3s1p 3s2p
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# 57 La 4sp4df 3s2p1d1f 3s2p2d2f
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# 58 Ce 4sp4df 3s2p1d1f 3s2p2d2f
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# 59 Pr 4sp4df 3s2p1d1f 3s2p2d2f
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# 60 Nd 4sp4df 3s2p1d1f 3s2p2d2f
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# 61 Pm 4sp4df 3s2p1d1f 3s2p2d2f
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# 62 Sm 4sp4df 3s2p1d1f 3s2p2d2f
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# 63 Eu 4sp4df 3s2p1d1f 3s2p2d2f
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# 64 Gd 4sp4df 3s2p1d1f 3s2p2d2f
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# 65 Tb 4sp4df 3s2p1d1f 3s2p2d2f
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# 66 Dy 4sp4df 3s2p1d1f 3s2p2d2f
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# 67 Ho 4sp4df 3s2p1d1f 3s2p2d2f
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# 68 Er 4sp4df 3s2p1d1f 3s2p2d2f
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# 69 Tm 4sp4df 3s2p1d1f 3s2p2d2f
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# 70 Yb 4sp4df 3s2p1d1f 3s2p2d2f
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# 71 Lu 4sp4df 3s2p1d1f 3s2p2d2f
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# 72 Hf 4sp3d 3s2p2d ---
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# 73 Ta 4sp3d 3s2p2d ---
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# 74 W 4sp3d 3s2p2d ---
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# 75 Re 4sp3d 3s2p2d ---
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# 76 Os 4sp3d 3s2p2d ---
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# 77 Ir 4sp3d 3s2p2d ---
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# 78 Pt 4sp3d 3s2p2d ---
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# 79 Au 4sp3d 3s2p2d ---
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# 80 Hg 4sp3d 2s2p2d ---
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# 81 Tl 4sp3d 2s2p2d ---
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# 82 Pb 4sp3d 2s2p2d ---
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# 83 Bi 4sp3d 2s2p2d ---
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# 84 Po 3s3p 1s1p+ 2s2p+ 1d
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# 85 At 3s3p 1s1p+ 2s2p+ 1d
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# 86 Rn 3s3p 1s1p+ 2s2p+ 1d
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#
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######################################################
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H (3s) min-pbe min-pbe-q1
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1
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1 0 0 3 1
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7.1035493200 3.776585E-02
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1.2936087800 2.171247E-01
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0.2361727400 8.391798E-01
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H (3s) sv-pbe sv-pbe-q1
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1
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1 0 0 3 2
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7.1035493200 3.776585E-02 -1.012837E-02
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1.2936087800 2.171247E-01 -1.235097E+00
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0.2361727400 8.391798E-01 9.556522E-01
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He (3s) min-pbe min-pbe-q2
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1
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1 0 0 3 1
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7.9191071600 1.339677E-01
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1.4657590600 4.595305E-01
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0.3049877100 5.647454E-01
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He (3s) sv-pbe sv-pbe-q2
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2
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1 0 0 3 2
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7.9191071600 1.339677E-01 -1.458380E-01
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1.4657590600 4.595305E-01 -1.062422E+00
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0.3049877100 5.647454E-01 1.170167E+00
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2 1 1 1 1
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1.00000000 1.0000000
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Li (3s) min-pbe min-pbe-q1
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2
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1 0 0 3 1
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0.7214517900 -1.248391E-01
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0.0640852200 6.833448E-01
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0.0227519700 3.977994E-01
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2 1 1 2 1
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0.4500000000 0.3710000000
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0.1000000000 1.0000000000
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Li (3s) sv-pbe sv-pbe-q1
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2
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1 0 0 3 2
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0.7214517900 -1.248391E-01 1.207600E-01
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0.0640852200 6.833448E-01 -1.738973E+00
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0.0227519700 3.977994E-01 1.754883E+00
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2 1 1 2 1
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0.4500000000 0.3710000000
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0.1000000000 1.0000000000
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Be (3s) min-pbe min-pbe-q2
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1
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1 0 0 3 1
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1.5306669300 -1.557610E-01
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0.1661658400 6.182376E-01
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0.0545644100 4.846008E-01
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Be (3s) sv-pbe sv-pbe-q2
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1
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1 0 0 3 2
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1.5306669300 -1.557610E-01 1.763995E-01
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0.1661658400 6.182376E-01 -1.705629E+00
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0.0545644100 4.846008E-01 1.642906E+00
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B (3s3p) min-pbe min-pbe-q3
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2
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1 0 0 3 1
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2.8617526700 -1.432869E-01
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0.2851097200 6.425180E-01
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0.0912439000 4.562194E-01
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1 1 1 3 1
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1.9443842800 1.490566E-01
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0.4249043600 4.972145E-01
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0.0996633600 5.696899E-01
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B (3s3p) sv-pbe sv-pbe-q3
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3
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1 0 0 3 2
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2.8617526700 -1.432869E-01 1.660174E-01
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0.2851097200 6.425180E-01 -1.647947E+00
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0.0912439000 4.562194E-01 1.616700E+00
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1 1 1 3 2
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1.9443842800 1.490566E-01 -1.629913E-01
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0.4249043600 4.972145E-01 -9.085251E-01
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0.0996633600 5.696899E-01 1.025870E+00
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3 2 2 1 1
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0.500000000 1.000000000
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C (3s3p) min-pbe min-pbe-q4
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2
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1 0 0 3 1
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4.4221572600 -1.443938E-01
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0.4497194700 6.335525E-01
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0.1403120600 4.684408E-01
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1 1 1 3 1
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3.0724064800 1.599813E-01
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0.6878889700 5.001740E-01
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0.1583619500 5.620596E-01
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C (3s3p) sv-pbe sv-pbe-q4
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3
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1 0 0 3 2
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4.4221572600 -1.443938E-01 1.668909E-01
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0.4497194700 6.335525E-01 -1.623137E+00
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0.1403120600 4.684408E-01 1.584083E+00
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1 1 1 3 2
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3.0724064800 1.599813E-01 -1.700507E-01
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0.6878889700 5.001740E-01 -8.856260E-01
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0.1583619500 5.620596E-01 1.021326E+00
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3 2 2 1 1
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0.800000000 1.000000000
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N (3s3p) min-pbe min-pbe-q5
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2
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1 0 0 3 1
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6.3077665100 -1.444788E-01
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0.6486315900 6.270734E-01
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0.1982020200 4.771811E-01
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1 1 1 3 1
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4.4476663300 1.670078E-01
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1.0091567200 5.019165E-01
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0.2286906100 5.578035E-01
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N (3s3p) sv-pbe sv-pbe-q5
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3
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1 0 0 3 2
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6.3077665100 -1.444788E-01 1.672767E-01
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0.6486315900 6.270734E-01 -1.602721E+00
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0.1982020200 4.771811E-01 1.558489E+00
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1 1 1 3 2
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4.4476663300 1.670078E-01 -1.741010E-01
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1.0091567200 5.019165E-01 -8.701447E-01
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0.2286906100 5.578035E-01 1.016961E+00
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3 2 2 1 1
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1.000000000 1.000000000
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O (3s3p) min-pbe min-pbe-q6
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2
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1 0 0 3 1
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|
8.5249436500 -1.442403E-01
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0.8811997600 6.224533E-01
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0.2647797400 4.834207E-01
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1 1 1 3 1
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6.0633977300 1.720330E-01
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1.3868359000 5.031532E-01
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0.3102881200 5.549926E-01
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O (3s3p) sv-pbe sv-pbe-q6
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3
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|
1 0 0 3 2
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|
8.5249436500 -1.442403E-01 1.675925E-01
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0.8811997600 6.224533E-01 -1.586284E+00
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0.2647797400 4.834207E-01 1.538600E+00
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1 1 1 3 2
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6.0633977300 1.720330E-01 -1.765924E-01
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1.3868359000 5.031532E-01 -8.590461E-01
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0.3102881200 5.549926E-01 1.013420E+00
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3 2 2 1 1
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1.200000000 1.000000000
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F (3s3p) min-pbe min-pbe-q7
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2
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1 0 0 3 1
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|
11.0763505100 -1.439302E-01
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1.1472294300 6.190560E-01
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0.3400229000 4.880352E-01
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1 1 1 3 1
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|
7.9192517900 1.758085E-01
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1.8204690100 5.040684E-01
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0.4030493200 5.530445E-01
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F (3s3p) sv-pbe sv-pbe-q7
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3
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1 0 0 3 2
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11.0763505100 -1.439302E-01 1.678460E-01
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1.1472294300 6.190560E-01 -1.572940E+00
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0.3400229000 4.880352E-01 1.522864E+00
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1 1 1 3 2
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7.9192517900 1.758085E-01 -1.782618E-01
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1.8204690100 5.040684E-01 -8.507012E-01
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0.4030493200 5.530445E-01 1.010501E+00
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3 2 2 1 1
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1.400000000 1.000000000
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Ne (3s3p) min-pbe min-pbe-q8
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2
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1 0 0 3 1
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13.9784622600 -1.431658E-01
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1.4456192300 6.167669E-01
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0.4236136400 4.911040E-01
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1 1 1 3 1
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10.1228949400 1.771926E-01
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2.3255888900 5.043156E-01
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0.5093469200 5.536362E-01
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Ne (3s3p) sv-pbe sv-pbe-q8
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3
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1 0 0 3 2
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13.9784622600 -1.431658E-01 1.667184E-01
|
|
1.4456192300 6.167669E-01 -1.560928E+00
|
|
0.4236136400 4.911040E-01 1.509986E+00
|
|
1 1 1 3 2
|
|
10.1228949400 1.771926E-01 -1.782827E-01
|
|
2.3255888900 5.043156E-01 -8.461390E-01
|
|
0.5093469200 5.536362E-01 1.006546E+00
|
|
3 2 2 1 1
|
|
1.880000000 1.000000000
|
|
|
|
Na (5s3p) min-pbe min-pbe-q9
|
|
3
|
|
1 0 0 5 2
|
|
15.9875343200 1.546976E-01 2.904194E-02
|
|
2.0414642300 -5.095152E-01 -1.104098E-01
|
|
0.3077900700 -1.100843E-01 -2.063906E-02
|
|
0.7717020900 -4.971266E-01 -1.860995E-01
|
|
0.0431239700 -3.613965E-04 1.042387E+00
|
|
1 1 1 3 1
|
|
12.8642805700 1.830474E-01
|
|
3.1007531800 5.056588E-01
|
|
0.7443983700 5.313265E-01
|
|
3 1 1 1 1
|
|
0.0520000000 1.0000000
|
|
|
|
Na (5s3p) sv-pbe sv-pbe-q9
|
|
3
|
|
1 0 0 5 3
|
|
15.9875343200 1.546976E-01 2.904194E-02 -5.528214E-02
|
|
2.0414642300 -5.095152E-01 -1.104098E-01 -5.757441E-03
|
|
0.3077900700 -1.100843E-01 -2.063906E-02 -2.365552E+00
|
|
0.7717020900 -4.971266E-01 -1.860995E-01 1.735103E+00
|
|
0.0431239700 -3.613965E-04 1.042387E+00 7.364106E-01
|
|
1 1 1 3 1
|
|
12.8642805700 1.830474E-01
|
|
3.1007531800 5.056588E-01
|
|
0.7443983700 5.313265E-01
|
|
3 1 1 1 1
|
|
0.0520000000 1.0000000
|
|
|
|
Mg (6s3p) min-pbe min-pbe-q10
|
|
3
|
|
1 0 0 6 2
|
|
19.5800155000 -1.678106E-01 3.902859E-02
|
|
1.0028189500 5.048398E-01 -2.070273E-01
|
|
0.3932219400 1.057481E-01 -1.023914E-01
|
|
2.5485180600 5.083415E-01 -1.488351E-01
|
|
0.1255228100 -3.206381E-03 5.843988E-01
|
|
0.0457604400 1.077764E-03 5.738303E-01
|
|
1 1 1 3 1
|
|
16.6121792700 1.733911E-01
|
|
4.1363708000 5.044653E-01
|
|
1.0408162000 5.294836E-01
|
|
3 1 1 1 1
|
|
0.18914796195 1.0000000000
|
|
|
|
Mg (6s3p) sv-pbe sv-pbe-q10
|
|
3
|
|
1 0 0 6 3
|
|
19.5800155000 -1.678106E-01 3.902859E-02 -4.205142E-02
|
|
1.0028189500 5.048398E-01 -2.070273E-01 2.156503E-01
|
|
0.3932219400 1.057481E-01 -1.023914E-01 2.450438E-01
|
|
2.5485180600 5.083415E-01 -1.488351E-01 1.714539E-01
|
|
0.1255228100 -3.206381E-03 5.843988E-01 -2.178193E+00
|
|
0.0457604400 1.077764E-03 5.738303E-01 1.861822E+00
|
|
1 1 1 3 2
|
|
16.6121792700 1.733911E-01 -1.680134E-01
|
|
4.1363708000 5.044653E-01 -9.017054E-01
|
|
1.0408162000 5.294836E-01 1.075313E+00
|
|
3 1 1 1 1
|
|
0.18914796195 1.0000000000
|
|
|
|
Al (3s3p) min-pbe min-pbe-q3
|
|
3
|
|
1 0 0 3 1
|
|
0.9924423700 -2.354113E-01
|
|
0.1664058000 7.278828E-01
|
|
0.0601446900 4.172232E-01
|
|
1 1 1 3 1
|
|
0.2733045900 1.122469E-01
|
|
0.1664058000 4.487277E-01
|
|
0.0515022100 5.529911E-01
|
|
3 2 2 1 1
|
|
0.30000000000 1.0000000000
|
|
|
|
Al (3s3p) sv-pbe sv-pbe-q3
|
|
3
|
|
1 0 0 3 2
|
|
0.9924423700 -2.354113E-01 2.849112E-01
|
|
0.1664058000 7.278828E-01 -1.962401E+00
|
|
0.0601446900 4.172232E-01 1.842091E+00
|
|
1 1 1 3 2
|
|
0.2733045900 1.122469E-01 2.667684E-02
|
|
0.1664058000 4.487277E-01 -1.240212E+00
|
|
0.0515022100 5.529911E-01 1.241796E+00
|
|
3 2 2 1 1
|
|
0.30000000000 1.0000000000
|
|
|
|
Si (3s3p) min-pbe min-pbe-q4
|
|
3
|
|
1 0 0 3 1
|
|
1.2743762900 2.689283E-01
|
|
0.2422487300 -7.124573E-01
|
|
0.0884140400 -4.539834E-01
|
|
1 1 1 3 1
|
|
0.3118834900 4.143300E-01
|
|
0.1243208900 4.439949E-01
|
|
0.0501261300 2.685770E-01
|
|
3 2 2 1 1
|
|
0.35000000000 1.0000000000
|
|
|
|
Si (3s3p) sv-pbe sv-pbe-q4
|
|
3
|
|
1 0 0 3 2
|
|
1.2743762900 2.689283E-01 -2.705465E-01
|
|
0.2422487300 -7.124573E-01 2.006185E+00
|
|
0.0884140400 -4.539834E-01 -1.842982E+00
|
|
1 1 1 3 2
|
|
0.3118834900 4.143300E-01 -4.933832E-01
|
|
0.1243208900 4.439949E-01 -5.833349E-01
|
|
0.0501261300 2.685770E-01 1.277362E+00
|
|
3 2 2 1 1
|
|
0.35000000000 1.0000000000
|
|
|
|
P (3s3p) min-pbe min-pbe-q5
|
|
3
|
|
1 0 0 3 1
|
|
1.5787010800 2.928181E-01
|
|
0.3252280900 -7.124761E-01
|
|
0.1180666100 -4.707375E-01
|
|
1 1 1 3 1
|
|
0.4040874100 -4.673743E-01
|
|
0.1467637100 -4.797883E-01
|
|
0.0546751900 -1.825505E-01
|
|
3 2 2 1 1
|
|
0.45000000000 1.0000000000
|
|
|
|
P (3s3p) sv-pbe sv-pbe-q5
|
|
3
|
|
1 0 0 3 2
|
|
1.5787010800 2.928181E-01 -3.319697E-01
|
|
0.3252280900 -7.124761E-01 2.068186E+00
|
|
0.1180666100 -4.707375E-01 -1.853644E+00
|
|
1 1 1 3 2
|
|
0.4040874100 -4.673743E-01 5.365209E-01
|
|
0.1467637100 -4.797883E-01 3.482754E-01
|
|
0.0546751900 -1.825505E-01 -1.155825E+00
|
|
3 2 2 1 1
|
|
0.45000000000 1.0000000000
|
|
|
|
S (3s3p) min-pbe min-pbe-q6
|
|
3
|
|
1 0 0 3 1
|
|
1.8974362500 -3.119003E-01
|
|
0.4192103500 7.112744E-01
|
|
0.1507622400 4.870402E-01
|
|
1 1 1 3 1
|
|
0.5115214300 -4.923967E-01
|
|
0.1815436200 -4.782051E-01
|
|
0.0658446400 -1.589387E-01
|
|
3 2 2 1 1
|
|
0.55000000000 1.0000000000
|
|
|
|
S (3s3p) sv-pbe sv-pbe-q6
|
|
3
|
|
1 0 0 3 2
|
|
1.8974362500 -3.119003E-01 -3.749012E-01
|
|
0.4192103500 7.112744E-01 2.107752E+00
|
|
0.1507622400 4.870402E-01 -1.849949E+00
|
|
1 1 1 3 2
|
|
0.5115214300 -4.923967E-01 5.424321E-01
|
|
0.1815436200 -4.782051E-01 2.821947E-01
|
|
0.0658446400 -1.589387E-01 -1.123759E+00
|
|
3 2 2 1 1
|
|
0.55000000000 1.0000000000
|
|
|
|
Cl (3s3p) min-pbe min-pbe-q7
|
|
3
|
|
1 0 0 3 1
|
|
2.2455351600 -3.255280E-01
|
|
0.5209349600 7.124466E-01
|
|
0.1855670400 4.973175E-01
|
|
1 1 1 3 1
|
|
0.6320738500 -5.075190E-01
|
|
0.2222365700 -4.725104E-01
|
|
0.0799084300 -1.492258E-01
|
|
3 2 2 1 1
|
|
0.65000000000 1.0000000000
|
|
|
|
Cl (3s3p) sv-pbe sv-pbe-q7
|
|
3
|
|
1 0 0 3 2
|
|
2.2455351600 -3.255280E-01 4.648467E-01
|
|
0.5209349600 7.124466E-01 -2.177704E+00
|
|
0.1855670400 4.973175E-01 1.863752E+00
|
|
1 1 1 3 2
|
|
0.6320738500 -5.075190E-01 5.394604E-01
|
|
0.2222365700 -4.725104E-01 2.617096E-01
|
|
0.0799084300 -1.492258E-01 -1.115727E+00
|
|
3 2 2 1 1
|
|
0.65000000000 1.0000000000
|
|
|
|
Ar (3s3p) min-pbe min-pbe-q8
|
|
3
|
|
1 0 0 3 1
|
|
2.6206769400 -3.343606E-01
|
|
0.6295644700 7.150174E-01
|
|
0.2222972900 5.030984E-01
|
|
1 1 1 3 1
|
|
0.7667173400 -5.166648E-01
|
|
0.2680982100 -4.683736E-01
|
|
0.0956916200 -1.443073E-01
|
|
3 2 2 1 1
|
|
0.69600000000 1.0000000000
|
|
|
|
Ar (3s3p) sv-pbe sv-pbe-q8
|
|
3
|
|
1 0 0 3 2
|
|
2.6206769400 -3.343606E-01 4.827389E-01
|
|
0.6295644700 7.150174E-01 -2.188670E+00
|
|
0.2222972900 5.030984E-01 1.854376E+00
|
|
1 1 1 3 2
|
|
0.7667173400 -5.166648E-01 5.328879E-01
|
|
0.2680982100 -4.683736E-01 2.555877E-01
|
|
0.0956916200 -1.443073E-01 -1.113719E+00
|
|
3 2 2 1 1
|
|
0.69600000000 1.0000000000
|
|
|
|
K (5s3p) min-pbe min-pbe-q9
|
|
2
|
|
1 0 0 5 3
|
|
6.1940994800 -7.216676E-02 -1.258508E-02 1.837367E-01
|
|
3.5769689800 3.974521E-01 9.963741E-02 -6.281114E-01
|
|
0.6904772600 -7.803866E-01 -2.789114E-01 2.424666E+00
|
|
0.2614093600 -4.163860E-01 -2.729279E-01 -2.445301E+00
|
|
0.0383598100 -4.376404E-03 1.124549E+00 6.414604E-01
|
|
1 1 1 3 1
|
|
0.9364653700 -5.479934E-01
|
|
0.3401496700 -4.605785E-01
|
|
0.1249203900 -1.014206E-01
|
|
|
|
K (5s3p) sv-pbe sv-pbe-q9
|
|
2
|
|
1 0 0 5 3
|
|
6.1940994800 -7.216676E-02 -1.258508E-02 1.837367E-01
|
|
3.5769689800 3.974521E-01 9.963741E-02 -6.281114E-01
|
|
0.6904772600 -7.803866E-01 -2.789114E-01 2.424666E+00
|
|
0.2614093600 -4.163860E-01 -2.729279E-01 -2.445301E+00
|
|
0.0383598100 -4.376404E-03 1.124549E+00 6.414604E-01
|
|
1 1 1 3 2
|
|
0.9364653700 -5.479934E-01 1.334333E-01
|
|
0.3401496700 -4.605785E-01 8.051153E-01
|
|
0.1249203900 -1.014206E-01 -1.405595E+00
|
|
|
|
Ca (6s3p) min-pbe min-pbe-q10
|
|
2
|
|
1 0 0 6 3
|
|
7.7140070000 -6.318037E-02 -1.131301E-02 2.146408E-03
|
|
3.8659711700 4.142430E-01 1.161447E-01 -1.158843E-01
|
|
0.8783593600 -7.296994E-01 -3.026044E-01 2.537587E-01
|
|
0.3652502900 -4.778910E-01 -3.106827E-01 9.801318E-01
|
|
0.1051361000 -2.130333E-02 2.150677E-01 -3.066232E+00
|
|
0.0438121400 2.448763E-03 9.441172E-01 2.197462E+00
|
|
1 1 1 3 1
|
|
6.7503014600 -3.254079E-02
|
|
1.1595166000 5.953360E-01
|
|
0.3754127500 5.039882E-01
|
|
|
|
Ca (6s3p) sv-pbe sv-pbe-q10
|
|
2
|
|
1 0 0 6 3
|
|
7.7140070000 -6.318037E-02 -1.131301E-02 2.146408E-03
|
|
3.8659711700 4.142430E-01 1.161447E-01 -1.158843E-01
|
|
0.8783593600 -7.296994E-01 -3.026044E-01 2.537587E-01
|
|
0.3652502900 -4.778910E-01 -3.106827E-01 9.801318E-01
|
|
0.1051361000 -2.130333E-02 2.150677E-01 -3.066232E+00
|
|
0.0438121400 2.448763E-03 9.441172E-01 2.197462E+00
|
|
1 1 1 3 2
|
|
6.7503014600 -3.254079E-02 3.079934E-02
|
|
1.1595166000 5.953360E-01 -1.264860E+00
|
|
0.3754127500 5.039882E-01 1.282216E+00
|
|
|
|
Sc (5spd) min-pbe min-pbe-q11
|
|
1
|
|
1 0 2 5 3 1 2
|
|
7.0518339500 4.423570E-02 1.125652E-02 8.632866E-02 1.171316E-01 -5.259184E-02 3.509974E-02
|
|
3.1251365000 4.107487E-01 1.284050E-01 -7.963366E-01 -1.516513E-01 -2.133879E-01 1.415135E-01
|
|
1.0824078200 -8.819800E-01 -3.801403E-01 2.634161E+00 -6.454386E-01 -3.705124E-01 2.697162E-01
|
|
0.3652477900 -4.519282E-01 -2.806379E-01 -2.430189E+00 -3.665070E-01 -4.734433E-01 1.714859E-01
|
|
0.0628759500 5.548731E-03 1.144986E+00 7.494131E-01 -8.396164E-03 -3.216305E-01 -9.393400E-01
|
|
|
|
Sc (5spd) sv-pbe sv-pbe-q11
|
|
2
|
|
1 0 2 5 3 2 2
|
|
7.0518339500 4.423570E-02 1.125652E-02 8.632866E-02 1.171316E-01 -8.273127E-02 -5.259184E-02 3.509974E-02
|
|
3.1251365000 4.107487E-01 1.284050E-01 -7.963366E-01 -1.516513E-01 8.141790E-02 -2.133879E-01 1.415135E-01
|
|
1.0824078200 -8.819800E-01 -3.801403E-01 2.634161E+00 -6.454386E-01 9.899755E-01 -3.705124E-01 2.697162E-01
|
|
0.3652477900 -4.519282E-01 -2.806379E-01 -2.430189E+00 -3.665070E-01 -1.041129E+00 -4.734433E-01 1.714859E-01
|
|
0.0628759500 5.548731E-03 1.144986E+00 7.494131E-01 -8.396164E-03 -3.709320E-01 -3.216305E-01 -9.393400E-01
|
|
3 1 1 1 1
|
|
0.089748 1.000000
|
|
|
|
Ti (5spd) min-pbe min-pbe-q12
|
|
1
|
|
1 0 2 5 3 1 2
|
|
7.0022621400 9.350603E-02 2.461237E-02 5.545436E-02 1.351230E-01 -7.937374E-02 4.797857E-02
|
|
3.2155893300 3.535759E-01 1.151570E-01 -7.183740E-01 -2.066383E-01 -2.327966E-01 1.409416E-01
|
|
1.1389191700 -9.585821E-01 -4.238248E-01 2.508075E+00 -6.664489E-01 -4.056347E-01 2.700002E-01
|
|
0.3725702600 -3.692809E-01 -2.358028E-01 -2.463822E+00 -3.138993E-01 -4.501215E-01 7.527896E-02
|
|
0.0711101600 8.552561E-03 1.146508E+00 8.474037E-01 7.444919E-05 -2.414248E-01 -9.451285E-01
|
|
|
|
Ti (5spd) sv-pbe sv-pbe-q12
|
|
2
|
|
1 0 2 5 3 2 2
|
|
7.0022621400 9.350603E-02 2.461237E-02 5.545436E-02 1.351230E-01 -9.969315E-02 -7.937374E-02 4.797857E-02
|
|
3.2155893300 3.535759E-01 1.151570E-01 -7.183740E-01 -2.066383E-01 1.539070E-01 -2.327966E-01 1.409416E-01
|
|
1.1389191700 -9.585821E-01 -4.238248E-01 2.508075E+00 -6.664489E-01 9.120701E-01 -4.056347E-01 2.700002E-01
|
|
0.3725702600 -3.692809E-01 -2.358028E-01 -2.463822E+00 -3.138993E-01 -1.089305E+00 -4.501215E-01 7.527896E-02
|
|
0.0711101600 8.552561E-03 1.146508E+00 8.474037E-01 7.444919E-05 -2.832762E-01 -2.414248E-01 -9.451285E-01
|
|
3 1 1 1 1
|
|
0.101561 1.000000
|
|
|
|
V (5spd) min-pbe min-pbe-q13
|
|
1
|
|
1 0 2 5 3 1 2
|
|
6.9671755200 1.543984E-01 3.850531E-02 6.973907E-02 1.463693E-01 -1.010015E-01 3.643441E-02
|
|
3.2626547800 2.601878E-01 8.594315E-02 -7.257105E-01 -2.730868E-01 -2.572392E-01 7.910386E-02
|
|
1.1816353600 -9.983353E-01 -4.490046E-01 2.458445E+00 -6.650499E-01 -4.215600E-01 1.575507E-01
|
|
0.3805122700 -2.982045E-01 -1.798508E-01 -2.515348E+00 -2.665594E-01 -4.234879E-01 2.220972E-01
|
|
0.0769996200 8.614716E-03 1.135026E+00 9.284021E-01 4.831386E-03 -1.884608E-01 -1.018365E+00
|
|
|
|
V (5spd) sv-pbe sv-pbe-q13
|
|
2
|
|
1 0 2 5 3 2 2
|
|
6.9671755200 1.543984E-01 3.850531E-02 6.973907E-02 1.463693E-01 3.259709E-01 -1.010015E-01 3.643441E-02
|
|
3.2626547800 2.601878E-01 8.594315E-02 -7.257105E-01 -2.730868E-01 -9.052558E-01 -2.572392E-01 7.910386E-02
|
|
1.1816353600 -9.983353E-01 -4.490046E-01 2.458445E+00 -6.650499E-01 -1.923335E-01 -4.215600E-01 1.575507E-01
|
|
0.3805122700 -2.982045E-01 -1.798508E-01 -2.515348E+00 -2.665594E-01 1.140650E+00 -4.234879E-01 2.220972E-01
|
|
0.0769996200 8.614716E-03 1.135026E+00 9.284021E-01 4.831386E-03 -7.451976E-01 -1.884608E-01 -1.018365E+00
|
|
3 1 1 1 1
|
|
0.111248 1.000000
|
|
|
|
Cr (5spd) min-pbe min-pbe-q14
|
|
1
|
|
1 0 2 5 3 1 2
|
|
6.8501148200 -2.446630E-01 6.274347E-02 -5.803559E-04 -1.195042E-01 -1.730894E-01 5.333751E-02
|
|
2.7799173300 -1.284790E-01 4.419179E-02 -6.611233E-01 3.201015E-01 -2.658666E-01 6.023105E-02
|
|
1.1579750700 1.036234E+00 -4.849917E-01 2.477690E+00 6.350765E-01 -3.962106E-01 1.522194E-01
|
|
0.3814876500 2.068418E-01 -9.208320E-02 -2.621195E+00 2.202060E-01 -4.002165E-01 1.826056E-01
|
|
0.0802242400 -2.452053E-03 1.108414E+00 1.014231E+00 -6.599860E-03 -1.491933E-01 -1.022609E+00
|
|
|
|
Cr (5spd) sv-pbe sv-pbe-q14
|
|
2
|
|
1 0 2 5 3 2 2
|
|
6.8501148200 -2.446630E-01 6.274347E-02 -5.803559E-04 -1.195042E-01 -3.066275E-01 -1.730894E-01 5.333751E-02
|
|
2.7799173300 -1.284790E-01 4.419179E-02 -6.611233E-01 3.201015E-01 1.330686E+00 -2.658666E-01 6.023105E-02
|
|
1.1579750700 1.036234E+00 -4.849917E-01 2.477690E+00 6.350765E-01 -4.585685E-01 -3.962106E-01 1.522194E-01
|
|
0.3814876500 2.068418E-01 -9.208320E-02 -2.621195E+00 2.202060E-01 -8.429540E-01 -4.002165E-01 1.826056E-01
|
|
0.0802242400 -2.452053E-03 1.108414E+00 1.014231E+00 -6.599860E-03 6.357457E-01 -1.491933E-01 -1.022609E+00
|
|
3 1 1 1 1
|
|
0.120675 1.000000
|
|
|
|
Mn (5spd) min-pbe min-pbe-q15
|
|
1
|
|
1 0 2 5 3 1 2
|
|
7.2317954100 -2.899542E-01 7.081417E-02 -1.873871E-02 -1.030403E-01 -1.820056E-01 4.996542E-02
|
|
3.0675884500 1.007579E-02 7.496423E-03 -4.975174E-01 3.846099E-01 -2.965216E-01 5.281439E-02
|
|
1.2066458800 9.878558E-01 -4.743109E-01 2.230825E+00 6.105645E-01 -4.089020E-01 1.554243E-01
|
|
0.3914736200 1.679357E-01 -4.317889E-02 -2.562745E+00 1.821515E-01 -3.666522E-01 1.432102E-01
|
|
0.0842448500 -2.746225E-03 1.088621E+00 1.049437E+00 -7.390352E-03 -1.210293E-01 -1.021467E+00
|
|
|
|
Mn (5spd) sv-pbe sv-pbe-q15
|
|
2
|
|
1 0 2 5 3 2 2
|
|
7.2317954100 -2.899542E-01 7.081417E-02 -1.873871E-02 -1.030403E-01 -2.999877E-01 -1.820056E-01 4.996542E-02
|
|
3.0675884500 1.007579E-02 7.496423E-03 -4.975174E-01 3.846099E-01 1.423684E+00 -2.965216E-01 5.281439E-02
|
|
1.2066458800 9.878558E-01 -4.743109E-01 2.230825E+00 6.105645E-01 -6.604869E-01 -4.089020E-01 1.554243E-01
|
|
0.3914736200 1.679357E-01 -4.317889E-02 -2.562745E+00 1.821515E-01 -7.047300E-01 -3.666522E-01 1.432102E-01
|
|
0.0842448500 -2.746225E-03 1.088621E+00 1.049437E+00 -7.390352E-03 5.375640E-01 -1.210293E-01 -1.021467E+00
|
|
3 1 1 1 1
|
|
0.127650 1.000000
|
|
|
|
Fe (5spd) min-pbe min-pbe-q16
|
|
1
|
|
1 0 2 5 3 1 2
|
|
7.4436291700 -3.481879E-01 8.247328E-02 -4.327438E-02 -7.140316E-02 -1.979685E-01 4.976043E-02
|
|
3.1975940500 1.660513E-01 -3.168744E-02 -3.716519E-01 4.376501E-01 -3.203022E-01 4.467945E-02
|
|
1.2299648900 9.301337E-01 -4.650956E-01 2.050606E+00 5.762596E-01 -4.102696E-01 1.630302E-01
|
|
0.3965612500 1.303017E-01 1.001194E-02 -2.533638E+00 1.470567E-01 -3.376990E-01 1.028948E-01
|
|
0.0872802600 -2.287828E-03 1.065678E+00 1.090854E+00 -7.193657E-03 -9.938593E-02 -1.016304E+00
|
|
|
|
Fe (5spd) sv-pbe sv-pbe-q16
|
|
1
|
|
1 0 2 5 3 2 2
|
|
7.4436291700 -3.481879E-01 8.247328E-02 -4.327438E-02 -7.140316E-02 -2.635401E-01 -1.979685E-01 4.976043E-02
|
|
3.1975940500 1.660513E-01 -3.168744E-02 -3.716519E-01 4.376501E-01 1.503876E+00 -3.203022E-01 4.467945E-02
|
|
1.2299648900 9.301337E-01 -4.650956E-01 2.050606E+00 5.762596E-01 -9.137759E-01 -4.102696E-01 1.630302E-01
|
|
0.3965612500 1.303017E-01 1.001194E-02 -2.533638E+00 1.470567E-01 -5.258055E-01 -3.376990E-01 1.028948E-01
|
|
0.0872802600 -2.287828E-03 1.065678E+00 1.090854E+00 -7.193657E-03 4.451457E-01 -9.938593E-02 -1.016304E+00
|
|
3 1 1 1 1
|
|
0.134915 1.000000
|
|
|
|
Co (5spd) min-pbe min-pbe-q17
|
|
1
|
|
1 0 2 5 3 1 2
|
|
7.3651091100 4.083876E-01 -8.898649E-02 5.912877E-02 -1.648590E-02 -2.375887E-01 5.490345E-02
|
|
3.0214744000 -3.912012E-01 9.652419E-02 2.086443E-01 4.936677E-01 -3.514752E-01 3.736947E-02
|
|
1.1688006400 -8.189790E-01 4.462980E-01 -1.833052E+00 5.206863E-01 -3.895241E-01 1.836539E-01
|
|
0.3834383000 -7.955817E-02 -9.835158E-02 2.532881E+00 1.012894E-01 -3.004549E-01 3.095264E-02
|
|
0.0877285700 3.718593E-04 -1.024443E+00 -1.169408E+00 -4.983715E-03 -7.678393E-02 -9.991211E-01
|
|
|
|
Co (5spd) sv-pbe sv-pbe-q17
|
|
2
|
|
1 0 2 5 3 2 2
|
|
7.3651091100 4.083876E-01 -8.898649E-02 5.912877E-02 -1.648590E-02 -1.618571E-01 -2.375887E-01 5.490345E-02
|
|
3.0214744000 -3.912012E-01 9.652419E-02 2.086443E-01 4.936677E-01 1.573245E+00 -3.514752E-01 3.736947E-02
|
|
1.1688006400 -8.189790E-01 4.462980E-01 -1.833052E+00 5.206863E-01 -1.340944E+00 -3.895241E-01 1.836539E-01
|
|
0.3834383000 -7.955817E-02 -9.835158E-02 2.532881E+00 1.012894E-01 -1.829060E-01 -3.004549E-01 3.095264E-02
|
|
0.0877285700 3.718593E-04 -1.024443E+00 -1.169408E+00 -4.983715E-03 3.589245E-01 -7.678393E-02 -9.991211E-01
|
|
3 1 1 1 1
|
|
0.141308 1.000000
|
|
|
|
Ni (5spd) min-pbe min-pbe-q18
|
|
1
|
|
1 0 2 5 3 1 2
|
|
8.9665775500 -3.535499E-01 7.135425E-02 -3.175280E-03 -1.135366E-01 -1.651735E-01 3.809876E-02
|
|
4.2513667500 1.317630E-01 -1.534046E-02 -4.137817E-01 4.505065E-01 -3.363956E-01 3.871927E-02
|
|
1.5552119000 9.453411E-01 -4.383886E-01 2.024700E+00 5.929399E-01 -4.269626E-01 1.415947E-01
|
|
0.4876164400 1.565036E-01 -2.814228E-02 -2.432755E+00 1.561792E-01 -3.330511E-01 1.250226E-01
|
|
0.1020489500 -5.208302E-03 1.075133E+00 1.016894E+00 -7.769120E-03 -9.494162E-02 -1.022911E+00
|
|
|
|
Ni (5spd) sv-pbe sv-pbe-q18
|
|
2
|
|
1 0 2 5 3 2 2
|
|
8.9665775500 -3.535499E-01 7.135425E-02 -3.175280E-03 -1.135366E-01 -3.168034E-01 -1.651735E-01 3.809876E-02
|
|
4.2513667500 1.317630E-01 -1.534046E-02 -4.137817E-01 4.505065E-01 1.353894E+00 -3.363956E-01 3.871927E-02
|
|
1.5552119000 9.453411E-01 -4.383886E-01 2.024700E+00 5.929399E-01 -5.432425E-01 -4.269626E-01 1.415947E-01
|
|
0.4876164400 1.565036E-01 -2.814228E-02 -2.432755E+00 1.561792E-01 -7.562628E-01 -3.330511E-01 1.250226E-01
|
|
0.1020489500 -5.208302E-03 1.075133E+00 1.016894E+00 -7.769120E-03 3.950325E-01 -9.494162E-02 -1.022911E+00
|
|
3 1 1 1 1
|
|
0.146588 1.000000
|
|
|
|
Cu (5spd) min-pbe min-pbe-q19
|
|
1
|
|
1 0 2 5 3 1 2
|
|
9.5029804200 3.706329E-01 6.864983E-02 1.334603E-02 1.303541E-01 -1.501955E-01 3.425776E-02
|
|
4.6636514900 -1.528808E-01 -1.680849E-02 -4.201391E-01 -4.700264E-01 -3.485258E-01 3.654081E-02
|
|
1.6860979800 -9.418604E-01 -4.277506E-01 2.003904E+00 -5.910961E-01 -4.300971E-01 1.355785E-01
|
|
0.5253635300 -1.561948E-01 -3.237302E-02 -2.407238E+00 -1.531207E-01 -3.293623E-01 1.291266E-01
|
|
0.1086366600 5.625410E-03 1.075068E+00 1.001993E+00 7.790955E-03 -9.185456E-02 -1.024495E+00
|
|
|
|
Cu (5spd) sv-pbe sv-pbe-q19
|
|
2
|
|
1 0 2 5 3 2 2
|
|
9.5029804200 3.706329E-01 6.864983E-02 1.334603E-02 1.303541E-01 8.400558E-03 -1.501955E-01 3.425776E-02
|
|
4.6636514900 -1.528808E-01 -1.680849E-02 -4.201391E-01 -4.700264E-01 7.348943E-02 -3.485258E-01 3.654081E-02
|
|
1.6860979800 -9.418604E-01 -4.277506E-01 2.003904E+00 -5.910961E-01 7.806066E-01 -4.300971E-01 1.355785E-01
|
|
0.5253635300 -1.561948E-01 -3.237302E-02 -2.407238E+00 -1.531207E-01 -1.228605E+00 -3.293623E-01 1.291266E-01
|
|
0.1086366600 5.625410E-03 1.075068E+00 1.001993E+00 7.790955E-03 -1.127090E-01 -9.185456E-02 -1.024495E+00
|
|
3 1 1 1 1
|
|
0.155065 1.000000
|
|
|
|
Zn (5spd) min-pbe min-pbe-q20
|
|
1
|
|
1 0 2 5 3 1 2
|
|
8.8659361900 4.739916E-01 9.087707E-02 -5.792115E-02 7.345477E-03 -2.468066E-01 4.826182E-02
|
|
3.8184942800 -5.382657E-01 -1.166188E-01 -1.568133E-01 -5.190438E-01 -3.711442E-01 2.296772E-02
|
|
1.4368788000 -7.434414E-01 -4.112187E-01 1.703870E+00 -5.066567E-01 -3.877083E-01 1.781754E-01
|
|
0.4637570400 -7.675333E-02 1.124820E-01 -2.438229E+00 -8.217699E-02 -2.748531E-01 1.478918E-02
|
|
0.1027324900 3.075916E-03 1.010877E+00 1.136439E+00 3.637747E-03 -6.346185E-02 -9.971617E-01
|
|
|
|
Zn (5spd) sv-pbe sv-pbe-q20
|
|
2
|
|
1 0 2 5 3 2 2
|
|
8.8659361900 4.739916E-01 9.087707E-02 -5.792115E-02 7.345477E-03 1.363726E-01 -2.468066E-01 4.826182E-02
|
|
3.8184942800 -5.382657E-01 -1.166188E-01 -1.568133E-01 -5.190438E-01 -1.481138E+00 -3.711442E-01 2.296772E-02
|
|
1.4368788000 -7.434414E-01 -4.112187E-01 1.703870E+00 -5.066567E-01 1.242810E+00 -3.877083E-01 1.781754E-01
|
|
0.4637570400 -7.675333E-02 1.124820E-01 -2.438229E+00 -8.217699E-02 2.449178E-01 -2.748531E-01 1.478918E-02
|
|
0.1027324900 3.075916E-03 1.010877E+00 1.136439E+00 3.637747E-03 -2.993397E-01 -6.346185E-02 -9.971617E-01
|
|
3 1 1 1 1
|
|
0.162455 1.000000
|
|
|
|
Ga (5spd) min-pbe min-pbe-q13
|
|
1
|
|
1 0 2 5 2 2 1
|
|
6.7750210400 3.924426E-03 4.256818E-02 1.723025E-03 1.604084E-02 -3.516655E-01
|
|
2.8968056400 1.297796E-02 -1.997850E-01 -1.439825E-02 -5.054862E-02 -4.253249E-01
|
|
1.0365793700 -3.904082E-01 1.028286E+00 -6.003001E-02 3.215515E-01 -3.466099E-01
|
|
0.3331003400 5.450211E-01 -2.309477E+00 3.095004E-01 -1.460260E+00 -1.395142E-01
|
|
0.0887972200 7.265857E-01 1.494669E+00 8.060628E-01 1.018455E+00 -5.858866E-03
|
|
|
|
Ga (5spd) sv-pbe sv-pbe-q13
|
|
1
|
|
1 0 2 5 2 2 2
|
|
6.7750210400 3.924426E-03 4.256818E-02 1.723025E-03 1.604084E-02 -3.516655E-01 4.491503E-02
|
|
2.8968056400 1.297796E-02 -1.997850E-01 -1.439825E-02 -5.054862E-02 -4.253249E-01 -8.703615E-02
|
|
1.0365793700 -3.904082E-01 1.028286E+00 -6.003001E-02 3.215515E-01 -3.466099E-01 3.845936E-01
|
|
0.3331003400 5.450211E-01 -2.309477E+00 3.095004E-01 -1.460260E+00 -1.395142E-01 -3.506458E-01
|
|
0.0887972200 7.265857E-01 1.494669E+00 8.060628E-01 1.018455E+00 -5.858866E-03 -8.325587E-01
|
|
|
|
Ge (3s3p) min-pbe min-pbe-q4
|
|
3
|
|
1 0 0 3 1
|
|
1.1503917600 -3.860950E-01
|
|
0.3290732300 6.249175E-01
|
|
0.1111575200 6.297300E-01
|
|
1 1 1 3 1
|
|
1.9062003100 -4.302391E-02
|
|
0.2689973200 5.458896E-01
|
|
0.0747856900 5.762249E-01
|
|
3 2 2 1 1
|
|
0.246000000 1.000000000
|
|
|
|
Ge (3s3p) sv-pbe sv-pbe-q4
|
|
3
|
|
1 0 0 3 2
|
|
1.1503917600 -3.860950E-01 6.807555E-01
|
|
0.3290732300 6.249175E-01 -2.360654E+00
|
|
0.1111575200 6.297300E-01 1.796994E+00
|
|
1 1 1 3 2
|
|
1.9062003100 -4.302391E-02 6.051671E-02
|
|
0.2689973200 5.458896E-01 -1.185003E+00
|
|
0.0747856900 5.762249E-01 1.141905E+00
|
|
3 2 2 1 1
|
|
0.246000000 1.000000000
|
|
|
|
As (3s3p) min-pbe min-pbe-q5
|
|
3
|
|
1 0 0 3 1
|
|
1.2816934100 -3.839569E-01
|
|
0.3636642900 6.854903E-01
|
|
0.1288818800 5.716100E-01
|
|
1 1 1 3 1
|
|
2.0890767700 -4.713876E-02
|
|
0.3255197700 5.711034E-01
|
|
0.0940892200 5.478536E-01
|
|
3 2 2 1 1
|
|
0.293000000 1.000000000
|
|
|
|
As (3s3p) sv-pbe sv-pbe-q5
|
|
3
|
|
1 0 0 3 2
|
|
1.2816934100 -3.839569E-01 -5.241839E-01
|
|
0.3636642900 6.854903E-01 2.301493E+00
|
|
0.1288818800 5.716100E-01 -1.850480E+00
|
|
1 1 1 3 2
|
|
2.0890767700 -4.713876E-02 6.157958E-02
|
|
0.3255197700 5.711034E-01 -1.204060E+00
|
|
0.0940892200 5.478536E-01 1.182071E+00
|
|
3 2 2 1 1
|
|
0.293000000 1.000000000
|
|
|
|
Se (3s3p) min-pbe min-pbe-q6
|
|
3
|
|
1 0 0 3 1
|
|
1.3660678600 -4.410715E-01
|
|
0.4522934900 7.045150E-01
|
|
0.1570540500 6.041622E-01
|
|
1 1 1 3 1
|
|
2.4371054900 -6.517805E-02
|
|
0.3915205300 5.857158E-01
|
|
0.1154395000 5.354206E-01
|
|
3 2 2 1 1
|
|
0.338000000 1.000000000
|
|
|
|
Se (3s3p) sv-pbe sv-pbe-q6
|
|
3
|
|
1 0 0 3 2
|
|
1.3660678600 -4.410715E-01 7.951162E-01
|
|
0.4522934900 7.045150E-01 -2.566829E+00
|
|
0.1570540500 6.041622E-01 1.893819E+00
|
|
1 1 1 3 2
|
|
2.4371054900 -6.517805E-02 9.006763E-02
|
|
0.3915205300 5.857158E-01 -1.229387E+00
|
|
0.1154395000 5.354206E-01 1.205911E+00
|
|
3 2 2 1 1
|
|
0.338000000 1.000000000
|
|
|
|
Br (3s3p) min-pbe min-pbe-q7
|
|
3
|
|
1 0 0 3 1
|
|
1.5704700200 4.318106E-01
|
|
0.4884258100 -7.389769E-01
|
|
0.1754813600 -5.572617E-01
|
|
1 1 1 3 1
|
|
2.6916447600 -7.289121E-02
|
|
0.4579468300 5.993796E-01
|
|
0.1369893700 5.228441E-01
|
|
3 2 2 1 1
|
|
0.389000000 1.000000000
|
|
|
|
Br (3s3p) sv-pbe sv-pbe-q7
|
|
3
|
|
1 0 0 3 2
|
|
1.5704700200 4.318106E-01 -5.674496E-01
|
|
0.4884258100 -7.389769E-01 2.394716E+00
|
|
0.1754813600 -5.572617E-01 -1.892639E+00
|
|
1 1 1 3 2
|
|
2.6916447600 -7.289121E-02 9.849806E-02
|
|
0.4579468300 5.993796E-01 -1.242865E+00
|
|
0.1369893700 5.228441E-01 1.223724E+00
|
|
3 2 2 1 1
|
|
0.389000000 1.000000000
|
|
|
|
Kr (3s3p) min-pbe min-pbe-q8
|
|
3
|
|
1 0 0 3 1
|
|
1.6697600300 -4.746619E-01
|
|
0.5797860500 7.591105E-01
|
|
0.2046277300 5.790516E-01
|
|
1 1 1 3 1
|
|
2.9621172600 -7.986800E-02
|
|
0.5283809000 6.101028E-01
|
|
0.1596084900 5.137103E-01
|
|
3 2 2 1 1
|
|
0.443000000 1.000000000
|
|
|
|
Kr (3s3p) sv-pbe sv-pbe-q8
|
|
3
|
|
1 0 0 3 2
|
|
1.6697600300 -4.746619E-01 8.361558E-01
|
|
0.5797860500 7.591105E-01 -2.653555E+00
|
|
0.2046277300 5.790516E-01 1.945863E+00
|
|
1 1 1 3 2
|
|
2.9621172600 -7.986800E-02 1.067711E-01
|
|
0.5283809000 6.101028E-01 -1.254221E+00
|
|
0.1596084900 5.137103E-01 1.236696E+00
|
|
3 2 2 1 1
|
|
0.443000000 1.000000000
|
|
|
|
Rb (5s3p) min-pbe min-pbe-q9
|
|
2
|
|
1 0 0 5 3
|
|
6.4696748200 8.042014E-02 -2.248881E-02 1.125529E-01
|
|
2.5742313100 -4.749625E-01 1.480572E-01 -5.999574E-01
|
|
0.5091562900 9.059528E-01 -3.743971E-01 2.488445E+00
|
|
0.1901006100 3.318258E-01 -2.999849E-01 -2.701304E+00
|
|
0.0381832900 -2.859504E-03 1.183537E+00 8.758801E-01
|
|
1 1 1 3 1
|
|
1.7027443800 -1.403922E-01
|
|
0.6883067300 6.496106E-01
|
|
0.2160958100 5.324213E-01
|
|
|
|
Rb (5s3p) sv-pbe sv-pbe-q9
|
|
2
|
|
1 0 0 5 3
|
|
6.4696748200 8.042014E-02 -2.248881E-02 1.125529E-01
|
|
2.5742313100 -4.749625E-01 1.480572E-01 -5.999574E-01
|
|
0.5091562900 9.059528E-01 -3.743971E-01 2.488445E+00
|
|
0.1901006100 3.318258E-01 -2.999849E-01 -2.701304E+00
|
|
0.0381832900 -2.859504E-03 1.183537E+00 8.758801E-01
|
|
1 1 1 3 2
|
|
1.7027443800 -1.403922E-01 3.952379E-01
|
|
0.6883067300 6.496106E-01 -1.619608E+00
|
|
0.2160958100 5.324213E-01 1.344123E+00
|
|
|
|
Sr (6s3p) min-pbe min-pbe-q10
|
|
2
|
|
1 0 0 5 3
|
|
7.1926734700 6.977869E-02 -2.219268E-02 1.117241E-01
|
|
2.6693550900 -5.038081E-01 1.812385E-01 -7.147531E-01
|
|
0.6303163100 8.188034E-01 -4.268263E-01 2.851523E+00
|
|
0.2793031300 4.412463E-01 -2.316052E-01 -2.616425E+00
|
|
0.0433777600 1.094814E-02 1.150035E+00 6.267546E-02
|
|
0.0191939500 -2.606271E-03 -2.113048E-02 6.045680E-01
|
|
1 1 1 3 1
|
|
0.5471922500 8.070698E-01
|
|
0.1769821900 2.560556E-01
|
|
0.0211761200 1.552611E-04
|
|
|
|
Sr (6s3p) sv-pbe sv-pbe-q10
|
|
2
|
|
1 0 0 5 3
|
|
7.1926734700 6.977869E-02 -2.219268E-02 1.117241E-01
|
|
2.6693550900 -5.038081E-01 1.812385E-01 -7.147531E-01
|
|
0.6303163100 8.188034E-01 -4.268263E-01 2.851523E+00
|
|
0.2793031300 4.412463E-01 -2.316052E-01 -2.616425E+00
|
|
0.0433777600 1.094814E-02 1.150035E+00 6.267546E-02
|
|
0.0191939500 -2.606271E-03 -2.113048E-02 6.045680E-01
|
|
1 1 1 3 2
|
|
0.5471922500 8.070698E-01 -1.061727E+00
|
|
0.1769821900 2.560556E-01 1.260285E+00
|
|
0.0211761200 1.552611E-04 1.604308E-01
|
|
|
|
Y (4sp3d) min-pbe min-pbe-q11 sv-pbe sv-pbe-q11
|
|
2
|
|
1 0 1 4 3 2
|
|
1.9088512400 -8.407993E-01 3.481001E-01 -1.796853E+00 2.048472E-01 -3.820361E-01
|
|
0.9692193900 1.063377E+00 -5.335868E-01 3.999308E+00 -6.790541E-01 1.273138E+00
|
|
0.3390001000 6.023317E-01 -3.457055E-01 -2.670806E+00 -5.405430E-01 -7.276971E-01
|
|
0.0528978800 5.150281E-03 1.150041E+00 6.820448E-01 -2.457811E-02 -6.740459E-01
|
|
2 2 2 3 2
|
|
0.8766847600 -3.144631E-01 3.171793E-01
|
|
0.2846057700 -5.063927E-01 5.914295E-01
|
|
0.0809724700 -4.365194E-01 -1.020485E+00
|
|
|
|
Zr (4sp3d) min-pbe min-pbe-q12 sv-pbe sv-pbe-q12
|
|
2
|
|
1 0 1 4 3 2
|
|
1.8433657400 -1.879599E+00 8.329822E-01 -5.901974E+00 7.761048E-01 -1.415369E+00
|
|
1.4031171000 1.936922E+00 -9.364925E-01 8.069399E+00 -1.135750E+00 2.187698E+00
|
|
0.4229585300 7.561486E-01 -4.333316E-01 -2.538762E+00 -6.319893E-01 -5.633534E-01
|
|
0.0602673100 9.219857E-03 1.151756E+00 5.917631E-01 -3.018307E-02 -7.568221E-01
|
|
2 2 2 3 2
|
|
1.0238549900 -3.289434E-01 3.163857E-01
|
|
0.3481523100 -5.179712E-01 5.702934E-01
|
|
0.1027906900 -3.942171E-01 -1.045993E+00
|
|
|
|
Nb (4sp3d) min-pbe min-pbe-q13 sv-pbe sv-pbe-q13
|
|
2
|
|
1 0 1 4 3 2
|
|
2.0932716300 -1.148147E+00 5.234240E-01 -3.292633E+00 4.259615E-01 -8.171123E-01
|
|
1.3648836200 1.262947E+00 -6.754612E-01 5.584722E+00 -8.373305E-01 1.690717E+00
|
|
0.4565579300 7.243070E-01 -3.895255E-01 -2.672409E+00 -5.877849E-01 -6.983144E-01
|
|
0.0664760400 5.454378E-03 1.147113E+00 6.311520E-01 -2.607054E-02 -7.052586E-01
|
|
2 2 2 3 2
|
|
1.1576375400 -3.634612E-01 3.208633E-01
|
|
0.3992463100 -5.176207E-01 5.363836E-01
|
|
0.1212879700 -3.519323E-01 -1.065739E+00
|
|
|
|
Mo (4sp3d) min-pbe min-pbe-q14 sv-pbe sv-pbe-q14
|
|
2
|
|
1 0 1 4 3 2
|
|
2.0380674800 -4.289460E+00 2.030280E+00 -1.622781E+01 2.174277E+00 2.508895E+00
|
|
1.8295146500 4.325195E+00 -2.135906E+00 1.846744E+01 -2.539518E+00 -3.043814E+00
|
|
0.5290209700 7.950445E-01 -4.288126E-01 -2.572399E+00 -6.260557E-01 8.813844E-01
|
|
0.0723794000 8.013678E-03 1.144161E+00 5.768926E-01 -2.772799E-02 -1.086129E+00
|
|
2 2 2 3 2
|
|
1.2255690100 -4.105632E-01 1.932658E-01
|
|
0.4241488600 -5.087074E-01 6.456654E-01
|
|
0.1328447600 -3.057331E-01 -1.142099E+00
|
|
|
|
Tc (4sp3d) min-pbe min-pbe-q15 sv-pbe sv-pbe-q15
|
|
2
|
|
1 0 1 4 3 2
|
|
2.2114520000 2.729266E+00 1.270788E+00 -9.525657E+00 1.250271E+00 1.647388E+00
|
|
1.8520385700 -2.790822E+00 -1.396415E+00 1.183238E+01 -1.638832E+00 -2.279374E+00
|
|
0.5662334700 -7.680169E-01 -4.009354E-01 -2.652312E+00 -6.059866E-01 9.756192E-01
|
|
0.0770057100 -7.650228E-03 1.138822E+00 5.886697E-01 -2.453481E-02 -1.075959E+00
|
|
2 2 2 3 2
|
|
1.2801554500 -4.488460E-01 1.875254E-01
|
|
0.4458836500 -4.980912E-01 6.265541E-01
|
|
0.1430864100 -2.690451E-01 -1.161340E+00
|
|
|
|
Ru (4sp3d) min-pbe min-pbe-q16 sv-pbe sv-pbe-q16
|
|
2
|
|
1 0 1 4 3 2
|
|
2.2077785600 4.757879E+00 2.000040E+00 -1.651097E+01 2.155612E+00 6.364293E+00
|
|
1.9833989500 -4.828393E+00 -2.114288E+00 1.879250E+01 -2.570040E+00 -7.698232E+00
|
|
0.5871934000 -7.524279E-01 -3.689507E-01 -2.600201E+00 -5.873402E-01 1.590479E+00
|
|
0.0722395600 -5.640225E-03 1.120466E+00 5.392019E-01 -2.136895E-02 -6.809835E-01
|
|
2 2 2 3 2
|
|
1.3270117800 -4.564206E-01 1.406879E-01
|
|
0.4482268500 -4.954365E-01 6.519540E-01
|
|
0.1366252100 -2.785710E-01 -1.153311E+00
|
|
|
|
Rh (4sp3d) min-pbe min-pbe-q17 sv-pbe sv-pbe-q17
|
|
2
|
|
1 0 1 4 3 2
|
|
2.5649072000 1.755528E+00 7.912929E-01 -5.315528E+00 7.015410E-01 9.362173E-01
|
|
1.9066824500 -1.863315E+00 -9.553801E-01 7.727775E+00 -1.124577E+00 -1.672597E+00
|
|
0.6358713600 -7.183175E-01 -3.452181E-01 -2.775653E+00 -5.714977E-01 1.068237E+00
|
|
0.0852082400 -5.978413E-03 1.127682E+00 6.064537E-01 -1.973525E-02 -1.060763E+00
|
|
2 2 2 3 2
|
|
1.4286795600 -4.990048E-01 1.715719E-01
|
|
0.5025387500 -4.798580E-01 6.085537E-01
|
|
0.1657911600 -2.231013E-01 -1.185002E+00
|
|
|
|
Pd (4sp3d) min-pbe min-pbe-q18 sv-pbe sv-pbe-q18
|
|
2
|
|
1 0 1 4 3 2
|
|
2.7754586800 1.829914E+00 8.014062E-01 -5.644972E+00 7.048130E-01 1.086985E+00
|
|
2.0962721300 -1.927388E+00 -9.548340E-01 8.046379E+00 -1.141094E+00 -1.845445E+00
|
|
0.6944653900 -7.289922E-01 -3.458839E-01 -2.742196E+00 -5.657191E-01 1.087124E+00
|
|
0.0896492600 -6.568265E-03 1.122637E+00 5.835515E-01 -1.917765E-02 -1.047605E+00
|
|
2 2 2 3 2
|
|
1.5199080100 -5.289356E-01 1.692983E-01
|
|
0.5307453900 -4.663447E-01 5.876175E-01
|
|
0.1763050500 -2.020843E-01 -1.189465E+00
|
|
|
|
Ag (4sp3d) min-pbe min-pbe-q19 sv-pbe sv-pbe-q19
|
|
2
|
|
1 0 1 4 3 2
|
|
3.2311932700 1.097433E+00 4.625729E-01 -2.821665E+00 3.339084E-01 4.495070E-01
|
|
1.9871678300 -1.248844E+00 -6.569285E-01 5.260134E+00 -8.163436E-01 -1.183018E+00
|
|
0.7196037300 -6.770499E-01 -2.934000E-01 -2.799131E+00 -5.247051E-01 1.060496E+00
|
|
0.0934140400 -4.586129E-03 1.114133E+00 6.059893E-01 -1.666653E-02 -1.056508E+00
|
|
2 2 2 3 2
|
|
1.6107848600 -5.587113E-01 1.664583E-01
|
|
0.5613814600 -4.491783E-01 5.682596E-01
|
|
0.1876860700 -1.840567E-01 -1.192994E+00
|
|
|
|
Cd (4sp3d) min-pbe min-pbe-q20 sv-pbe sv-pbe-q20
|
|
2
|
|
1 0 1 4 3 2
|
|
3.2765385300 1.402241E+00 5.594543E-01 -3.871675E+00 4.234852E-01 7.079345E-01
|
|
2.2532847000 -1.524449E+00 -7.252979E-01 6.305476E+00 -8.987997E-01 -1.448815E+00
|
|
0.7864922800 -7.043947E-01 -3.172980E-01 -2.751112E+00 -5.394368E-01 1.061815E+00
|
|
0.0972946800 -6.245603E-03 1.112357E+00 5.704383E-01 -1.684408E-02 -1.044619E+00
|
|
2 2 2 3 2
|
|
1.7321425900 -5.509887E-01 1.473097E-01
|
|
0.6174313700 -4.507778E-01 5.992527E-01
|
|
0.2074289300 -1.865163E-01 -1.204388E+00
|
|
|
|
In (4sp3d) min-pbe min-pbe-q13 sv-pbe sv-pbe-q13
|
|
2
|
|
1 0 1 4 2 2
|
|
1.5749562800 3.265915E-01 -3.768416E-01 3.101099E-02 -7.236980E-02
|
|
1.1347711700 -6.449614E-01 7.207173E-01 -8.861606E-02 1.639638E-01
|
|
0.1580025200 8.496753E-01 -1.795178E+00 5.319239E-01 -1.309745E+00
|
|
0.0499650200 3.409578E-01 1.694384E+00 5.763300E-01 1.243315E+00
|
|
2 2 2 3 2
|
|
2.6316973100 -3.819880E-01 -3.019434E-01
|
|
1.0570813100 -5.218156E-01 1.188045E+00
|
|
0.3557535400 -2.786243E-01 -1.317625E+00
|
|
|
|
Sn (3s3p) min-pbe min-pbe-q4
|
|
3
|
|
1 0 0 3 1
|
|
1.6421206300 1.217673E+00
|
|
1.4753434000 -1.508642E+00
|
|
0.1406800200 1.121983E+00
|
|
1 1 1 3 1
|
|
1.1240179100 -8.618026E-02
|
|
0.1986553200 5.818644E-01
|
|
0.0598220700 5.437675E-01
|
|
3 2 2 1 1
|
|
0.20500000000 1.000000000
|
|
|
|
Sn (3s3p) sv-pbe sv-pbe-q4
|
|
3
|
|
1 0 0 3 2
|
|
1.6421206300 1.217673E+00 1.315688E+01
|
|
1.4753434000 -1.508642E+00 -1.397137E+01
|
|
0.1406800200 1.121983E+00 4.928284E-01
|
|
1 1 1 3 2
|
|
1.1240179100 -8.618026E-02 1.229192E-01
|
|
0.1986553200 5.818644E-01 -1.272979E+00
|
|
0.0598220700 5.437675E-01 1.223294E+00
|
|
3 2 2 1 1
|
|
0.20500000000 1.000000000
|
|
|
|
Sb (3s3p) min-pbe min-pbe-q5
|
|
3
|
|
1 0 0 3 1
|
|
0.5756688200 -4.170155E+00
|
|
0.5156233900 4.225848E+00
|
|
0.1224935200 7.882641E-01
|
|
1 1 1 3 1
|
|
1.1811977200 -9.852982E-02
|
|
0.2376595700 6.042490E-01
|
|
0.0741538600 5.240499E-01
|
|
3 2 2 1 1
|
|
0.23060000000 1.000000000
|
|
|
|
Sb (3s3p) sv-pbe sv-pbe-q5
|
|
3
|
|
1 0 0 3 2
|
|
0.5756688200 -4.170155E+00 1.403204E+01
|
|
0.5156233900 4.225848E+00 -1.568799E+01
|
|
0.1224935200 7.882641E-01 1.723814E+00
|
|
1 1 1 3 2
|
|
1.1811977200 -9.852982E-02 1.425179E-01
|
|
0.2376595700 6.042490E-01 -1.316608E+00
|
|
0.0741538600 5.240499E-01 1.265527E+00
|
|
3 2 2 1 1
|
|
0.23060000000 1.000000000
|
|
|
|
Te (3s3p) min-pbe min-pbe-q6
|
|
3
|
|
1 0 0 3 1
|
|
0.7325825800 -1.203066E+00
|
|
0.4900569300 1.279844E+00
|
|
0.1393150400 7.602367E-01
|
|
1 1 1 3 1
|
|
1.2835023200 -1.130141E-01
|
|
0.2772630000 6.234302E-01
|
|
0.0884352600 5.091089E-01
|
|
3 2 2 1 1
|
|
0.25000000000 1.000000000
|
|
|
|
Te (3s3p) sv-pbe sv-pbe-q6
|
|
3
|
|
1 0 0 3 2
|
|
0.7325825800 -1.203066E+00 3.403106E+00
|
|
0.4900569300 1.279844E+00 -5.156811E+00
|
|
0.1393150400 7.602367E-01 1.839090E+00
|
|
1 1 1 3 2
|
|
1.2835023200 -1.130141E-01 1.624568E-01
|
|
0.2772630000 6.234302E-01 -1.349873E+00
|
|
0.0884352600 5.091089E-01 1.295189E+00
|
|
3 2 2 1 1
|
|
0.25000000000 1.000000000
|
|
|
|
I (3s3p) min-pbe min-pbe-q7
|
|
3
|
|
1 0 0 3 1
|
|
0.6857867500 -4.638980E+00
|
|
0.6152456000 4.731068E+00
|
|
0.1563621900 7.443161E-01
|
|
1 1 1 3 1
|
|
1.3996196300 -1.239359E-01
|
|
0.3173066600 6.400256E-01
|
|
0.1027725600 4.961807E-01
|
|
3 2 2 1 1
|
|
0.30900000000 1.000000000
|
|
|
|
I (3s3p) sv-pbe sv-pbe-q7
|
|
3
|
|
1 0 0 3 2
|
|
0.6857867500 -4.638980E+00 1.458806E+01
|
|
0.6152456000 4.731068E+00 -1.635955E+01
|
|
0.1563621900 7.443161E-01 1.863499E+00
|
|
1 1 1 3 2
|
|
1.3996196300 -1.239359E-01 1.739354E-01
|
|
0.3173066600 6.400256E-01 -1.372371E+00
|
|
0.1027725600 4.961807E-01 1.316936E+00
|
|
3 2 2 1 1
|
|
0.30900000000 1.000000000
|
|
|
|
Xe (3s3p) min-pbe min-pbe-q8
|
|
3
|
|
1 0 0 3 1
|
|
0.7491303900 -4.705506E+00
|
|
0.6718648200 4.807601E+00
|
|
0.1749372500 7.334742E-01
|
|
1 1 1 3 1
|
|
1.5043855400 -1.306344E-01
|
|
0.3581712100 6.541707E-01
|
|
0.1172975700 4.852965E-01
|
|
3 2 2 1 1
|
|
0.32000000000 1.000000000
|
|
|
|
Xe (3s3p) sv-pbe sv-pbe-q8
|
|
3
|
|
1 0 0 3 2
|
|
0.7491303900 -4.705506E+00 1.464180E+01
|
|
0.6718648200 4.807601E+00 -1.645863E+01
|
|
0.1749372500 7.334742E-01 1.912880E+00
|
|
1 1 1 3 2
|
|
1.5043855400 -1.306344E-01 1.811212E-01
|
|
0.3581712100 6.541707E-01 -1.389775E+00
|
|
0.1172975700 4.852965E-01 1.333783E+00
|
|
3 2 2 1 1
|
|
0.32000000000 1.000000000
|
|
|
|
Cs (5s3p) min-pbe min-pbe-q9
|
|
2
|
|
1 0 0 5 3
|
|
2.1663723200 -1.691295E+00 5.600809E-01 -1.363933E+00
|
|
1.9469215600 2.139296E+00 -7.169058E-01 1.713167E+00
|
|
0.3248196200 -1.148195E+00 5.467285E-01 -1.561355E+00
|
|
0.0533756000 -8.083595E-01 5.824987E+00 1.959307E+01
|
|
0.0479642000 6.858921E-01 -6.809744E+00 -1.859437E+01
|
|
1 1 1 3 1
|
|
1.1441603300 -2.348742E-01
|
|
0.4736477800 7.053522E-01
|
|
0.1584003000 5.253723E-01
|
|
|
|
Cs (5s3p) sv-pbe sv-pbe-q9
|
|
2
|
|
1 0 0 5 3
|
|
2.1663723200 -1.691295E+00 5.600809E-01 -1.363933E+00
|
|
1.9469215600 2.139296E+00 -7.169058E-01 1.713167E+00
|
|
0.3248196200 -1.148195E+00 5.467285E-01 -1.561355E+00
|
|
0.0533756000 -8.083595E-01 5.824987E+00 1.959307E+01
|
|
0.0479642000 6.858921E-01 -6.809744E+00 -1.859437E+01
|
|
1 1 1 3 2
|
|
1.1441603300 -2.348742E-01 5.059680E-01
|
|
0.4736477800 7.053522E-01 -1.798495E+00
|
|
0.1584003000 5.253723E-01 1.429989E+00
|
|
|
|
Ba (6s3p) min-pbe min-pbe-q10
|
|
2
|
|
1 0 0 6 3
|
|
4.0077816800 -3.659379E-01 -9.894800E-02 1.426454E+00
|
|
3.5628902500 6.143009E-01 1.826842E-01 -2.024049E+00
|
|
1.7604533900 -7.799691E-01 -2.985523E-01 1.441854E+00
|
|
0.4304049000 9.961207E-01 5.506601E-01 -3.433357E+00
|
|
0.1801669800 3.497447E-01 2.982761E-01 3.453615E+00
|
|
0.0410993800 -6.619290E-04 -1.222271E+00 -1.084808E+00
|
|
1 1 1 3 1
|
|
1.2277754400 -3.000740E-01
|
|
0.5636613900 7.518459E-01
|
|
0.1949343900 5.271630E-01
|
|
|
|
Ba (6s3p) sv-pbe sv-pbe-q10
|
|
2
|
|
1 0 0 6 3
|
|
4.0077816800 -3.659379E-01 -9.894800E-02 1.426454E+00
|
|
3.5628902500 6.143009E-01 1.826842E-01 -2.024049E+00
|
|
1.7604533900 -7.799691E-01 -2.985523E-01 1.441854E+00
|
|
0.4304049000 9.961207E-01 5.506601E-01 -3.433357E+00
|
|
0.1801669800 3.497447E-01 2.982761E-01 3.453615E+00
|
|
0.0410993800 -6.619290E-04 -1.222271E+00 -1.084808E+00
|
|
1 1 1 3 2
|
|
1.2277754400 -3.000740E-01 6.529659E-01
|
|
0.5636613900 7.518459E-01 -2.011886E+00
|
|
0.1949343900 5.271630E-01 1.501529E+00
|
|
|
|
La (4sp4df) min-pbe min-pbe-q11
|
|
2
|
|
1 0 1 4 3 2
|
|
1.0294972600 -4.543645E+00 2.038558E+00 -1.667996E+01 2.532342E+00 -5.523888E+00
|
|
0.9267012700 4.560500E+00 -2.109899E+00 1.891306E+01 -2.825909E+00 6.569723E+00
|
|
0.2621795200 8.072526E-01 -5.385047E-01 -2.617504E+00 -6.631245E-01 -8.426281E-01
|
|
0.0428432600 -4.257503E-03 1.199428E+00 6.465313E-01 -3.915769E-02 -5.489845E-01
|
|
1 2 3 4 1 1
|
|
3.9697767600 -8.330075E-03 -4.700456E-01
|
|
1.3760923100 -1.821604E-02 -4.648924E-01
|
|
0.4034128700 4.944068E-01 -3.313492E-01
|
|
0.0970563300 6.856400E-01 -1.231891E-01
|
|
|
|
La (4sp4df) sv-pbe sv-pbe-q11
|
|
2
|
|
1 0 1 4 3 2
|
|
1.0294972600 -4.543645E+00 2.038558E+00 -1.667996E+01 2.532342E+00 -5.523888E+00
|
|
0.9267012700 4.560500E+00 -2.109899E+00 1.891306E+01 -2.825909E+00 6.569723E+00
|
|
0.2621795200 8.072526E-01 -5.385047E-01 -2.617504E+00 -6.631245E-01 -8.426281E-01
|
|
0.0428432600 -4.257503E-03 1.199428E+00 6.465313E-01 -3.915769E-02 -5.489845E-01
|
|
1 2 3 4 2 2
|
|
3.9697767600 -8.330075E-03 1.857718E-02 -4.700456E-01 1.602549E-01
|
|
1.3760923100 -1.821604E-02 9.781341E-03 -4.648924E-01 2.341394E-01
|
|
0.4034128700 4.944068E-01 -1.012513E+00 -3.313492E-01 -1.441052E-01
|
|
0.0970563300 6.856400E-01 8.770869E-01 -1.231891E-01 -9.059440E-01
|
|
|
|
Ce (4sp4df) min-pbe min-pbe-q12
|
|
2
|
|
1 0 1 4 3 2
|
|
1.1748200500 -3.895879E+00 1.810799E+00 -1.740705E+01 2.498341E+00 -4.315134E+00
|
|
1.0577886100 3.823234E+00 -1.839343E+00 1.965137E+01 -2.744276E+00 4.951459E+00
|
|
0.3015114600 8.951412E-01 -5.855083E-01 -2.591420E+00 -6.982131E-01 -3.560652E-01
|
|
0.0474180800 -2.557514E-03 1.199704E+00 6.078361E-01 -4.237637E-02 -8.438788E-01
|
|
1 2 3 4 1 1
|
|
3.9125572400 -8.395313E-03 -4.784575E-01
|
|
1.4546162900 -1.806213E-02 -4.629185E-01
|
|
0.4627886200 5.071344E-01 -3.043034E-01
|
|
0.1193535000 6.627632E-01 -8.223402E-02
|
|
|
|
Ce (4sp4df) sv-pbe sv-pbe-q12
|
|
2
|
|
1 0 1 4 3 2
|
|
1.1748200500 -3.895879E+00 1.810799E+00 -1.740705E+01 2.498341E+00 -4.315134E+00
|
|
1.0577886100 3.823234E+00 -1.839343E+00 1.965137E+01 -2.744276E+00 4.951459E+00
|
|
0.3015114600 8.951412E-01 -5.855083E-01 -2.591420E+00 -6.982131E-01 -3.560652E-01
|
|
0.0474180800 -2.557514E-03 1.199704E+00 6.078361E-01 -4.237637E-02 -8.438788E-01
|
|
1 2 3 4 2 2
|
|
3.9125572400 -8.395313E-03 2.552876E-03 -4.784575E-01 1.139006E-01
|
|
1.4546162900 -1.806213E-02 7.241444E-02 -4.629185E-01 1.618932E-01
|
|
0.4627886200 5.071344E-01 -1.069825E+00 -3.043034E-01 -2.071267E-02
|
|
0.1193535000 6.627632E-01 9.329213E-01 -8.223402E-02 -9.730633E-01
|
|
|
|
Pr (4sp4df) min-pbe min-pbe-q13
|
|
2
|
|
1 0 1 4 3 2
|
|
1.1613088600 -3.963436E+00 1.642741E+00 -1.580692E+01 2.549538E+00 -5.162992E+00
|
|
1.0434828100 3.960094E+00 -1.684607E+00 1.794092E+01 -2.792423E+00 6.058703E+00
|
|
0.2870867900 8.439576E-01 -5.418388E-01 -2.445373E+00 -6.981907E-01 -6.552598E-01
|
|
0.0433174600 -4.399412E-03 1.183975E+00 5.766157E-01 -4.432961E-02 -6.656044E-01
|
|
1 2 3 4 1 1
|
|
4.0772434200 -1.996629E-03 -4.607124E-01
|
|
1.5663099400 -3.292021E-02 -4.242430E-01
|
|
0.5027847600 4.130826E-01 -3.327557E-01
|
|
0.1187156200 7.605968E-01 -1.781195E-01
|
|
|
|
Pr (4sp4df) sv-pbe sv-pbe-q13
|
|
2
|
|
1 0 1 4 3 2
|
|
1.1613088600 -3.963436E+00 1.642741E+00 -1.580692E+01 2.549538E+00 -5.162992E+00
|
|
1.0434828100 3.960094E+00 -1.684607E+00 1.794092E+01 -2.792423E+00 6.058703E+00
|
|
0.2870867900 8.439576E-01 -5.418388E-01 -2.445373E+00 -6.981907E-01 -6.552598E-01
|
|
0.0433174600 -4.399412E-03 1.183975E+00 5.766157E-01 -4.432961E-02 -6.656044E-01
|
|
1 2 3 4 2 2
|
|
4.0772434200 -1.996629E-03 -8.007532E-04 -4.607124E-01 1.966708E-01
|
|
1.5663099400 -3.292021E-02 8.309762E-02 -4.242430E-01 1.992210E-01
|
|
0.5027847600 4.130826E-01 -1.089282E+00 -3.327557E-01 -4.595143E-02
|
|
0.1187156200 7.605968E-01 8.150108E-01 -1.781195E-01 -9.353706E-01
|
|
|
|
Nd (4sp4df) min-pbe min-pbe-q14
|
|
2
|
|
1 0 1 4 3 2
|
|
1.3177530900 -1.576856E+00 6.180633E-01 -5.055378E+00 8.041492E-01 -1.509943E+00
|
|
0.9767443800 1.623407E+00 -6.818125E-01 7.196252E+00 -1.088359E+00 2.452462E+00
|
|
0.2931042300 7.880671E-01 -5.013237E-01 -2.479014E+00 -6.743698E-01 -7.157877E-01
|
|
0.0437794000 -3.005394E-03 1.174921E+00 5.852714E-01 -4.082519E-02 -6.331329E-01
|
|
|
|
1 2 3 4 1 1
|
|
4.3002857400 1.291064E-04 -4.696432E-01
|
|
1.6906239700 -3.158642E-02 -4.242636E-01
|
|
0.5482618500 3.924547E-01 -3.228860E-01
|
|
0.1299964900 7.752447E-01 -1.605473E-01
|
|
|
|
Nd (4sp4df) sv-pbe sv-pbe-q14
|
|
2
|
|
1 0 1 4 3 2
|
|
1.3177530900 -1.576856E+00 6.180633E-01 -5.055378E+00 8.041492E-01 -1.509943E+00
|
|
0.9767443800 1.623407E+00 -6.818125E-01 7.196252E+00 -1.088359E+00 2.452462E+00
|
|
0.2931042300 7.880671E-01 -5.013237E-01 -2.479014E+00 -6.743698E-01 -7.157877E-01
|
|
0.0437794000 -3.005394E-03 1.174921E+00 5.852714E-01 -4.082519E-02 -6.331329E-01
|
|
1 2 3 4 2 2
|
|
4.3002857400 1.291064E-04 -6.951858E-03 -4.696432E-01 1.922460E-01
|
|
1.6906239700 -3.158642E-02 8.957875E-02 -4.242636E-01 1.932787E-01
|
|
0.5482618500 3.924547E-01 -1.101139E+00 -3.228860E-01 -6.997152E-02
|
|
0.1299964900 7.752447E-01 8.035381E-01 -1.605473E-01 -9.317312E-01
|
|
|
|
Pm (4sp4df) min-pbe min-pbe-q15
|
|
2
|
|
1 0 1 4 3 2
|
|
1.4314016100 1.090421E+00 4.149615E-01 -3.018526E+00 4.748728E-01 -7.077197E-01
|
|
0.9017888400 -1.215782E+00 -5.143442E-01 5.197451E+00 -8.111108E-01 1.243564E+00
|
|
0.2917141500 -7.157954E-01 -4.541756E-01 -2.576053E+00 -6.348262E-01 -2.893390E-01
|
|
0.0441950100 3.999845E-03 1.169070E+00 6.177385E-01 -3.628606E-02 -8.871761E-01
|
|
1 2 3 4 1 1
|
|
4.4221866400 -2.780646E-04 -4.790744E-01
|
|
1.7732035700 -2.673187E-02 -4.212341E-01
|
|
0.5815456100 3.841291E-01 -3.136212E-01
|
|
0.1391751800 7.788579E-01 -1.486704E-01
|
|
|
|
Pm (4sp4df) sv-pbe sv-pbe-q15
|
|
2
|
|
1 0 1 4 3 2
|
|
1.4314016100 1.090421E+00 4.149615E-01 -3.018526E+00 4.748728E-01 -7.077197E-01
|
|
0.9017888400 -1.215782E+00 -5.143442E-01 5.197451E+00 -8.111108E-01 1.243564E+00
|
|
0.2917141500 -7.157954E-01 -4.541756E-01 -2.576053E+00 -6.348262E-01 -2.893390E-01
|
|
0.0441950100 3.999845E-03 1.169070E+00 6.177385E-01 -3.628606E-02 -8.871761E-01
|
|
1 2 3 4 2 2
|
|
4.4221866400 -2.780646E-04 -2.226161E-02 -4.790744E-01 9.687992E-02
|
|
1.7732035700 -2.673187E-02 1.466140E-01 -4.212341E-01 9.783562E-02
|
|
0.5815456100 3.841291E-01 -1.138422E+00 -3.136212E-01 1.963766E-01
|
|
0.1391751800 7.788579E-01 8.128346E-01 -1.486704E-01 -1.028169E+00
|
|
|
|
Sm (4sp4df) min-pbe min-pbe-q16
|
|
2
|
|
1 0 1 4 3 2
|
|
1.5859281100 8.034046E-01 2.973425E-01 -1.744791E+00 2.752536E-01 -4.622713E-01
|
|
0.7998156100 -1.042950E+00 -4.562189E-01 3.964391E+00 -6.904131E-01 1.122728E+00
|
|
0.2815831500 -6.016626E-01 -3.815654E-01 -2.684713E+00 -5.706513E-01 -4.570807E-01
|
|
0.0445145200 4.407741E-03 1.162238E+00 6.760730E-01 -2.964826E-02 -8.246883E-01
|
|
1 2 3 4 1 1
|
|
4.6832932400 9.398545E-04 -4.821057E-01
|
|
1.9050176300 -2.664385E-02 -4.202636E-01
|
|
0.6276638600 3.653550E-01 -3.094976E-01
|
|
0.1507135000 7.922293E-01 -1.421494E-01
|
|
|
|
Sm (4sp4df) sv-pbe sv-pbe-q16
|
|
2
|
|
1 0 1 4 3 2
|
|
1.5859281100 8.034046E-01 2.973425E-01 -1.744791E+00 2.752536E-01 -4.622713E-01
|
|
0.7998156100 -1.042950E+00 -4.562189E-01 3.964391E+00 -6.904131E-01 1.122728E+00
|
|
0.2815831500 -6.016626E-01 -3.815654E-01 -2.684713E+00 -5.706513E-01 -4.570807E-01
|
|
0.0445145200 4.407741E-03 1.162238E+00 6.760730E-01 -2.964826E-02 -8.246883E-01
|
|
1 2 3 4 2 2
|
|
4.6832932400 9.398545E-04 -2.749310E-02 -4.821057E-01 8.745198E-02
|
|
1.9050176300 -2.664385E-02 1.579233E-01 -4.202636E-01 8.753531E-02
|
|
0.6276638600 3.653550E-01 -1.151894E+00 -3.094976E-01 2.130886E-01
|
|
0.1507135000 7.922293E-01 8.023762E-01 -1.421494E-01 -1.033896E+00
|
|
|
|
Eu (4sp4df) min-pbe min-pbe-q17
|
|
2
|
|
1 0 1 4 3 2
|
|
1.6938923700 8.284559E-01 2.988315E-01 -2.069791E+00 3.448000E-01 -5.029094E-01
|
|
0.9170875600 -9.754880E-01 -4.042014E-01 4.219581E+00 -6.971249E-01 1.062454E+00
|
|
0.3091628900 -6.964174E-01 -4.296561E-01 -2.541756E+00 -6.194936E-01 -3.291197E-01
|
|
0.0456607800 6.059896E-03 1.159970E+00 6.055926E-01 -3.578937E-02 -8.736086E-01
|
|
1 2 3 4 1 1
|
|
4.9103581000 1.303631E-03 -4.861007E-01
|
|
2.0186726900 -2.829511E-02 -4.191091E-01
|
|
0.6679399800 3.557360E-01 -3.046390E-01
|
|
0.1608101400 7.993547E-01 -1.372733E-01
|
|
|
|
Eu (4sp4df) sv-pbe sv-pbe-q17
|
|
2
|
|
1 0 1 4 3 2
|
|
1.6938923700 8.284559E-01 2.988315E-01 -2.069791E+00 3.448000E-01 -5.029094E-01
|
|
0.9170875600 -9.754880E-01 -4.042014E-01 4.219581E+00 -6.971249E-01 1.062454E+00
|
|
0.3091628900 -6.964174E-01 -4.296561E-01 -2.541756E+00 -6.194936E-01 -3.291197E-01
|
|
0.0456607800 6.059896E-03 1.159970E+00 6.055926E-01 -3.578937E-02 -8.736086E-01
|
|
1 2 3 4 2 2
|
|
4.9103581000 1.303631E-03 -3.045031E-02 -4.861007E-01 8.209323E-02
|
|
2.0186726900 -2.829511E-02 1.693664E-01 -4.191091E-01 8.151961E-02
|
|
0.6679399800 3.557360E-01 -1.162750E+00 -3.046390E-01 2.202483E-01
|
|
0.1608101400 7.993547E-01 7.975614E-01 -1.372733E-01 -1.036916E+00
|
|
|
|
Gd (4sp4df) min-pbe min-pbe-q18
|
|
2
|
|
1 0 1 4 3 2
|
|
1.6426207800 -1.083496E+00 -5.034583E-01 3.124613E+00 4.356106E-01 -8.082406E-01
|
|
1.0374001800 1.205688E+00 6.333802E-01 -5.573856E+00 -7.791228E-01 1.577572E+00
|
|
0.3567417700 7.181430E-01 5.646206E-01 2.997237E+00 -6.277283E-01 -4.795842E-01
|
|
0.0698972500 -2.508914E-04 -1.248680E+00 -8.144971E-01 -3.700557E-02 -7.897221E-01
|
|
1 2 3 4 1 1
|
|
5.1668107400 3.556211E-03 -4.940023E-01
|
|
2.2381622500 -3.866687E-02 -4.204699E-01
|
|
0.7902816200 3.771193E-01 -2.831205E-01
|
|
0.2207322800 7.657443E-01 -8.379090E-02
|
|
|
|
Gd (4sp4df) sv-pbe sv-pbe-q18
|
|
2
|
|
1 0 1 4 3 2
|
|
1.6426207800 -1.083496E+00 -5.034583E-01 3.124613E+00 4.356106E-01 -8.082406E-01
|
|
1.0374001800 1.205688E+00 6.333802E-01 -5.573856E+00 -7.791228E-01 1.577572E+00
|
|
0.3567417700 7.181430E-01 5.646206E-01 2.997237E+00 -6.277283E-01 -4.795842E-01
|
|
0.0698972500 -2.508914E-04 -1.248680E+00 -8.144971E-01 -3.700557E-02 -7.897221E-01
|
|
1 2 3 4 2 2
|
|
5.1668107400 3.556211E-03 -4.269233E-02 -4.940023E-01 7.297021E-02
|
|
2.2381622500 -3.866687E-02 2.146102E-01 -4.204699E-01 1.210824E-01
|
|
0.7902816200 3.771193E-01 -1.250687E+00 -2.831205E-01 1.264868E-01
|
|
0.2207322800 7.657443E-01 9.127602E-01 -8.379090E-02 -1.031870E+00
|
|
|
|
Tb (4sp4df) min-pbe min-pbe-q19
|
|
2
|
|
1 0 1 4 3 2
|
|
1.9072398900 7.406908E-01 2.563847E-01 -1.803177E+00 3.061818E-01 -4.373515E-01
|
|
0.9736675900 -8.981003E-01 -3.588895E-01 3.916969E+00 -6.640827E-01 9.896580E-01
|
|
0.3303551100 -6.928098E-01 -4.183458E-01 -2.489774E+00 -6.163286E-01 -3.274338E-01
|
|
0.0473417200 7.383881E-03 1.152858E+00 5.859728E-01 -3.646449E-02 -8.749871E-01
|
|
1 2 3 4 1 1
|
|
5.3432827600 2.169266E-03 -4.939883E-01
|
|
2.2410716100 -2.740757E-02 -4.162031E-01
|
|
0.7449837600 3.355559E-01 -2.955793E-01
|
|
0.1797148700 8.132585E-01 -1.302785E-01
|
|
|
|
Tb (4sp4df) sv-pbe sv-pbe-q19
|
|
2
|
|
1 0 1 4 3 2
|
|
1.9072398900 7.406908E-01 2.563847E-01 -1.803177E+00 3.061818E-01 -4.373515E-01
|
|
0.9736675900 -8.981003E-01 -3.588895E-01 3.916969E+00 -6.640827E-01 9.896580E-01
|
|
0.3303551100 -6.928098E-01 -4.183458E-01 -2.489774E+00 -6.163286E-01 -3.274338E-01
|
|
0.0473417200 7.383881E-03 1.152858E+00 5.859728E-01 -3.646449E-02 -8.749871E-01
|
|
1 2 3 4 2 2
|
|
5.3432827600 2.169266E-03 -3.657924E-02 -4.939883E-01 7.265093E-02
|
|
2.2410716100 -2.740757E-02 1.832066E-01 -4.162031E-01 6.898354E-02
|
|
0.7449837600 3.355559E-01 -1.176742E+00 -2.955793E-01 2.378444E-01
|
|
0.1797148700 8.132585E-01 7.857031E-01 -1.302785E-01 -1.042508E+00
|
|
|
|
Dy (4sp4df) min-pbe min-pbe-q20
|
|
2
|
|
1 0 1 4 3 2
|
|
1.9823562600 6.890658E-01 2.368781E-01 -1.422906E+00 2.316855E-01 -3.807657E-01
|
|
0.9116987300 -9.458026E-01 -3.892254E-01 3.552682E+00 -6.561265E-01 1.034960E+00
|
|
0.3205146700 -5.938421E-01 -3.568221E-01 -2.561976E+00 -5.657011E-01 -4.653405E-01
|
|
0.0476169400 6.883815E-03 1.146366E+00 6.332553E-01 -3.056849E-02 -8.210553E-01
|
|
1 2 3 4 1 1
|
|
5.6417870900 2.764135E-03 -4.934693E-01
|
|
2.3844211000 -2.674591E-02 -4.156055E-01
|
|
0.7942944500 3.221067E-01 -2.947179E-01
|
|
0.1923447800 8.219981E-01 -1.299634E-01
|
|
|
|
Dy (4sp4df) sv-pbe sv-pbe-q20
|
|
2
|
|
1 0 1 4 3 2
|
|
1.9823562600 6.890658E-01 2.368781E-01 -1.422906E+00 2.316855E-01 -3.807657E-01
|
|
0.9116987300 -9.458026E-01 -3.892254E-01 3.552682E+00 -6.561265E-01 1.034960E+00
|
|
0.3205146700 -5.938421E-01 -3.568221E-01 -2.561976E+00 -5.657011E-01 -4.653405E-01
|
|
0.0476169400 6.883815E-03 1.146366E+00 6.332553E-01 -3.056849E-02 -8.210553E-01
|
|
1 2 3 4 2 2
|
|
5.6417870900 2.764135E-03 -4.049113E-02 -4.934693E-01 6.831444E-02
|
|
2.3844211000 -2.674591E-02 1.914822E-01 -4.156055E-01 6.133847E-02
|
|
0.7942944500 3.221067E-01 -1.186078E+00 -2.947179E-01 2.559366E-01
|
|
0.1923447800 8.219981E-01 7.791480E-01 -1.299634E-01 -1.046495E+00
|
|
|
|
Ho (4sp4df) min-pbe min-pbe-q21
|
|
2
|
|
1 0 1 4 3 2
|
|
2.0814626100 6.698263E-01 2.278177E-01 -1.370142E+00 2.360771E-01 -3.719904E-01
|
|
0.9397541800 -9.272992E-01 -3.795244E-01 3.481898E+00 -6.549662E-01 1.023057E+00
|
|
0.3299894900 -5.946185E-01 -3.519371E-01 -2.537753E+00 -5.672375E-01 -4.637907E-01
|
|
0.0484960000 7.809758E-03 1.143545E+00 6.261780E-01 -3.100997E-02 -8.212481E-01
|
|
1 2 3 4 1 1
|
|
5.9565337700 3.467742E-03 -4.937509E-01
|
|
2.5305275400 -2.769953E-02 -4.143001E-01
|
|
0.8439050200 3.086256E-01 -2.943307E-01
|
|
0.2050599900 8.310920E-01 -1.304690E-01
|
|
|
|
Ho (4sp4df) sv-pbe sv-pbe-q21
|
|
2
|
|
1 0 1 4 3 2
|
|
2.0814626100 6.698263E-01 2.278177E-01 -1.370142E+00 2.360771E-01 -3.719904E-01
|
|
0.9397541800 -9.272992E-01 -3.795244E-01 3.481898E+00 -6.549662E-01 1.023057E+00
|
|
0.3299894900 -5.946185E-01 -3.519371E-01 -2.537753E+00 -5.672375E-01 -4.637907E-01
|
|
0.0484960000 7.809758E-03 1.143545E+00 6.261780E-01 -3.100997E-02 -8.212481E-01
|
|
1 2 3 4 2 2
|
|
5.9565337700 3.467742E-03 -4.452390E-02 -4.937509E-01 6.574775E-02
|
|
2.5305275400 -2.769953E-02 2.028195E-01 -4.143001E-01 5.466750E-02
|
|
0.8439050200 3.086256E-01 -1.197056E+00 -2.943307E-01 2.715599E-01
|
|
0.2050599900 8.310920E-01 7.720184E-01 -1.304690E-01 -1.049668E+00
|
|
|
|
Er (4sp4df) min-pbe min-pbe-q22
|
|
2
|
|
1 0 1 4 3 2
|
|
2.1752932800 6.552281E-01 2.208943E-01 -1.291752E+00 2.157104E-01 -3.523005E-01
|
|
0.9542497500 -9.349224E-01 -3.815052E-01 3.388020E+00 -6.504496E-01 1.021465E+00
|
|
0.3359922200 -5.723487E-01 -3.348263E-01 -2.530856E+00 -5.570389E-01 -4.907839E-01
|
|
0.0492355200 7.664999E-03 1.139463E+00 6.293644E-01 -3.003198E-02 -8.093577E-01
|
|
1 2 3 4 1 1
|
|
6.2623604500 3.879830E-03 -4.951288E-01
|
|
2.6740651300 -2.590142E-02 -4.127200E-01
|
|
0.8927500000 2.976387E-01 -2.931182E-01
|
|
0.2173556700 8.378572E-01 -1.306927E-01
|
|
|
|
Er (4sp4df) sv-pbe sv-pbe-q22
|
|
2
|
|
1 0 1 4 3 2
|
|
2.1752932800 6.552281E-01 2.208943E-01 -1.291752E+00 2.157104E-01 -3.523005E-01
|
|
0.9542497500 -9.349224E-01 -3.815052E-01 3.388020E+00 -6.504496E-01 1.021465E+00
|
|
0.3359922200 -5.723487E-01 -3.348263E-01 -2.530856E+00 -5.570389E-01 -4.907839E-01
|
|
0.0492355200 7.664999E-03 1.139463E+00 6.293644E-01 -3.003198E-02 -8.093577E-01
|
|
1 2 3 4 2 2
|
|
6.2623604500 3.879830E-03 -4.737119E-02 -4.951288E-01 6.358080E-02
|
|
2.6740651300 -2.590142E-02 2.060998E-01 -4.127200E-01 4.865936E-02
|
|
0.8927500000 2.976387E-01 -1.201779E+00 -2.931182E-01 2.843779E-01
|
|
0.2173556700 8.378572E-01 7.659741E-01 -1.306927E-01 -1.052147E+00
|
|
|
|
Tm (4sp4df) min-pbe min-pbe-q23
|
|
2
|
|
1 0 1 4 3 2
|
|
2.2420859600 6.678150E-01 2.227402E-01 -1.343325E+00 2.103011E-01 -3.575832E-01
|
|
1.0092001400 -9.382310E-01 -3.767825E-01 3.418041E+00 -6.434881E-01 1.013984E+00
|
|
0.3506629500 -5.837429E-01 -3.351874E-01 -2.491548E+00 -5.645342E-01 -4.758116E-01
|
|
0.0501534500 7.540937E-03 1.135744E+00 6.120211E-01 -3.108283E-02 -8.155283E-01
|
|
1 2 3 4 1 1
|
|
6.6195546900 4.078880E-03 -4.934034E-01
|
|
2.8366890400 -2.248452E-02 -4.129330E-01
|
|
0.9488666900 2.886615E-01 -2.931049E-01
|
|
0.2317132500 8.426946E-01 -1.319976E-01
|
|
|
|
Tm (4sp4df) sv-pbe sv-pbe-q23
|
|
2
|
|
1 0 1 4 3 2
|
|
2.2420859600 6.678150E-01 2.227402E-01 -1.343325E+00 2.103011E-01 -3.575832E-01
|
|
1.0092001400 -9.382310E-01 -3.767825E-01 3.418041E+00 -6.434881E-01 1.013984E+00
|
|
0.3506629500 -5.837429E-01 -3.351874E-01 -2.491548E+00 -5.645342E-01 -4.758116E-01
|
|
0.0501534500 7.540937E-03 1.135744E+00 6.120211E-01 -3.108283E-02 -8.155283E-01
|
|
1 2 3 4 2 2
|
|
6.6195546900 4.078880E-03 -4.941671E-02 -4.934034E-01 6.210814E-02
|
|
2.8366890400 -2.248452E-02 2.045220E-01 -4.129330E-01 4.425363E-02
|
|
0.9488666900 2.886615E-01 -1.203431E+00 -2.931049E-01 2.960634E-01
|
|
0.2317132500 8.426946E-01 7.621765E-01 -1.319976E-01 -1.054251E+00
|
|
|
|
Yb (4sp4df) min-pbe min-pbe-q24
|
|
2
|
|
1 0 1 4 3 2
|
|
2.3862296800 5.971595E-01 1.975379E-01 -1.030246E+00 1.507306E-01 -2.908198E-01
|
|
0.9387779100 -9.703218E-01 -3.983754E-01 3.097068E+00 -6.492237E-01 1.035598E+00
|
|
0.3365610900 -4.812464E-01 -2.763068E-01 -2.547903E+00 -5.115619E-01 -6.016590E-01
|
|
0.0504500800 6.334133E-03 1.129755E+00 6.639019E-01 -2.543283E-02 -7.573104E-01
|
|
1 2 3 4 1 1
|
|
6.8817105000 5.244081E-03 -5.023180E-01
|
|
2.9790285200 -3.368680E-02 -4.087081E-01
|
|
0.9924178700 2.791899E-01 -2.869224E-01
|
|
0.2412534900 8.521208E-01 -1.293909E-01
|
|
|
|
Yb (4sp4df) sv-pbe sv-pbe-q24
|
|
2
|
|
1 0 1 4 3 2
|
|
2.3862296800 5.971595E-01 1.975379E-01 -1.030246E+00 1.507306E-01 -2.908198E-01
|
|
0.9387779100 -9.703218E-01 -3.983754E-01 3.097068E+00 -6.492237E-01 1.035598E+00
|
|
0.3365610900 -4.812464E-01 -2.763068E-01 -2.547903E+00 -5.115619E-01 -6.016590E-01
|
|
0.0504500800 6.334133E-03 1.129755E+00 6.639019E-01 -2.543283E-02 -7.573104E-01
|
|
1 2 3 4 2 2
|
|
6.8817105000 5.244081E-03 -5.629861E-02 -5.023180E-01 5.818522E-02
|
|
2.9790285200 -3.368680E-02 2.421630E-01 -4.087081E-01 3.494750E-02
|
|
0.9924178700 2.791899E-01 -1.225533E+00 -2.869224E-01 3.087192E-01
|
|
0.2412534900 8.521208E-01 7.519732E-01 -1.293909E-01 -1.056283E+00
|
|
|
|
Lu (4sp4df) min-pbe min-pbe-q25
|
|
2
|
|
1 0 1 4 3 2
|
|
2.4692179900 -6.636850E-01 -2.776875E-01 1.390695E+00 2.018104E-01 -3.587240E-01
|
|
1.0997807100 9.267351E-01 4.684394E-01 -3.742423E+00 -6.319778E-01 1.173130E+00
|
|
0.4081693400 5.849209E-01 4.542997E-01 2.957868E+00 -5.575908E-01 -5.703174E-01
|
|
0.0804556500 -4.776902E-03 -1.224370E+00 -8.433957E-01 -3.280328E-02 -7.499196E-01
|
|
1 2 3 4 1 1
|
|
7.3328552700 7.306623E-03 -5.054992E-01
|
|
3.3039454000 -3.995311E-02 -4.095126E-01
|
|
1.1487476300 2.882708E-01 -2.736810E-01
|
|
0.3120689800 8.350442E-01 -9.281891E-02
|
|
|
|
Lu (4sp4df) sv-pbe sv-pbe-q25
|
|
2
|
|
1 0 1 4 3 2
|
|
2.4692179900 -6.636850E-01 -2.776875E-01 1.390695E+00 2.018104E-01 -3.587240E-01
|
|
1.0997807100 9.267351E-01 4.684394E-01 -3.742423E+00 -6.319778E-01 1.173130E+00
|
|
0.4081693400 5.849209E-01 4.542997E-01 2.957868E+00 -5.575908E-01 -5.703174E-01
|
|
0.0804556500 -4.776902E-03 -1.224370E+00 -8.433957E-01 -3.280328E-02 -7.499196E-01
|
|
1 2 3 4 2 2
|
|
7.3328552700 7.306623E-03 -6.992718E-02 -5.054992E-01 5.475974E-02
|
|
3.3039454000 -3.995311E-02 2.831116E-01 -4.095126E-01 5.996518E-02
|
|
1.1487476300 2.882708E-01 -1.295870E+00 -2.736810E-01 2.502013E-01
|
|
0.3120689800 8.350442E-01 8.384570E-01 -9.281891E-02 -1.064845E+00
|
|
|
|
Hf (4sp3d) min-pbe min-pbe-q12 sv-pbe sv-pbe-q12
|
|
2
|
|
1 0 1 4 3 2
|
|
2.1012423800 -4.758218E+00 1.788256E+00 -1.705103E+01 2.325372E+00 -3.356718E+00
|
|
1.8908538700 4.763092E+00 -1.824551E+00 1.910810E+01 -2.578365E+00 3.857877E+00
|
|
0.5068545800 8.001757E-01 -5.138778E-01 -2.415085E+00 -7.081777E-01 -2.079298E-01
|
|
0.0732230300 1.271835E-03 1.171285E+00 5.553101E-01 -4.241143E-02 -9.008032E-01
|
|
2 2 2 3 2
|
|
0.8802982200 -3.497002E-01 3.264164E-01
|
|
0.2883868000 -5.126205E-01 5.496353E-01
|
|
0.0846791800 -3.879238E-01 -1.042822E+00
|
|
|
|
Ta (4sp3d) min-pbe min-pbe-q13 sv-pbe sv-pbe-q13
|
|
2
|
|
1 0 1 4 3 2
|
|
2.8406766000 7.143060E-01 2.395910E-01 -1.915588E+00 3.393604E-01 -4.396160E-01
|
|
1.5215192800 -7.516254E-01 -2.973046E-01 4.181298E+00 -6.219862E-01 1.019030E+00
|
|
0.5348434900 -8.072008E-01 -5.337996E-01 -2.572619E+00 -6.713283E-01 -2.911508E-01
|
|
0.0814620400 4.679655E-03 1.184734E+00 5.964583E-01 -4.104212E-02 -8.815617E-01
|
|
2 2 2 3 2
|
|
1.0477086200 -3.282539E-01 2.979984E-01
|
|
0.3627736400 -5.239268E-01 5.853672E-01
|
|
0.1082485300 -3.822654E-01 -1.060415E+00
|
|
|
|
W (4sp3d) min-pbe min-pbe-q14 sv-pbe sv-pbe-q14
|
|
2
|
|
1 0 1 4 3 2
|
|
2.8919276800 7.948853E-01 2.654691E-01 -2.163280E+00 3.779725E-01 -5.064073E-01
|
|
1.6433131200 -8.254627E-01 -3.250984E-01 4.466374E+00 -6.582173E-01 1.096184E+00
|
|
0.5752544200 -8.103157E-01 -5.382765E-01 -2.603185E+00 -6.737202E-01 -3.026158E-01
|
|
0.0880237800 3.660178E-03 1.186307E+00 6.023163E-01 -3.914524E-02 -8.790034E-01
|
|
2 2 2 3 2
|
|
1.1658442200 -3.267863E-01 2.869218E-01
|
|
0.4177928500 -5.307037E-01 5.931853E-01
|
|
0.1271698300 -3.655389E-01 -1.076436E+00
|
|
|
|
Re (4sp3d) min-pbe min-pbe-q15 sv-pbe sv-pbe-q15
|
|
2
|
|
1 0 1 4 3 2
|
|
2.9810608900 8.181189E-01 -2.694159E-01 1.996950E+00 3.558203E-01 -5.005609E-01
|
|
1.6559105000 -8.998087E-01 3.612087E-01 -4.372778E+00 -6.721606E-01 1.163582E+00
|
|
0.5982611500 -7.574322E-01 5.071312E-01 2.703389E+00 -6.440152E-01 -3.950117E-01
|
|
0.0936308800 3.579332E-03 -1.185147E+00 -6.356122E-01 -3.424681E-02 -8.486697E-01
|
|
2 2 2 3 2
|
|
1.2800585700 -3.269019E-01 2.786449E-01
|
|
0.4711043600 -5.355785E-01 5.987676E-01
|
|
0.1456896500 -3.516243E-01 -1.089389E+00
|
|
|
|
Os (4sp3d) min-pbe min-pbe-q16 sv-pbe sv-pbe-q16
|
|
2
|
|
1 0 1 4 3 2
|
|
3.1187215900 8.247987E-01 -2.598272E-01 1.906635E+00 3.478970E-01 5.143414E-01
|
|
1.7011162000 -9.384277E-01 3.699254E-01 -4.332723E+00 -6.825708E-01 -1.389760E+00
|
|
0.6281196700 -7.240004E-01 4.887434E-01 2.774220E+00 -6.262692E-01 1.285403E+00
|
|
0.0991349600 3.469818E-03 -1.183435E+00 -6.542077E-01 -3.120606E-02 -1.090100E+00
|
|
2 2 2 3 2
|
|
1.3759032400 -3.334657E-01 1.245824E-01
|
|
0.5169289700 -5.372441E-01 7.586387E-01
|
|
0.1623292300 -3.362178E-01 -1.158730E+00
|
|
|
|
Ir (4sp3d) min-pbe min-pbe-q17 sv-pbe sv-pbe-q17
|
|
2
|
|
1 0 1 4 3 2
|
|
3.2447603000 8.555498E-01 -2.517368E-01 1.863785E+00 3.514495E-01 5.351215E-01
|
|
1.7842245700 -9.856108E-01 3.683077E-01 -4.314155E+00 -6.947484E-01 -1.440869E+00
|
|
0.6647922200 -7.056619E-01 4.814161E-01 2.785019E+00 -6.190181E-01 1.313607E+00
|
|
0.1044789900 2.973725E-03 -1.181232E+00 -6.548966E-01 -2.930746E-02 -1.085549E+00
|
|
2 2 2 3 2
|
|
1.4982771100 -3.292638E-01 1.009316E-01
|
|
0.5735133400 -5.415682E-01 7.845667E-01
|
|
0.1815905200 -3.301854E-01 -1.171826E+00
|
|
|
|
Pt (4sp3d) min-pbe min-pbe-q18 sv-pbe sv-pbe-q18
|
|
2
|
|
1 0 1 4 3 2
|
|
2.6805625900 5.287017E+00 2.189596E+00 -1.613335E+01 2.259375E+00 5.151208E+00
|
|
2.4000300500 -5.408276E+00 -2.335572E+00 1.852715E+01 -2.584561E+00 -6.220710E+00
|
|
0.7261396000 -6.849646E-01 -4.088570E-01 -2.811133E+00 -6.454193E-01 1.431972E+00
|
|
0.1094292400 -3.556724E-03 1.159192E+00 6.565971E-01 -2.664804E-02 -9.962266E-01
|
|
2 2 2 3 2
|
|
1.1854876900 -5.298958E-01 2.217679E-01
|
|
0.4105192000 -4.749973E-01 5.157255E-01
|
|
0.1371522200 -1.883169E-01 -1.167440E+00
|
|
|
|
Au (4sp3d) min-pbe min-pbe-q19 sv-pbe sv-pbe-q19
|
|
2
|
|
1 0 1 4 3 2
|
|
2.8328527600 5.526346E+00 -2.206980E+00 1.653049E+01 2.314413E+00 5.265607E+00
|
|
2.5447317100 -5.653578E+00 2.352771E+00 -1.892319E+01 -2.653408E+00 -6.341233E+00
|
|
0.7701900700 -6.772047E-01 4.016746E-01 2.798555E+00 -6.359202E-01 1.430038E+00
|
|
0.1140481900 -3.503429E-03 -1.154944E+00 -6.467081E-01 -2.540081E-02 -9.863300E-01
|
|
2 2 2 3 2
|
|
1.2470265300 -5.461160E-01 2.154722E-01
|
|
0.4339041200 -4.667246E-01 5.091223E-01
|
|
0.1460084300 -1.746601E-01 -1.172833E+00
|
|
|
|
Hg (4sp3d) min-pbe min-pbe-q12 sv-pbe sv-pbe-q12
|
|
2
|
|
1 0 1 4 2 1
|
|
1.9361355000 1.474378E-01 -1.898397E-01 1.733534E-02
|
|
0.9892017300 -4.931161E-01 6.436400E-01 -8.082138E-02
|
|
0.1675195800 7.264529E-01 -2.125225E+00 2.635642E-01
|
|
0.0593280800 4.771151E-01 1.850089E+00 8.067889E-01
|
|
2 2 2 3 2
|
|
1.4710362500 -4.747122E-01 7.417533E-02
|
|
0.5630206200 -4.857324E-01 7.459885E-01
|
|
0.1910074100 -2.226475E-01 -1.239361E+00
|
|
|
|
Tl (4sp3d) min-pbe min-pbe-q13 sv-pbe sv-pbe-q13
|
|
2
|
|
1 0 1 4 2 2
|
|
1.5158591500 1.539939E+00 -1.513391E+00 3.340729E-01 -5.809166E-01
|
|
1.3558663100 -1.891358E+00 1.851915E+00 -3.925714E-01 6.852873E-01
|
|
0.1660322400 9.400822E-01 -1.707829E+00 4.850501E-01 -1.315371E+00
|
|
0.0506121500 2.616644E-01 1.666307E+00 6.295506E-01 1.190382E+00
|
|
2 2 2 3 2
|
|
1.5294754800 -5.131876E-01 -1.406826E-01
|
|
0.5982116200 -4.695842E-01 1.006066E+00
|
|
0.2170743400 -1.788638E-01 -1.361095E+00
|
|
|
|
Pb (4sp3d) min-pbe min-pbe-q14 sv-pbe sv-pbe-q14
|
|
2
|
|
1 0 1 4 2 2
|
|
1.6460530800 1.683961E+00 -1.574537E+00 3.396182E-01 -5.331158E-01
|
|
1.4723329700 -2.061215E+00 1.926450E+00 -4.240852E-01 6.606152E-01
|
|
0.1874312200 9.873251E-01 -1.742655E+00 5.620047E-01 -1.314703E+00
|
|
0.0584074800 2.263902E-01 1.703482E+00 5.584848E-01 1.245786E+00
|
|
2 2 2 3 2
|
|
1.8413218800 -4.322917E-01 -2.291087E-01
|
|
0.7831317400 -5.040545E-01 1.177162E+00
|
|
0.2917527200 -2.146488E-01 -1.408383E+00
|
|
|
|
Bi (4sp3d) min-pbe min-pbe-q15 sv-pbe sv-pbe-q15
|
|
2
|
|
1 0 1 4 2 2
|
|
1.7739890000 1.800233E+00 -1.691684E+00 3.609115E-01 -5.346647E-01
|
|
1.5858553500 -2.203579E+00 2.072434E+00 -4.554886E-01 6.689586E-01
|
|
0.2132741200 1.012987E+00 -1.824799E+00 6.035067E-01 -1.336718E+00
|
|
0.0687960200 2.162185E-01 1.757959E+00 5.167185E-01 1.295226E+00
|
|
2 2 2 3 2
|
|
1.9869766000 -4.307853E-01 -2.556327E-01
|
|
0.8707728000 -5.053544E-01 1.242145E+00
|
|
0.3356417900 -2.038187E-01 -1.452507E+00
|
|
|
|
Po (3s3p) min-pbe min-pbe-q6
|
|
3
|
|
1 0 0 3 1
|
|
0.6250991800 -3.842047E+00
|
|
0.5498915900 3.930783E+00
|
|
0.1463181000 7.505591E-01
|
|
2 1 1 3 1
|
|
1.1034082000 -9.741046E-02
|
|
0.2409395100 6.378863E-01
|
|
0.0787137800 4.864292E-01
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|
|
|
|
Po (3s3p) sv-pbe sv-pbe-q6
|
|
3
|
|
1 0 0 3 2
|
|
0.6250991800 -3.842047E+00 1.192756E+01
|
|
0.5498915900 3.930783E+00 -1.377463E+01
|
|
0.1463181000 7.505591E-01 1.908794E+00
|
|
2 1 1 3 2
|
|
1.1034082000 -9.741046E-02 1.237590E-01
|
|
0.2409395100 6.378863E-01 -1.340226E+00
|
|
0.0787137800 4.864292E-01 1.317713E+00
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|
|
|
|
At (3s3p) min-pbe min-pbe-q7
|
|
3
|
|
1 0 0 3 1
|
|
0.6477267100 -5.169620E+00
|
|
0.5819367500 5.312715E+00
|
|
0.1560509900 6.869875E-01
|
|
2 1 1 3 1
|
|
1.0948431900 -1.529446E-01
|
|
0.2894822500 6.462958E-01
|
|
0.0946053200 5.078024E-01
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|
|
|
|
At (3s3p) sv-pbe sv-pbe-q7
|
|
3
|
|
1 0 0 3 2
|
|
0.6477267100 -5.169620E+00 1.499689E+01
|
|
0.5819367500 5.312715E+00 -1.687140E+01
|
|
0.1560509900 6.869875E-01 1.990342E+00
|
|
2 1 1 3 2
|
|
1.0948431900 -1.529446E-01 2.292364E-01
|
|
0.2894822500 6.462958E-01 -1.444652E+00
|
|
0.0946053200 5.078024E-01 1.335483E+00
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|
|
|
|
Rn (3s3p) min-pbe min-pbe-q8
|
|
3
|
|
1 0 0 3 1
|
|
0.6913067700 -5.442919E+00
|
|
0.6214403600 5.611550E+00
|
|
0.1698753400 6.574221E-01
|
|
2 1 1 3 1
|
|
1.1417798400 -1.666300E-01
|
|
0.3251461100 6.619896E-01
|
|
0.1074717600 5.013081E-01
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|
|
|
|
Rn (3s3p) sv-pbe sv-pbe-q8
|
|
3
|
|
1 0 0 3 2
|
|
0.6913067700 -5.442919E+00 1.519655E+01
|
|
0.6214403600 5.611550E+00 -1.710963E+01
|
|
0.1698753400 6.574221E-01 2.042581E+00
|
|
2 1 1 3 2
|
|
1.1417798400 -1.666300E-01 2.540108E-01
|
|
0.3251461100 6.619896E-01 -1.484305E+00
|
|
0.1074717600 5.013081E-01 1.356468E+00
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|
|
|
|
|
|
|
|
|
|
#
|
|
# Minimal and SV Basis sets for
|
|
# HGH Pseudopotentials optimized for SCAN
|
|
#
|
|
# &METHOD
|
|
# METHOD_TYPE KOHN-SHAM
|
|
# RELATIVISTIC DKH(3)
|
|
# &XC
|
|
# &XC_FUNCTIONAL
|
|
# &LIBXC
|
|
# FUNCTIONAL MGGA_X_SCAN
|
|
# &END LIBXC
|
|
# &LIBXC
|
|
# FUNCTIONAL MGGA_C_SCAN
|
|
# &END LIBXC
|
|
# &END XC_FUNCTIONAL
|
|
# &END XC
|
|
# &END METHOD
|
|
#
|
|
# &POTENTIAL
|
|
# CONFINEMENT_TYPE BARRIER
|
|
# CONFINEMENT 200. 4.0 12.0
|
|
# &END POTENTIAL
|
|
#
|
|
# &POWELL
|
|
# WEIGHT_PSIR0 0.0
|
|
# TARGET_POT_SEMICORE [eV] 0.003000
|
|
# TARGET_POT_VALENCE [eV] 0.000300
|
|
# TARGET_POT_VIRTUAL [eV] 0.003000
|
|
# &END
|
|
#
|
|
# Pseudopotential form
|
|
#
|
|
# Atom Zcore Zval NC NPS NPP NPD NPF
|
|
# 1 H 0 1 2 0 0 0 0
|
|
# 2 He 0 2 2 0 0 0 0
|
|
# 3 Li 2 1 2 1 1 0 0
|
|
# 4 Be 2 2 2 1 1 0 0
|
|
# 5 B 2 3 2 1 0 0 0
|
|
# 6 C 2 4 2 1 0 0 0
|
|
# 7 N 2 5 2 1 0 0 0
|
|
# 8 O 2 6 2 1 0 0 0
|
|
# 9 F 2 7 2 1 0 0 0
|
|
# 10 Ne 2 8 3 2 1 0 0
|
|
# 11 Na 2 9 2 1 1 0 0
|
|
# 12 Mg 2 10 2 1 1 0 0
|
|
# 13 Al 10 3 1 2 1 0 0
|
|
# 14 Si 10 4 1 2 1 0 0
|
|
# 15 P 10 5 1 2 1 0 0
|
|
# 16 S 10 6 1 2 1 0 0
|
|
# 17 Cl 10 7 1 2 1 0 0
|
|
# 18 Ar 10 8 1 2 1 0 0
|
|
# 19 K 10 9 2 2 2 0 0
|
|
# 20 Ca 10 10 2 2 2 1 0
|
|
# 21 Sc 10 11 2 2 2 1 0
|
|
# 22 Ti 10 12 2 2 2 1 0
|
|
# 23 V 10 13 2 2 2 1 0
|
|
# 24 Cr 10 14 2 2 2 1 0
|
|
# 25 Mn 10 15 2 2 2 1 0
|
|
# 26 Fe 10 16 2 2 2 1 0
|
|
# 27 Co 10 17 2 2 2 1 0
|
|
# 28 Ni 10 18 2 2 2 1 0
|
|
# 29 Cu 10 19 2 2 2 1 0
|
|
# 30 Zn 10 20 2 2 2 1 0
|
|
# 31 Ga 18 13 0 3 2 1 0
|
|
# 32 Ge 28 4 0 3 2 1 0
|
|
# 33 As 28 5 0 3 2 1 0
|
|
# 34 Se 28 6 2 3 2 1 0
|
|
# 35 Br 28 7 1 3 2 1 0
|
|
# 36 Kr 28 8 0 3 2 1 0
|
|
# 37 Rb 28 9 2 2 2 1 0
|
|
# 38 Sr 28 10 2 2 2 1 0
|
|
# 39 Y 28 11 3 2 2 2 0
|
|
# 40 Zr 28 12 2 2 2 2 0
|
|
# 41 Nb 28 13 2 2 2 2 0
|
|
# 42 Mo 28 14 2 2 2 2 0
|
|
# 43 Tc 28 15 2 2 2 2 0
|
|
# 44 Ru 28 16 2 2 2 2 0
|
|
# 45 Rh 28 17 2 2 2 2 0
|
|
# 46 Pd 28 18 2 2 2 2 0
|
|
# 47 Ag 28 19 3 2 2 2 0
|
|
# 48 Cd 28 20 3 2 2 2 0
|
|
# 49 In 36 13 1 3 2 2 0
|
|
# 50 Sn 46 4 1 3 2 1 0
|
|
# 51 Sb 46 5 1 3 2 1 0
|
|
# 52 Te 46 6 1 3 2 1 0
|
|
# 53 I 46 7 1 3 2 1 0
|
|
# 54 Xe 46 8 1 3 2 1 0
|
|
# 55 Cs 46 9 2 2 2 1 1
|
|
# 56 Ba 46 10 2 2 2 1 1
|
|
# 57 La 46 11 3 2 2 1 1
|
|
# 58 Ce 46 12 2 2 2 1 1
|
|
# 59 Pr 46 13 2 2 2 1 1
|
|
# 60 Nd 46 14 2 2 2 1 1
|
|
# 61 Pm 46 15 2 2 2 1 1
|
|
# 62 Sm 46 16 2 2 2 1 1
|
|
# 63 Eu 46 17 2 2 2 1 1
|
|
# 64 Gd 46 18 2 2 2 1 1
|
|
# 65 Tb 46 19 2 2 2 1 1
|
|
# 66 Dy 46 20 2 2 2 1 1
|
|
# 67 Ho 46 21 2 2 2 1 1
|
|
# 68 Er 46 22 2 2 2 1 1
|
|
# 69 Tm 46 23 2 2 2 1 1
|
|
# 70 Yb 46 24 2 2 2 1 1
|
|
# 71 Lu 46 25 2 2 2 1 1
|
|
# 72 Hf 60 12 2 3 2 2 0
|
|
# 73 Ta 60 13 2 3 2 2 0
|
|
# 74 W 60 14 2 3 2 2 0
|
|
# 75 Re 60 15 2 3 2 2 0
|
|
# 76 Os 60 16 2 3 2 2 0
|
|
# 77 Ir 60 17 2 3 2 2 0
|
|
# 78 Pt 60 18 2 3 2 2 0
|
|
# 79 Au 60 19 2 3 3 2 0
|
|
# 80 Hg 68 12 1 2 2 2 0
|
|
# 81 Tl 68 13 1 2 2 2 0
|
|
# 82 Pb 68 14 1 2 2 2 0
|
|
# 83 Bi 68 15 1 2 2 2 0
|
|
# 84 Po 78 6 1 3 2 1 0
|
|
# 85 At 78 7 1 3 2 1 0
|
|
# 86 Rn 78 8 1 3 2 1 0
|
|
#
|
|
######################################################
|
|
#
|
|
# BASIS SET Structure
|
|
#
|
|
# Atom Primitives min-bas sv-bas pol-bas
|
|
# 1 H 3s 1s 2s
|
|
# 2 He 3s 1s 2s+ 1p
|
|
# 3 Li 3s 1s+ 2s+ 1p
|
|
# 4 Be 3s 1s+ 2s+ 1p
|
|
# 5 B 3s3p 1s1p 2s2p+ 1d
|
|
# 6 C 3s3p 1s1p 2s2p+ 1d
|
|
# 7 N 3s3p 1s1p 2s2p+ 1d
|
|
# 8 O 3s3p 1s1p 2s2p+ 1d
|
|
# 9 F 3s3p 1s1p 2s2p+ 1d
|
|
# 10 Ne 3s3p 1s1p 2s2p+ 1d
|
|
# 11 Na 6s3p 2s1p+ 3s1p+ 1p
|
|
# 12 Mg 6s3p 2s1p+ 3s1p+ 1p
|
|
# 13 Al 3s3p 1s1p+ 2s2p+ 1d
|
|
# 14 Si 3s3p 1s1p+ 2s2p+ 1d
|
|
# 15 P 3s3p 1s1p+ 2s2p+ 1d
|
|
# 16 S 3s3p 1s1p+ 2s2p+ 1d
|
|
# 17 Cl 3s3p 1s1p+ 2s2p+ 1d
|
|
# 18 Ar 3s3p 1s1p+ 2s2p+ 1d
|
|
# 19 K 5s3p 3s1p 3s2p
|
|
# 20 Ca 6s3p 3s1p 3s2p
|
|
# 21 Sc 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 22 Ti 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 23 V 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 24 Cr 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 25 Mn 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 26 Fe 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 27 Co 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 28 Ni 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 29 Cu 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 30 Zn 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 31 Ga 5spd 2s2p1d 2s2p2d
|
|
# 32 Ge 3s3p 1s1p+ 2s2p+ 1d
|
|
# 33 As 3s3p 1s1p+ 2s2p+ 1d
|
|
# 34 Se 3s3p 1s1p+ 2s2p+ 1d
|
|
# 35 Br 3s3p 1s1p+ 2s2p+ 1d
|
|
# 36 Kr 3s3p 1s1p+ 2s2p+ 1d
|
|
# 37 Rb 5s3p 3s1p 3s2p
|
|
# 38 Sr 6s3p 3s1p 3s2p
|
|
# 39 Y 4sp3d 3s2p2d ----
|
|
# 40 Zr 4sp3d 3s2p2d ----
|
|
# 41 Nb 4sp3d 3s2p2d ----
|
|
# 42 Mo 4sp3d 3s2p2d ----
|
|
# 43 Tc 4sp3d 3s2p2d ----
|
|
# 44 Ru 4sp3d 3s2p2d ----
|
|
# 45 Rh 4sp3d 3s2p2d ----
|
|
# 46 Pd 4sp3d 3s2p2d ----
|
|
# 47 Ag 4sp3d 3s2p2d ----
|
|
# 48 Cd 4sp3d 3s2p2d ----
|
|
# 49 In 4sp3d 2s2p2d ----
|
|
# 50 Sn 3s3p 1s1p+ 2s2p+ 1d
|
|
# 51 Sb 3s3p 1s1p+ 2s2p+ 1d
|
|
# 52 Te 3s3p 1s1p+ 2s2p+ 1d
|
|
# 53 I 3s3p 1s1p+ 2s2p+ 1d
|
|
# 54 Xe 3s3p 1s1p+ 2s2p+ 1d
|
|
# 55 Cs 5s3p 3s1p 3s2p
|
|
# 56 Ba 6s3p 3s1p 3s2p
|
|
# 57 La 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 58 Ce 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 59 Pr 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 60 Nd 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 61 Pm 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 62 Sm 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 63 Eu 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 64 Gd 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 65 Tb 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 66 Dy 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 67 Ho 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 68 Er 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 69 Tm 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 70 Yb 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 71 Lu 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 72 Hf 4sp3d 3s2p2d ---
|
|
# 73 Ta 4sp3d 3s2p2d ---
|
|
# 74 W 4sp3d 3s2p2d ---
|
|
# 75 Re 4sp3d 3s2p2d ---
|
|
# 76 Os 4sp3d 3s2p2d ---
|
|
# 77 Ir 4sp3d 3s2p2d ---
|
|
# 78 Pt 4sp3d 3s2p2d ---
|
|
# 79 Au 4sp3d 3s2p2d ---
|
|
# 80 Hg 4sp3d 2s2p2d ---
|
|
# 81 Tl 4sp3d 2s2p2d ---
|
|
# 82 Pb 4sp3d 2s2p2d ---
|
|
# 83 Bi 4sp3d 2s2p2d ---
|
|
# 84 Po 3s3p 1s1p+ 2s2p+ 1d
|
|
# 85 At 3s3p 1s1p+ 2s2p+ 1d
|
|
# 86 Rn 3s3p 1s1p+ 2s2p+ 1d
|
|
#
|
|
######################################################
|
|
H (3s) min-scan min-scan-q1
|
|
1
|
|
1 0 0 3 1
|
|
7.2025257000 3.583066E-02
|
|
1.3161676800 2.096946E-01
|
|
0.2372782900 8.463230E-01
|
|
|
|
H (3s) sv-scan sv-scan-q1
|
|
1
|
|
1 0 0 3 2
|
|
7.2025257000 3.583066E-02 5.515292E-04
|
|
1.3161676800 2.096946E-01 -1.240193E+00
|
|
0.2372782900 8.463230E-01 9.449709E-01
|
|
|
|
He (3s) min-scan min-scan-q2
|
|
1
|
|
1 0 0 3 1
|
|
8.0274084200 1.305359E-01
|
|
1.5024212300 4.519185E-01
|
|
0.3191441900 5.719656E-01
|
|
|
|
He (3s) sv-scan sv-scan-q2
|
|
2
|
|
1 0 0 3 2
|
|
8.0274084200 1.305359E-01 -1.356093E-01
|
|
1.5024212300 4.519185E-01 -1.086971E+00
|
|
0.3191441900 5.719656E-01 1.180989E+00
|
|
2 1 1 1 1
|
|
1.00000000 1.0000000
|
|
|
|
Li (3s) min-scan min-scan-q1
|
|
2
|
|
1 0 0 3 1
|
|
0.7197284700 -1.271702E-01
|
|
0.0600221300 6.811137E-01
|
|
0.0228214600 3.935345E-01
|
|
2 1 1 2 1
|
|
0.4500000000 0.3710000000
|
|
0.1000000000 1.0000000000
|
|
|
|
Li (3s) sv-scan sv-scan-q1
|
|
2
|
|
1 0 0 3 2
|
|
0.7197284700 -1.271702E-01 1.262840E-01
|
|
0.0600221300 6.811137E-01 -1.849773E+00
|
|
0.0228214600 3.935345E-01 1.861771E+00
|
|
2 1 1 2 1
|
|
0.4500000000 0.3710000000
|
|
0.1000000000 1.0000000000
|
|
|
|
Be (3s) min-scan min-scan-q2
|
|
1
|
|
1 0 0 3 1
|
|
1.5229634000 -1.511183E-01
|
|
0.1639415700 5.969753E-01
|
|
0.0566034400 4.999406E-01
|
|
|
|
Be (3s) sv-scan sv-scan-q2
|
|
1
|
|
1 0 0 3 2
|
|
1.5229634000 -1.511183E-01 1.788160E-01
|
|
0.1639415700 5.969753E-01 -1.780683E+00
|
|
0.0566034400 4.999406E-01 1.705232E+00
|
|
|
|
B (3s3p) min-scan min-scan-q3
|
|
2
|
|
1 0 0 3 1
|
|
2.8268766100 -1.433982E-01
|
|
0.2908815000 6.112876E-01
|
|
0.0950800900 4.867844E-01
|
|
1 1 1 3 1
|
|
2.0104963000 1.378338E-01
|
|
0.4359350400 4.842462E-01
|
|
0.1048957200 5.854476E-01
|
|
|
|
B (3s3p) sv-scan sv-scan-q3
|
|
3
|
|
1 0 0 3 2
|
|
2.8268766100 -1.433982E-01 1.663862E-01
|
|
0.2908815000 6.112876E-01 -1.689078E+00
|
|
0.0950800900 4.867844E-01 1.633464E+00
|
|
1 1 1 3 2
|
|
2.0104963000 1.378338E-01 -1.381508E-01
|
|
0.4359350400 4.842462E-01 -9.524707E-01
|
|
0.1048957200 5.854476E-01 1.034537E+00
|
|
3 2 2 1 1
|
|
0.500000000 1.000000000
|
|
|
|
C (3s3p) min-scan min-scan-q4
|
|
2
|
|
1 0 0 3 1
|
|
4.3732388500 -1.462326E-01
|
|
0.4572373600 6.134435E-01
|
|
0.1450031600 4.885169E-01
|
|
1 1 1 3 1
|
|
3.1461262300 1.504309E-01
|
|
0.7047965500 4.890575E-01
|
|
0.1647181500 5.766257E-01
|
|
|
|
C (3s3p) sv-scan sv-scan-q4
|
|
3
|
|
1 0 0 3 2
|
|
4.3732388500 -1.462326E-01 1.701838E-01
|
|
0.4572373600 6.134435E-01 -1.654564E+00
|
|
0.1450031600 4.885169E-01 1.597529E+00
|
|
1 1 1 3 2
|
|
3.1461262300 1.504309E-01 -1.598224E-01
|
|
0.7047965500 4.890575E-01 -9.112835E-01
|
|
0.1647181500 5.766257E-01 1.021865E+00
|
|
3 2 2 1 1
|
|
0.800000000 1.000000000
|
|
|
|
N (3s3p) min-scan min-scan-q5
|
|
2
|
|
1 0 0 3 1
|
|
6.2770321100 -1.463820E-01
|
|
0.6582966100 6.121496E-01
|
|
0.2047529400 4.916395E-01
|
|
1 1 1 3 1
|
|
4.4977376700 1.607594E-01
|
|
1.0244020700 4.946740E-01
|
|
0.2355803700 5.665687E-01
|
|
|
|
N (3s3p) sv-scan sv-scan-q5
|
|
3
|
|
1 0 0 3 2
|
|
6.2770321100 -1.463820E-01 1.713916E-01
|
|
0.6582966100 6.121496E-01 -1.632809E+00
|
|
0.2047529400 4.916395E-01 1.574508E+00
|
|
1 1 1 3 2
|
|
4.4977376700 1.607594E-01 -1.703482E-01
|
|
1.0244020700 4.946740E-01 -8.860430E-01
|
|
0.2355803700 5.665687E-01 1.018597E+00
|
|
3 2 2 1 1
|
|
1.000000000 1.000000000
|
|
|
|
O (3s3p) min-scan min-scan-q6
|
|
2
|
|
1 0 0 3 1
|
|
8.4121601200 -1.475072E-01
|
|
0.8944282900 6.080836E-01
|
|
0.2743575900 4.976712E-01
|
|
1 1 1 3 1
|
|
6.1632466400 1.645497E-01
|
|
1.4098167800 4.978620E-01
|
|
0.3198044900 5.628938E-01
|
|
|
|
O (3s3p) sv-scan sv-scan-q6
|
|
3
|
|
1 0 0 3 2
|
|
8.4121601200 -1.475072E-01 1.750173E-01
|
|
0.8944282900 6.080836E-01 -1.621555E+00
|
|
0.2743575900 4.976712E-01 1.558021E+00
|
|
1 1 1 3 2
|
|
6.1632466400 1.645497E-01 -1.725933E-01
|
|
1.4098167800 4.978620E-01 -8.746956E-01
|
|
0.3198044900 5.628938E-01 1.014920E+00
|
|
3 2 2 1 1
|
|
1.200000000 1.000000000
|
|
|
|
F (3s3p) min-scan min-scan-q7
|
|
2
|
|
1 0 0 3 1
|
|
10.9249479300 -1.467143E-01
|
|
1.1685085400 6.031752E-01
|
|
0.3532569200 5.038300E-01
|
|
1 1 1 3 1
|
|
7.9627590100 1.703652E-01
|
|
1.8393314200 5.001426E-01
|
|
0.4140935600 5.576381E-01
|
|
|
|
F (3s3p) sv-scan sv-scan-q7
|
|
3
|
|
1 0 0 3 2
|
|
10.9249479300 -1.467143E-01 1.757868E-01
|
|
1.1685085400 6.031752E-01 -1.607774E+00
|
|
0.3532569200 5.038300E-01 1.540418E+00
|
|
1 1 1 3 2
|
|
7.9627590100 1.703652E-01 -1.754386E-01
|
|
1.8393314200 5.001426E-01 -8.639025E-01
|
|
0.4140935600 5.576381E-01 1.014489E+00
|
|
3 2 2 1 1
|
|
1.400000000 1.000000000
|
|
|
|
Ne (3s3p) min-scan min-scan-q8
|
|
2
|
|
1 0 0 3 1
|
|
13.8975237900 -1.459850E-01
|
|
1.4764608100 6.001347E-01
|
|
0.4401361100 5.076537E-01
|
|
1 1 1 3 1
|
|
10.1516615300 1.737326E-01
|
|
2.3483093000 5.006177E-01
|
|
0.5235892300 5.565001E-01
|
|
|
|
Ne (3s3p) sv-scan sv-scan-q8
|
|
3
|
|
1 0 0 3 2
|
|
13.8975237900 -1.459850E-01 1.747989E-01
|
|
1.4764608100 6.001347E-01 -1.592184E+00
|
|
0.4401361100 5.076537E-01 1.523837E+00
|
|
1 1 1 3 2
|
|
10.1516615300 1.737326E-01 -1.768257E-01
|
|
2.3483093000 5.006177E-01 -8.570031E-01
|
|
0.5235892300 5.565001E-01 1.011498E+00
|
|
3 2 2 1 1
|
|
1.880000000 1.000000000
|
|
|
|
Na (5s3p) min-scan min-scan-q9
|
|
3
|
|
1 0 0 5 2
|
|
15.9285999800 1.567274E-01 2.712246E-02
|
|
2.0891983900 -4.897084E-01 -1.035528E-01
|
|
0.3452165200 -1.244321E-01 -8.429839E-02
|
|
0.8093583900 -5.008676E-01 -1.329400E-01
|
|
0.0420255800 -1.697454E-03 1.055292E+00
|
|
1 1 1 3 1
|
|
12.9138994000 1.798159E-01
|
|
3.1319415500 5.023053E-01
|
|
0.7625497400 5.344313E-01
|
|
3 1 1 1 1
|
|
0.0520000000 1.0000000
|
|
|
|
Na (5s3p) sv-scan sv-scan-q9
|
|
3
|
|
1 0 0 5 3
|
|
15.9285999800 1.567274E-01 2.712246E-02 -6.846227E-02
|
|
2.0891983900 -4.897084E-01 -1.035528E-01 5.843351E-02
|
|
0.3452165200 -1.244321E-01 -8.429839E-02 -2.402629E+00
|
|
0.8093583900 -5.008676E-01 -1.329400E-01 1.807537E+00
|
|
0.0420255800 -1.697454E-03 1.055292E+00 6.287657E-01
|
|
1 1 1 3 1
|
|
12.9138994000 1.798159E-01
|
|
3.1319415500 5.023053E-01
|
|
0.7625497400 5.344313E-01
|
|
3 1 1 1 1
|
|
0.0520000000 1.0000000
|
|
|
|
Mg (6s3p) min-scan min-scan-q10
|
|
3
|
|
1 0 0 6 2
|
|
19.5529161100 1.698984E-01 3.744080E-02
|
|
2.5886270500 -4.978138E-01 -1.387211E-01
|
|
1.0280025500 -5.113477E-01 -1.838017E-01
|
|
0.4357240200 -1.039308E-01 -1.310959E-01
|
|
0.1284077900 -4.535805E-03 5.399471E-01
|
|
0.0476219900 1.106302E-03 6.194156E-01
|
|
1 1 1 3 1
|
|
16.6558629200 1.707714E-01
|
|
4.1666789600 5.021970E-01
|
|
1.0596252400 5.316646E-01
|
|
3 1 1 1 1
|
|
0.18914796195 1.0000000000
|
|
|
|
Mg (6s3p) sv-scan sv-scan-q10
|
|
3
|
|
1 0 0 6 3
|
|
19.5529161100 1.698984E-01 3.744080E-02 -4.203196E-02
|
|
2.5886270500 -4.978138E-01 -1.387211E-01 1.869328E-01
|
|
1.0280025500 -5.113477E-01 -1.838017E-01 9.036943E-02
|
|
0.4357240200 -1.039308E-01 -1.310959E-01 4.426019E-01
|
|
0.1284077900 -4.535805E-03 5.399471E-01 -2.345428E+00
|
|
0.0476219900 1.106302E-03 6.194156E-01 1.924861E+00
|
|
1 1 1 3 2
|
|
16.6558629200 1.707714E-01 -1.781518E-01
|
|
4.1666789600 5.021970E-01 -8.995942E-01
|
|
1.0596252400 5.316646E-01 1.075483E+00
|
|
3 1 1 1 1
|
|
0.18914796195 1.0000000000
|
|
|
|
Al (3s3p) min-scan min-scan-q3
|
|
3
|
|
1 0 0 3 1
|
|
1.0027047500 -2.263566E-01
|
|
0.1686142700 6.814025E-01
|
|
0.0622812300 4.584368E-01
|
|
1 1 1 3 1
|
|
0.2951069200 1.050391E-01
|
|
0.1686142700 4.624095E-01
|
|
0.0531483100 5.451328E-01
|
|
3 2 2 1 1
|
|
0.30000000000 1.0000000000
|
|
|
|
Al (3s3p) sv-scan sv-scan-q3
|
|
3
|
|
1 0 0 3 2
|
|
1.0027047500 -2.263566E-01 2.854823E-01
|
|
0.1686142700 6.814025E-01 -2.013361E+00
|
|
0.0622812300 4.584368E-01 1.866859E+00
|
|
1 1 1 3 2
|
|
0.2951069200 1.050391E-01 7.968294E-02
|
|
0.1686142700 4.624095E-01 -1.311366E+00
|
|
0.0531483100 5.451328E-01 1.276279E+00
|
|
3 2 2 1 1
|
|
0.30000000000 1.0000000000
|
|
|
|
Si (3s3p) min-scan min-scan-q4
|
|
3
|
|
1 0 0 3 1
|
|
1.2765621000 -2.656411E-01
|
|
0.2458382600 6.714844E-01
|
|
0.0905859400 4.926843E-01
|
|
1 1 1 3 1
|
|
0.3169746500 4.117179E-01
|
|
0.1226213000 4.701200E-01
|
|
0.0500768000 2.417599E-01
|
|
3 2 2 1 1
|
|
0.35000000000 1.0000000000
|
|
|
|
Si (3s3p) sv-scan sv-scan-q4
|
|
3
|
|
1 0 0 3 2
|
|
1.2765621000 -2.656411E-01 3.585324E-01
|
|
0.2458382600 6.714844E-01 -2.103457E+00
|
|
0.0905859400 4.926843E-01 1.881063E+00
|
|
1 1 1 3 2
|
|
0.3169746500 4.117179E-01 -4.836048E-01
|
|
0.1226213000 4.701200E-01 -5.932817E-01
|
|
0.0500768000 2.417599E-01 1.290669E+00
|
|
3 2 2 1 1
|
|
0.35000000000 1.0000000000
|
|
|
|
P (3s3p) min-scan min-scan-q5
|
|
3
|
|
1 0 0 3 1
|
|
1.5615999400 -2.944546E-01
|
|
0.3314701700 6.764635E-01
|
|
0.1208495900 5.082433E-01
|
|
1 1 1 3 1
|
|
0.4024574300 -4.707941E-01
|
|
0.1437132300 -4.960192E-01
|
|
0.0540251600 -1.579919E-01
|
|
3 2 2 1 1
|
|
0.45000000000 1.0000000000
|
|
|
|
P (3s3p) sv-scan sv-scan-q5
|
|
3
|
|
1 0 0 3 2
|
|
1.5615999400 -2.944546E-01 -3.564568E-01
|
|
0.3314701700 6.764635E-01 2.111984E+00
|
|
0.1208495900 5.082433E-01 -1.858496E+00
|
|
1 1 1 3 2
|
|
0.4024574300 -4.707941E-01 5.467368E-01
|
|
0.1437132300 -4.960192E-01 3.184658E-01
|
|
0.0540251600 -1.579919E-01 -1.146414E+00
|
|
3 2 2 1 1
|
|
0.45000000000 1.0000000000
|
|
|
|
S (3s3p) min-scan min-scan-q6
|
|
3
|
|
1 0 0 3 1
|
|
1.8845610000 -3.090208E-01
|
|
0.4271357600 6.794911E-01
|
|
0.1539380000 5.185059E-01
|
|
1 1 1 3 1
|
|
0.5154730200 -4.892551E-01
|
|
0.1813368900 -4.936509E-01
|
|
0.0662307700 -1.421753E-01
|
|
3 2 2 1 1
|
|
0.55000000000 1.0000000000
|
|
|
|
S (3s3p) sv-scan sv-scan-q6
|
|
3
|
|
1 0 0 3 2
|
|
1.8845610000 -3.090208E-01 -3.875895E-01
|
|
0.4271357600 6.794911E-01 2.135734E+00
|
|
0.1539380000 5.185059E-01 -1.848549E+00
|
|
1 1 1 3 2
|
|
0.5154730200 -4.892551E-01 5.482611E-01
|
|
0.1813368900 -4.936509E-01 2.671018E-01
|
|
0.0662307700 -1.421753E-01 -1.119123E+00
|
|
3 2 2 1 1
|
|
0.55000000000 1.0000000000
|
|
|
|
Cl (3s3p) min-scan min-scan-q7
|
|
3
|
|
1 0 0 3 1
|
|
2.2369881100 -3.236866E-01
|
|
0.5322619100 6.831393E-01
|
|
0.1896260900 5.269019E-01
|
|
1 1 1 3 1
|
|
0.6380316100 -5.032539E-01
|
|
0.2231885400 -4.863650E-01
|
|
0.0810112400 -1.352427E-01
|
|
3 2 2 1 1
|
|
0.65000000000 1.0000000000
|
|
|
|
Cl (3s3p) sv-scan sv-scan-q7
|
|
3
|
|
1 0 0 3 2
|
|
2.2369881100 -3.236866E-01 4.776749E-01
|
|
0.5322619100 6.831393E-01 -2.203090E+00
|
|
0.1896260900 5.269019E-01 1.859511E+00
|
|
1 1 1 3 2
|
|
0.6380316100 -5.032539E-01 5.462853E-01
|
|
0.2231885400 -4.863650E-01 2.499187E-01
|
|
0.0810112400 -1.352427E-01 -1.112699E+00
|
|
3 2 2 1 1
|
|
0.65000000000 1.0000000000
|
|
|
|
Ar (3s3p) min-scan min-scan-q8
|
|
3
|
|
1 0 0 3 1
|
|
2.6045423400 -3.356736E-01
|
|
0.6458533600 6.881124E-01
|
|
0.2275913100 5.325709E-01
|
|
1 1 1 3 1
|
|
0.7686973400 -5.158517E-01
|
|
0.2673378100 -4.797136E-01
|
|
0.0964575700 -1.290730E-01
|
|
3 2 2 1 1
|
|
0.69600000000 1.0000000000
|
|
|
|
Ar (3s3p) sv-scan sv-scan-q8
|
|
3
|
|
1 0 0 3 2
|
|
2.6045423400 -3.356736E-01 5.024384E-01
|
|
0.6458533600 6.881124E-01 -2.218153E+00
|
|
0.2275913100 5.325709E-01 1.848658E+00
|
|
1 1 1 3 2
|
|
0.7686973400 -5.158517E-01 5.457920E-01
|
|
0.2673378100 -4.797136E-01 2.319744E-01
|
|
0.0964575700 -1.290730E-01 -1.105318E+00
|
|
3 2 2 1 1
|
|
0.69600000000 1.0000000000
|
|
|
|
K (5s3p) min-scan min-scan-q9
|
|
2
|
|
1 0 0 5 3
|
|
4.6535062400 -7.309305E-01 -1.275897E-01 1.299993E+00
|
|
4.1622024000 1.048528E+00 2.036578E-01 -1.705686E+00
|
|
0.6656647200 -8.055474E-01 -2.492990E-01 2.341281E+00
|
|
0.2484954300 -3.849693E-01 -2.959179E-01 -2.418842E+00
|
|
0.0377189500 -5.373759E-04 1.135500E+00 6.470521E-01
|
|
1 1 1 3 1
|
|
0.9186555700 -5.584171E-01
|
|
0.3306821700 -4.658092E-01
|
|
0.1135372700 -8.316367E-02
|
|
|
|
K (5s3p) sv-scan sv-scan-q9
|
|
2
|
|
1 0 0 5 3
|
|
4.6535062400 -7.309305E-01 -1.275897E-01 1.299993E+00
|
|
4.1622024000 1.048528E+00 2.036578E-01 -1.705686E+00
|
|
0.6656647200 -8.055474E-01 -2.492990E-01 2.341281E+00
|
|
0.2484954300 -3.849693E-01 -2.959179E-01 -2.418842E+00
|
|
0.0377189500 -5.373759E-04 1.135500E+00 6.470521E-01
|
|
1 1 1 3 2
|
|
0.9186555700 -5.584171E-01 4.099028E-02
|
|
0.3306821700 -4.658092E-01 8.358260E-01
|
|
0.1135372700 -8.316367E-02 -1.392864E+00
|
|
|
|
Ca (6s3p) min-scan min-scan-q10
|
|
2
|
|
1 0 0 6 3
|
|
6.7102372500 -1.125526E-01 -1.956094E-02 3.801842E-03
|
|
4.0497749000 4.612549E-01 1.163085E-01 -1.088673E-01
|
|
0.8868137800 -6.998228E-01 -2.632627E-01 2.084147E-01
|
|
0.3776402700 -5.037951E-01 -3.150476E-01 9.548297E-01
|
|
0.0985584100 -2.209795E-02 1.460496E-01 -3.201187E+00
|
|
0.0443062800 3.060963E-03 9.919854E-01 2.382442E+00
|
|
1 1 1 3 1
|
|
6.4300598200 -3.553013E-02
|
|
1.1595173800 5.922552E-01
|
|
0.3804217900 5.067602E-01
|
|
|
|
Ca (6s3p) sv-scan sv-scan-q10
|
|
2
|
|
1 0 0 6 3
|
|
6.7102372500 -1.125526E-01 -1.956094E-02 3.801842E-03
|
|
4.0497749000 4.612549E-01 1.163085E-01 -1.088673E-01
|
|
0.8868137800 -6.998228E-01 -2.632627E-01 2.084147E-01
|
|
0.3776402700 -5.037951E-01 -3.150476E-01 9.548297E-01
|
|
0.0985584100 -2.209795E-02 1.460496E-01 -3.201187E+00
|
|
0.0443062800 3.060963E-03 9.919854E-01 2.382442E+00
|
|
1 1 1 3 2
|
|
6.4300598200 -3.553013E-02 4.292302E-02
|
|
1.1595173800 5.922552E-01 -1.287275E+00
|
|
0.3804217900 5.067602E-01 1.295735E+00
|
|
|
|
Sc (5spd) min-scan min-scan-q11
|
|
1
|
|
1 0 2 5 3 1 2
|
|
7.0217401400 4.784173E-02 1.353821E-02 7.649899E-02 1.165609E-01 -5.243845E-02 3.501299E-02
|
|
3.0967430200 4.091247E-01 1.183845E-01 -7.772819E-01 -1.522655E-01 -2.123310E-01 1.405818E-01
|
|
1.0760457600 -8.905111E-01 -3.569554E-01 2.629697E+00 -6.492521E-01 -3.701055E-01 2.753219E-01
|
|
0.3645325800 -4.441605E-01 -2.969274E-01 -2.430310E+00 -3.604259E-01 -4.709796E-01 1.700711E-01
|
|
0.0625161700 5.376139E-03 1.149773E+00 7.385342E-01 -9.269904E-03 -3.269552E-01 -9.367478E-01
|
|
|
|
Sc (5spd) sv-scan sv-scan-q11
|
|
2
|
|
1 0 2 5 3 2 2
|
|
7.0217401400 4.784173E-02 1.353821E-02 7.649899E-02 1.165609E-01 -8.046480E-02 -5.243845E-02 3.501299E-02
|
|
3.0967430200 4.091247E-01 1.183845E-01 -7.772819E-01 -1.522655E-01 8.522704E-02 -2.123310E-01 1.405818E-01
|
|
1.0760457600 -8.905111E-01 -3.569554E-01 2.629697E+00 -6.492521E-01 9.947681E-01 -3.701055E-01 2.753219E-01
|
|
0.3645325800 -4.441605E-01 -2.969274E-01 -2.430310E+00 -3.604259E-01 -1.058465E+00 -4.709796E-01 1.700711E-01
|
|
0.0625161700 5.376139E-03 1.149773E+00 7.385342E-01 -9.269904E-03 -3.568913E-01 -3.269552E-01 -9.367478E-01
|
|
3 1 1 1 1
|
|
0.089748 1.000000
|
|
|
|
Ti (5spd) min-scan min-scan-q12
|
|
1
|
|
1 0 2 5 3 1 2
|
|
6.7990346100 1.101709E-01 2.985374E-02 3.782689E-02 1.401714E-01 -8.445090E-02 5.174573E-02
|
|
3.0969351700 3.356807E-01 1.039686E-01 -6.806200E-01 -2.186671E-01 -2.318032E-01 1.420123E-01
|
|
1.1087612800 -9.836086E-01 -4.175887E-01 2.478373E+00 -6.727481E-01 -4.070594E-01 2.781743E-01
|
|
0.3621561100 -3.406435E-01 -2.391836E-01 -2.483044E+00 -2.975998E-01 -4.449508E-01 6.459100E-02
|
|
0.0710290900 7.752619E-03 1.152301E+00 8.687567E-01 5.538587E-05 -2.402383E-01 -9.412984E-01
|
|
|
|
Ti (5spd) sv-scan sv-scan-q12
|
|
2
|
|
1 0 2 5 3 2 2
|
|
6.7990346100 1.101709E-01 2.985374E-02 3.782689E-02 1.401714E-01 -1.037918E-01 -8.445090E-02 5.174573E-02
|
|
3.0969351700 3.356807E-01 1.039686E-01 -6.806200E-01 -2.186671E-01 1.809999E-01 -2.318032E-01 1.420123E-01
|
|
1.1087612800 -9.836086E-01 -4.175887E-01 2.478373E+00 -6.727481E-01 8.887471E-01 -4.070594E-01 2.781743E-01
|
|
0.3621561100 -3.406435E-01 -2.391836E-01 -2.483044E+00 -2.975998E-01 -1.107708E+00 -4.449508E-01 6.459100E-02
|
|
0.0710290900 7.752619E-03 1.152301E+00 8.687567E-01 5.538587E-05 -2.534845E-01 -2.402383E-01 -9.412984E-01
|
|
3 1 1 1 1
|
|
0.101561 1.000000
|
|
|
|
V (5spd) min-scan min-scan-q13
|
|
1
|
|
1 0 2 5 3 1 2
|
|
6.7678486000 1.743169E-01 4.361941E-02 9.592553E-03 1.507730E-01 -1.073130E-01 6.226972E-02
|
|
3.1260543300 2.334040E-01 7.546936E-02 -5.621589E-01 -2.879183E-01 -2.572441E-01 1.496643E-01
|
|
1.1447971600 -1.018838E+00 -4.484195E-01 2.321522E+00 -6.682015E-01 -4.227818E-01 2.740794E-01
|
|
0.3675268300 -2.673438E-01 -1.773614E-01 -2.499629E+00 -2.494179E-01 -4.177479E-01 -2.692993E-02
|
|
0.0770374300 7.124704E-03 1.139407E+00 9.534486E-01 4.666975E-03 -1.851074E-01 -9.256283E-01
|
|
|
|
V (5spd) sv-scan sv-scan-q13
|
|
2
|
|
1 0 2 5 3 2 2
|
|
6.7678486000 1.743169E-01 4.361941E-02 9.592553E-03 1.507730E-01 -1.136698E-01 -1.073130E-01 6.226972E-02
|
|
3.1260543300 2.334040E-01 7.546936E-02 -5.621589E-01 -2.879183E-01 2.728022E-01 -2.572441E-01 1.496643E-01
|
|
1.1447971600 -1.018838E+00 -4.484195E-01 2.321522E+00 -6.682015E-01 7.723374E-01 -4.227818E-01 2.740794E-01
|
|
0.3675268300 -2.673438E-01 -1.773614E-01 -2.499629E+00 -2.494179E-01 -1.137745E+00 -4.177479E-01 -2.692993E-02
|
|
0.0770374300 7.124704E-03 1.139407E+00 9.534486E-01 4.666975E-03 -1.764803E-01 -1.851074E-01 -9.256283E-01
|
|
3 1 1 1 1
|
|
0.111248 1.000000
|
|
|
|
Cr (5spd) min-scan min-scan-q14
|
|
1
|
|
1 0 2 5 3 1 2
|
|
6.8693950400 -2.429614E-01 6.083239E-02 -4.295122E-04 -1.194008E-01 -1.691503E-01 6.300614E-02
|
|
2.7842249600 -1.376372E-01 4.553121E-02 -6.457930E-01 3.208481E-01 -2.658721E-01 5.960080E-02
|
|
1.1543575400 1.050698E+00 -4.792470E-01 2.450416E+00 6.399088E-01 -4.000612E-01 2.084796E-01
|
|
0.3776148200 1.969185E-01 -1.065278E-01 -2.626300E+00 2.138994E-01 -3.987118E-01 1.097320E-01
|
|
0.0813741300 -1.564654E-03 1.117003E+00 1.030191E+00 -5.912032E-03 -1.502727E-01 -9.998356E-01
|
|
|
|
Cr (5spd) sv-scan sv-scan-q14
|
|
2
|
|
1 0 2 5 3 2 2
|
|
6.8693950400 -2.429614E-01 6.083239E-02 -4.295122E-04 -1.194008E-01 -4.460393E-01 -1.691503E-01 6.300614E-02
|
|
2.7842249600 -1.376372E-01 4.553121E-02 -6.457930E-01 3.208481E-01 2.094575E+00 -2.658721E-01 5.960080E-02
|
|
1.1543575400 1.050698E+00 -4.792470E-01 2.450416E+00 6.399088E-01 -1.741662E+00 -4.000612E-01 2.084796E-01
|
|
0.3776148200 1.969185E-01 -1.065278E-01 -2.626300E+00 2.138994E-01 1.628793E-01 -3.987118E-01 1.097320E-01
|
|
0.0813741300 -1.564654E-03 1.117003E+00 1.030191E+00 -5.912032E-03 4.560603E-01 -1.502727E-01 -9.998356E-01
|
|
3 1 1 1 1
|
|
0.120675 1.000000
|
|
|
|
Mn (5spd) min-scan min-scan-q15
|
|
1
|
|
1 0 2 5 3 1 2
|
|
7.2717126100 -2.856250E-01 6.794794E-02 -8.955997E-03 1.038645E-01 -1.766755E-01 6.134014E-02
|
|
3.0983703000 -8.283184E-03 1.360780E-02 -5.180391E-01 -3.818243E-01 -2.951828E-01 5.127966E-02
|
|
1.2143281300 1.003492E+00 -4.715897E-01 2.239699E+00 -6.157849E-01 -4.132425E-01 2.243120E-01
|
|
0.3910112300 1.634547E-01 -5.985053E-02 -2.575775E+00 -1.799819E-01 -3.668231E-01 4.636282E-02
|
|
0.0859084800 -1.933412E-03 1.097798E+00 1.062777E+00 6.754876E-03 -1.225049E-01 -9.882230E-01
|
|
|
|
Mn (5spd) sv-scan sv-scan-q15
|
|
2
|
|
1 0 2 5 3 2 2
|
|
7.2717126100 -2.856250E-01 6.794794E-02 -8.955997E-03 1.038645E-01 4.526391E-02 -1.766755E-01 6.134014E-02
|
|
3.0983703000 -8.283184E-03 1.360780E-02 -5.180391E-01 -3.818243E-01 -1.627567E-01 -2.951828E-01 5.127966E-02
|
|
1.2143281300 1.003492E+00 -4.715897E-01 2.239699E+00 -6.157849E-01 6.598481E-01 -4.132425E-01 2.243120E-01
|
|
0.3910112300 1.634547E-01 -5.985053E-02 -2.575775E+00 -1.799819E-01 -5.341035E-01 -3.668231E-01 4.636282E-02
|
|
0.0859084800 -1.933412E-03 1.097798E+00 1.062777E+00 6.754876E-03 -7.592494E-01 -1.225049E-01 -9.882230E-01
|
|
3 1 1 1 1
|
|
0.127650 1.000000
|
|
|
|
Fe (5spd) min-scan min-scan-q16
|
|
1
|
|
1 0 2 5 3 1 2
|
|
7.4903936500 -3.447590E-01 7.958504E-02 -2.543119E-02 -7.327782E-02 -1.918503E-01 6.395341E-02
|
|
3.2491615700 1.448337E-01 -2.280631E-02 -4.207193E-01 4.341204E-01 -3.181770E-01 4.065381E-02
|
|
1.2464809000 9.465219E-01 -4.653638E-01 2.088084E+00 5.810665E-01 -4.150786E-01 2.494296E-01
|
|
0.3987126100 1.290162E-01 -6.776868E-03 -2.554700E+00 1.474790E-01 -3.387750E-01 -2.693477E-02
|
|
0.0893187900 -1.582016E-03 1.074808E+00 1.103208E+00 -6.752271E-03 -1.008013E-01 -9.676829E-01
|
|
|
|
Fe (5spd) sv-scan sv-scan-q16
|
|
1
|
|
1 0 2 5 3 2 2
|
|
7.4903936500 -3.447590E-01 7.958504E-02 -2.543119E-02 -7.327782E-02 -4.160029E-01 -1.918503E-01 6.395341E-02
|
|
3.2491615700 1.448337E-01 -2.280631E-02 -4.207193E-01 4.341204E-01 2.194293E+00 -3.181770E-01 4.065381E-02
|
|
1.2464809000 9.465219E-01 -4.653638E-01 2.088084E+00 5.810665E-01 -2.220639E+00 -4.150786E-01 2.494296E-01
|
|
0.3987126100 1.290162E-01 -6.776868E-03 -2.554700E+00 1.474790E-01 8.128659E-01 -3.387750E-01 -2.693477E-02
|
|
0.0893187900 -1.582016E-03 1.074808E+00 1.103208E+00 -6.752271E-03 -1.526421E-01 -1.008013E-01 -9.676829E-01
|
|
3 1 1 1 1
|
|
0.134915 1.000000
|
|
|
|
Co (5spd) min-scan min-scan-q17
|
|
1
|
|
1 0 2 5 3 1 2
|
|
7.3895085200 4.095022E-01 -8.699556E-02 3.502573E-02 -1.978367E-02 -2.322858E-01 7.049383E-02
|
|
3.0665415400 -3.744181E-01 8.675706E-02 2.892425E-01 4.914872E-01 -3.482802E-01 3.229118E-02
|
|
1.1884286000 -8.342197E-01 4.500174E-01 -1.908250E+00 5.235424E-01 -3.938729E-01 2.758711E-01
|
|
0.3869544600 -7.978544E-02 -8.487832E-02 2.567605E+00 1.034418E-01 -3.024452E-01 -1.209692E-01
|
|
0.0896454500 -1.853718E-04 -1.032061E+00 -1.181829E+00 -4.875762E-03 -7.757496E-02 -9.352323E-01
|
|
|
|
Co (5spd) sv-scan sv-scan-q17
|
|
2
|
|
1 0 2 5 3 2 2
|
|
7.3895085200 4.095022E-01 -8.699556E-02 3.502573E-02 -1.978367E-02 2.022230E-01 -2.322858E-01 7.049383E-02
|
|
3.0665415400 -3.744181E-01 8.675706E-02 2.892425E-01 4.914872E-01 -1.042780E+00 -3.482802E-01 3.229118E-02
|
|
1.1884286000 -8.342197E-01 4.500174E-01 -1.908250E+00 5.235424E-01 1.938527E+00 -3.938729E-01 2.758711E-01
|
|
0.3869544600 -7.978544E-02 -8.487832E-02 2.567605E+00 1.034418E-01 -1.936240E+00 -3.024452E-01 -1.209692E-01
|
|
0.0896454500 -1.853718E-04 -1.032061E+00 -1.181829E+00 -4.875762E-03 8.525137E-01 -7.757496E-02 -9.352323E-01
|
|
3 1 1 1 1
|
|
0.141308 1.000000
|
|
|
|
Ni (5spd) min-scan min-scan-q18
|
|
1
|
|
1 0 2 5 3 1 2
|
|
9.0433026000 3.485807E-01 6.903569E-02 -1.175639E-03 1.146140E-01 -1.588738E-01 4.805315E-02
|
|
4.3084168700 -1.131967E-01 -8.417986E-03 -4.137147E-01 -4.497181E-01 -3.370427E-01 3.688816E-02
|
|
1.5720320700 -9.585250E-01 -4.416257E-01 2.026819E+00 -5.948446E-01 -4.305328E-01 2.080855E-01
|
|
0.4914996600 -1.541942E-01 -4.168262E-02 -2.449998E+00 -1.561034E-01 -3.322621E-01 2.825818E-02
|
|
0.1053685100 4.198406E-03 1.083600E+00 1.032918E+00 7.137659E-03 -9.635297E-02 -9.910801E-01
|
|
|
|
Ni (5spd) sv-scan sv-scan-q18
|
|
2
|
|
1 0 2 5 3 2 2
|
|
9.0433026000 3.485807E-01 6.903569E-02 -1.175639E-03 1.146140E-01 4.740709E-01 -1.588738E-01 4.805315E-02
|
|
4.3084168700 -1.131967E-01 -8.417986E-03 -4.137147E-01 -4.497181E-01 -1.953889E+00 -3.370427E-01 3.688816E-02
|
|
1.5720320700 -9.585250E-01 -4.416257E-01 2.026819E+00 -5.948446E-01 1.502613E+00 -4.305328E-01 2.080855E-01
|
|
0.4914996600 -1.541942E-01 -4.168262E-02 -2.449998E+00 -1.561034E-01 -4.408216E-02 -3.322621E-01 2.825818E-02
|
|
0.1053685100 4.198406E-03 1.083600E+00 1.032918E+00 7.137659E-03 -3.541118E-01 -9.635297E-02 -9.910801E-01
|
|
3 1 1 1 1
|
|
0.146588 1.000000
|
|
|
|
Cu (5spd) min-scan min-scan-q19
|
|
1
|
|
1 0 2 5 3 1 2
|
|
9.4948336400 3.700497E-01 6.708620E-02 9.535431E-03 -1.323000E-01 -1.486931E-01 4.342634E-02
|
|
4.6588787500 -1.451934E-01 -1.268816E-02 -4.023295E-01 4.730391E-01 -3.489097E-01 3.442137E-02
|
|
1.6880211300 -9.522827E-01 -4.335534E-01 1.994625E+00 5.906468E-01 -4.316074E-01 1.947877E-01
|
|
0.5263084600 -1.496919E-01 -3.949027E-02 -2.428479E+00 1.510350E-01 -3.267658E-01 4.269264E-02
|
|
0.1119245600 4.229304E-03 1.081279E+00 1.024145E+00 -7.090785E-03 -9.219872E-02 -9.975807E-01
|
|
|
|
Cu (5spd) sv-scan sv-scan-q19
|
|
2
|
|
1 0 2 5 3 2 2
|
|
9.4948336400 3.700497E-01 6.708620E-02 9.535431E-03 -1.323000E-01 -4.715599E-01 -1.486931E-01 4.342634E-02
|
|
4.6588787500 -1.451934E-01 -1.268816E-02 -4.023295E-01 4.730391E-01 1.844384E+00 -3.489097E-01 3.442137E-02
|
|
1.6880211300 -9.522827E-01 -4.335534E-01 1.994625E+00 5.906468E-01 -1.306952E+00 -4.316074E-01 1.947877E-01
|
|
0.5263084600 -1.496919E-01 -3.949027E-02 -2.428479E+00 1.510350E-01 -1.332053E-01 -3.267658E-01 4.269264E-02
|
|
0.1119245600 4.229304E-03 1.081279E+00 1.024145E+00 -7.090785E-03 4.645716E-01 -9.219872E-02 -9.975807E-01
|
|
3 1 1 1 1
|
|
0.155065 1.000000
|
|
|
|
Zn (5spd) min-scan min-scan-q20
|
|
1
|
|
1 0 2 5 3 1 2
|
|
8.8439254500 4.779869E-01 9.004689E-02 -1.365378E-01 1.051639E-02 -2.451426E-01 7.378186E-02
|
|
3.8208886500 -5.385383E-01 -1.132657E-01 7.801351E-01 -5.255426E-01 -3.716534E-01 4.015171E-03
|
|
1.4382806400 -7.494995E-01 -4.185577E-01 -2.282641E+00 -5.031827E-01 -3.902755E-01 3.397395E-01
|
|
0.4624525500 -7.158250E-02 1.119510E-01 2.695578E+00 -8.108315E-02 -2.720934E-01 -2.542742E-01
|
|
0.1051905800 1.987079E-03 1.012942E+00 -1.208703E+00 3.381260E-03 -6.250887E-02 -8.786238E-01
|
|
|
|
Zn (5spd) sv-scan sv-scan-q20
|
|
2
|
|
1 0 2 5 3 2 2
|
|
8.8439254500 4.779869E-01 9.004689E-02 -1.365378E-01 1.051639E-02 2.331304E-01 -2.451426E-01 7.378186E-02
|
|
3.8208886500 -5.385383E-01 -1.132657E-01 7.801351E-01 -5.255426E-01 -1.907002E+00 -3.716534E-01 4.015171E-03
|
|
1.4382806400 -7.494995E-01 -4.185577E-01 -2.282641E+00 -5.031827E-01 2.268566E+00 -3.902755E-01 3.397395E-01
|
|
0.4624525500 -7.158250E-02 1.119510E-01 2.695578E+00 -8.108315E-02 -1.009999E+00 -2.720934E-01 -2.542742E-01
|
|
0.1051905800 1.987079E-03 1.012942E+00 -1.208703E+00 3.381260E-03 2.642280E-01 -6.250887E-02 -8.786238E-01
|
|
3 1 1 1 1
|
|
0.162455 1.000000
|
|
|
|
Ga (5spd) min-scan min-scan-q13
|
|
1
|
|
1 0 2 5 2 2 1
|
|
6.7733065500 9.732982E-04 4.346058E-02 1.113547E-03 -3.502301E-01 4.077540E-02
|
|
2.9040225400 1.952924E-02 -2.002569E-01 -1.184598E-02 -4.259623E-01 -6.859838E-02
|
|
1.0544715100 -3.903429E-01 1.038768E+00 -5.762386E-02 -3.408525E-01 3.317056E-01
|
|
0.3450975000 5.273640E-01 -2.320558E+00 3.011267E-01 -1.433489E-01 -2.619152E-01
|
|
0.0913386700 7.427831E-01 1.479465E+00 8.125580E-01 -7.620161E-03 -8.835761E-01
|
|
|
|
Ga (5spd) sv-scan sv-scan-q13
|
|
1
|
|
1 0 2 5 2 2 2
|
|
6.7733065500 9.732982E-04 4.346058E-02 1.113547E-03 1.746760E-02 -3.502301E-01 4.077540E-02
|
|
2.9040225400 1.952924E-02 -2.002569E-01 -1.184598E-02 -5.661214E-02 -4.259623E-01 -6.859838E-02
|
|
1.0544715100 -3.903429E-01 1.038768E+00 -5.762386E-02 3.176726E-01 -3.408525E-01 3.317056E-01
|
|
0.3450975000 5.273640E-01 -2.320558E+00 3.011267E-01 -1.456150E+00 -1.433489E-01 -2.619152E-01
|
|
0.0913386700 7.427831E-01 1.479465E+00 8.125580E-01 1.007116E+00 -7.620161E-03 -8.835761E-01
|
|
|
|
Ge (3s3p) min-scan min-scan-q4
|
|
3
|
|
1 0 0 3 1
|
|
1.1831758800 -3.696581E-01
|
|
0.3297092500 6.005472E-01
|
|
0.1104181400 6.416862E-01
|
|
1 1 1 3 1
|
|
1.9568779500 -4.014106E-02
|
|
0.2852629500 5.253274E-01
|
|
0.0805717400 5.935119E-01
|
|
3 2 2 1 1
|
|
0.246000000 1.000000000
|
|
|
|
Ge (3s3p) sv-scan sv-scan-q4
|
|
3
|
|
1 0 0 3 2
|
|
1.1831758800 -3.696581E-01 6.484497E-01
|
|
0.3297092500 6.005472E-01 -2.312289E+00
|
|
0.1104181400 6.416862E-01 1.768260E+00
|
|
1 1 1 3 2
|
|
1.9568779500 -4.014106E-02 6.138761E-02
|
|
0.2852629500 5.253274E-01 -1.205209E+00
|
|
0.0805717400 5.935119E-01 1.143762E+00
|
|
3 2 2 1 1
|
|
0.246000000 1.000000000
|
|
|
|
As (3s3p) min-scan min-scan-q5
|
|
3
|
|
1 0 0 3 1
|
|
1.3107923500 -3.664412E-01
|
|
0.3631982100 6.632550E-01
|
|
0.1279941200 5.815482E-01
|
|
1 1 1 3 1
|
|
2.1317547400 -4.209064E-02
|
|
0.3412793200 5.503431E-01
|
|
0.1003127500 5.649536E-01
|
|
3 2 2 1 1
|
|
0.293000000 1.000000000
|
|
|
|
As (3s3p) sv-scan sv-scan-q5
|
|
3
|
|
1 0 0 3 2
|
|
1.3107923500 -3.664412E-01 -4.635508E-01
|
|
0.3631982100 6.632550E-01 2.231552E+00
|
|
0.1279941200 5.815482E-01 -1.814462E+00
|
|
1 1 1 3 2
|
|
2.1317547400 -4.209064E-02 5.703537E-02
|
|
0.3412793200 5.503431E-01 -1.223091E+00
|
|
0.1003127500 5.649536E-01 1.185236E+00
|
|
3 2 2 1 1
|
|
0.293000000 1.000000000
|
|
|
|
Se (3s3p) min-scan min-scan-q6
|
|
3
|
|
1 0 0 3 1
|
|
1.3831533000 -4.290800E-01
|
|
0.4562776400 6.807831E-01
|
|
0.1566917200 6.196355E-01
|
|
1 1 1 3 1
|
|
2.4718174100 -6.217375E-02
|
|
0.4056254900 5.673452E-01
|
|
0.1219157500 5.505164E-01
|
|
3 2 2 1 1
|
|
0.338000000 1.000000000
|
|
|
|
Se (3s3p) sv-scan sv-scan-q6
|
|
3
|
|
1 0 0 3 2
|
|
1.3831533000 -4.290800E-01 7.747820E-01
|
|
0.4562776400 6.807831E-01 -2.529736E+00
|
|
0.1566917200 6.196355E-01 1.862386E+00
|
|
1 1 1 3 2
|
|
2.4718174100 -6.217375E-02 8.836682E-02
|
|
0.4056254900 5.673452E-01 -1.251931E+00
|
|
0.1219157500 5.505164E-01 1.213073E+00
|
|
3 2 2 1 1
|
|
0.338000000 1.000000000
|
|
|
|
Br (3s3p) min-scan min-scan-q7
|
|
3
|
|
1 0 0 3 1
|
|
1.5715836200 -4.299258E-01
|
|
0.4998550700 7.128230E-01
|
|
0.1770292100 5.842260E-01
|
|
1 1 1 3 1
|
|
2.7018970200 -7.156362E-02
|
|
0.4704831400 5.831924E-01
|
|
0.1437187800 5.361698E-01
|
|
3 2 2 1 1
|
|
0.389000000 1.000000000
|
|
|
|
Br (3s3p) sv-scan sv-scan-q7
|
|
3
|
|
1 0 0 3 2
|
|
1.5715836200 -4.299258E-01 7.282070E-01
|
|
0.4998550700 7.128230E-01 -2.524708E+00
|
|
0.1770292100 5.842260E-01 1.915822E+00
|
|
1 1 1 3 2
|
|
2.7018970200 -7.156362E-02 9.905070E-02
|
|
0.4704831400 5.831924E-01 -1.268157E+00
|
|
0.1437187800 5.361698E-01 1.234043E+00
|
|
3 2 2 1 1
|
|
0.389000000 1.000000000
|
|
|
|
Kr (3s3p) min-scan min-scan-q8
|
|
3
|
|
1 0 0 3 1
|
|
1.6562205900 -4.839917E-01
|
|
0.6002984500 7.392967E-01
|
|
0.2070769200 6.098649E-01
|
|
1 1 1 3 1
|
|
2.9531416600 -7.967622E-02
|
|
0.5403837300 5.951187E-01
|
|
0.1668826400 5.261881E-01
|
|
3 2 2 1 1
|
|
0.443000000 1.000000000
|
|
|
|
Kr (3s3p) sv-scan sv-scan-q8
|
|
3
|
|
1 0 0 3 2
|
|
1.6562205900 -4.839917E-01 8.825574E-01
|
|
0.6002984500 7.392967E-01 -2.677465E+00
|
|
0.2070769200 6.098649E-01 1.905645E+00
|
|
1 1 1 3 2
|
|
2.9531416600 -7.967622E-02 1.091633E-01
|
|
0.5403837300 5.951187E-01 -1.281977E+00
|
|
0.1668826400 5.261881E-01 1.249138E+00
|
|
3 2 2 1 1
|
|
0.443000000 1.000000000
|
|
|
|
######################################################################################
|
|
# Elements Rb to Rn have not yet been updated #
|
|
######################################################################################
|
|
|
|
Rb (5s3p) min-scan min-scan-q9
|
|
2
|
|
1 0 0 5 3
|
|
6.4696748200 8.042014E-02 -2.248881E-02 1.125529E-01
|
|
2.5742313100 -4.749625E-01 1.480572E-01 -5.999574E-01
|
|
0.5091562900 9.059528E-01 -3.743971E-01 2.488445E+00
|
|
0.1901006100 3.318258E-01 -2.999849E-01 -2.701304E+00
|
|
0.0381832900 -2.859504E-03 1.183537E+00 8.758801E-01
|
|
1 1 1 3 1
|
|
1.7027443800 -1.403922E-01
|
|
0.6883067300 6.496106E-01
|
|
0.2160958100 5.324213E-01
|
|
|
|
Rb (5s3p) sv-scan sv-scan-q9
|
|
2
|
|
1 0 0 5 3
|
|
6.4696748200 8.042014E-02 -2.248881E-02 1.125529E-01
|
|
2.5742313100 -4.749625E-01 1.480572E-01 -5.999574E-01
|
|
0.5091562900 9.059528E-01 -3.743971E-01 2.488445E+00
|
|
0.1901006100 3.318258E-01 -2.999849E-01 -2.701304E+00
|
|
0.0381832900 -2.859504E-03 1.183537E+00 8.758801E-01
|
|
1 1 1 3 2
|
|
1.7027443800 -1.403922E-01 3.952379E-01
|
|
0.6883067300 6.496106E-01 -1.619608E+00
|
|
0.2160958100 5.324213E-01 1.344123E+00
|
|
|
|
Sr (6s3p) min-scan min-scan-q10
|
|
2
|
|
1 0 0 5 3
|
|
7.1926734700 6.977869E-02 -2.219268E-02 1.117241E-01
|
|
2.6693550900 -5.038081E-01 1.812385E-01 -7.147531E-01
|
|
0.6303163100 8.188034E-01 -4.268263E-01 2.851523E+00
|
|
0.2793031300 4.412463E-01 -2.316052E-01 -2.616425E+00
|
|
0.0433777600 1.094814E-02 1.150035E+00 6.267546E-02
|
|
0.0191939500 -2.606271E-03 -2.113048E-02 6.045680E-01
|
|
1 1 1 3 1
|
|
0.5471922500 8.070698E-01
|
|
0.1769821900 2.560556E-01
|
|
0.0211761200 1.552611E-04
|
|
|
|
Sr (6s3p) sv-scan sv-scan-q10
|
|
2
|
|
1 0 0 5 3
|
|
7.1926734700 6.977869E-02 -2.219268E-02 1.117241E-01
|
|
2.6693550900 -5.038081E-01 1.812385E-01 -7.147531E-01
|
|
0.6303163100 8.188034E-01 -4.268263E-01 2.851523E+00
|
|
0.2793031300 4.412463E-01 -2.316052E-01 -2.616425E+00
|
|
0.0433777600 1.094814E-02 1.150035E+00 6.267546E-02
|
|
0.0191939500 -2.606271E-03 -2.113048E-02 6.045680E-01
|
|
1 1 1 3 2
|
|
0.5471922500 8.070698E-01 -1.061727E+00
|
|
0.1769821900 2.560556E-01 1.260285E+00
|
|
0.0211761200 1.552611E-04 1.604308E-01
|
|
|
|
Y (4sp3d) min-scan min-scan-q11 sv-scan sv-scan-q11
|
|
2
|
|
1 0 1 4 3 2
|
|
1.9088512400 -8.407993E-01 3.481001E-01 -1.796853E+00 2.048472E-01 -3.820361E-01
|
|
0.9692193900 1.063377E+00 -5.335868E-01 3.999308E+00 -6.790541E-01 1.273138E+00
|
|
0.3390001000 6.023317E-01 -3.457055E-01 -2.670806E+00 -5.405430E-01 -7.276971E-01
|
|
0.0528978800 5.150281E-03 1.150041E+00 6.820448E-01 -2.457811E-02 -6.740459E-01
|
|
2 2 2 3 2
|
|
0.8766847600 -3.144631E-01 3.171793E-01
|
|
0.2846057700 -5.063927E-01 5.914295E-01
|
|
0.0809724700 -4.365194E-01 -1.020485E+00
|
|
|
|
Zr (4sp3d) min-scan min-scan-q12 sv-scan sv-scan-q12
|
|
2
|
|
1 0 1 4 3 2
|
|
1.8433657400 -1.879599E+00 8.329822E-01 -5.901974E+00 7.761048E-01 -1.415369E+00
|
|
1.4031171000 1.936922E+00 -9.364925E-01 8.069399E+00 -1.135750E+00 2.187698E+00
|
|
0.4229585300 7.561486E-01 -4.333316E-01 -2.538762E+00 -6.319893E-01 -5.633534E-01
|
|
0.0602673100 9.219857E-03 1.151756E+00 5.917631E-01 -3.018307E-02 -7.568221E-01
|
|
2 2 2 3 2
|
|
1.0238549900 -3.289434E-01 3.163857E-01
|
|
0.3481523100 -5.179712E-01 5.702934E-01
|
|
0.1027906900 -3.942171E-01 -1.045993E+00
|
|
|
|
Nb (4sp3d) min-scan min-scan-q13 sv-scan sv-scan-q13
|
|
2
|
|
1 0 1 4 3 2
|
|
2.0932716300 -1.148147E+00 5.234240E-01 -3.292633E+00 4.259615E-01 -8.171123E-01
|
|
1.3648836200 1.262947E+00 -6.754612E-01 5.584722E+00 -8.373305E-01 1.690717E+00
|
|
0.4565579300 7.243070E-01 -3.895255E-01 -2.672409E+00 -5.877849E-01 -6.983144E-01
|
|
0.0664760400 5.454378E-03 1.147113E+00 6.311520E-01 -2.607054E-02 -7.052586E-01
|
|
2 2 2 3 2
|
|
1.1576375400 -3.634612E-01 3.208633E-01
|
|
0.3992463100 -5.176207E-01 5.363836E-01
|
|
0.1212879700 -3.519323E-01 -1.065739E+00
|
|
|
|
Mo (4sp3d) min-scan min-scan-q14 sv-scan sv-scan-q14
|
|
2
|
|
1 0 1 4 3 2
|
|
2.0380674800 -4.289460E+00 2.030280E+00 -1.622781E+01 2.174277E+00 2.508895E+00
|
|
1.8295146500 4.325195E+00 -2.135906E+00 1.846744E+01 -2.539518E+00 -3.043814E+00
|
|
0.5290209700 7.950445E-01 -4.288126E-01 -2.572399E+00 -6.260557E-01 8.813844E-01
|
|
0.0723794000 8.013678E-03 1.144161E+00 5.768926E-01 -2.772799E-02 -1.086129E+00
|
|
2 2 2 3 2
|
|
1.2255690100 -4.105632E-01 1.932658E-01
|
|
0.4241488600 -5.087074E-01 6.456654E-01
|
|
0.1328447600 -3.057331E-01 -1.142099E+00
|
|
|
|
Tc (4sp3d) min-scan min-scan-q15 sv-scan sv-scan-q15
|
|
2
|
|
1 0 1 4 3 2
|
|
2.2114520000 2.729266E+00 1.270788E+00 -9.525657E+00 1.250271E+00 1.647388E+00
|
|
1.8520385700 -2.790822E+00 -1.396415E+00 1.183238E+01 -1.638832E+00 -2.279374E+00
|
|
0.5662334700 -7.680169E-01 -4.009354E-01 -2.652312E+00 -6.059866E-01 9.756192E-01
|
|
0.0770057100 -7.650228E-03 1.138822E+00 5.886697E-01 -2.453481E-02 -1.075959E+00
|
|
2 2 2 3 2
|
|
1.2801554500 -4.488460E-01 1.875254E-01
|
|
0.4458836500 -4.980912E-01 6.265541E-01
|
|
0.1430864100 -2.690451E-01 -1.161340E+00
|
|
|
|
Ru (4sp3d) min-scan min-scan-q16 sv-scan sv-scan-q16
|
|
2
|
|
1 0 1 4 3 2
|
|
2.2077785600 4.757879E+00 2.000040E+00 -1.651097E+01 2.155612E+00 6.364293E+00
|
|
1.9833989500 -4.828393E+00 -2.114288E+00 1.879250E+01 -2.570040E+00 -7.698232E+00
|
|
0.5871934000 -7.524279E-01 -3.689507E-01 -2.600201E+00 -5.873402E-01 1.590479E+00
|
|
0.0722395600 -5.640225E-03 1.120466E+00 5.392019E-01 -2.136895E-02 -6.809835E-01
|
|
2 2 2 3 2
|
|
1.3270117800 -4.564206E-01 1.406879E-01
|
|
0.4482268500 -4.954365E-01 6.519540E-01
|
|
0.1366252100 -2.785710E-01 -1.153311E+00
|
|
|
|
Rh (4sp3d) min-scan min-scan-q17 sv-scan sv-scan-q17
|
|
2
|
|
1 0 1 4 3 2
|
|
2.5649072000 1.755528E+00 7.912929E-01 -5.315528E+00 7.015410E-01 9.362173E-01
|
|
1.9066824500 -1.863315E+00 -9.553801E-01 7.727775E+00 -1.124577E+00 -1.672597E+00
|
|
0.6358713600 -7.183175E-01 -3.452181E-01 -2.775653E+00 -5.714977E-01 1.068237E+00
|
|
0.0852082400 -5.978413E-03 1.127682E+00 6.064537E-01 -1.973525E-02 -1.060763E+00
|
|
2 2 2 3 2
|
|
1.4286795600 -4.990048E-01 1.715719E-01
|
|
0.5025387500 -4.798580E-01 6.085537E-01
|
|
0.1657911600 -2.231013E-01 -1.185002E+00
|
|
|
|
Pd (4sp3d) min-scan min-scan-q18 sv-scan sv-scan-q18
|
|
2
|
|
1 0 1 4 3 2
|
|
2.7754586800 1.829914E+00 8.014062E-01 -5.644972E+00 7.048130E-01 1.086985E+00
|
|
2.0962721300 -1.927388E+00 -9.548340E-01 8.046379E+00 -1.141094E+00 -1.845445E+00
|
|
0.6944653900 -7.289922E-01 -3.458839E-01 -2.742196E+00 -5.657191E-01 1.087124E+00
|
|
0.0896492600 -6.568265E-03 1.122637E+00 5.835515E-01 -1.917765E-02 -1.047605E+00
|
|
2 2 2 3 2
|
|
1.5199080100 -5.289356E-01 1.692983E-01
|
|
0.5307453900 -4.663447E-01 5.876175E-01
|
|
0.1763050500 -2.020843E-01 -1.189465E+00
|
|
|
|
Ag (4sp3d) min-scan min-scan-q19 sv-scan sv-scan-q19
|
|
2
|
|
1 0 1 4 3 2
|
|
3.2311932700 1.097433E+00 4.625729E-01 -2.821665E+00 3.339084E-01 4.495070E-01
|
|
1.9871678300 -1.248844E+00 -6.569285E-01 5.260134E+00 -8.163436E-01 -1.183018E+00
|
|
0.7196037300 -6.770499E-01 -2.934000E-01 -2.799131E+00 -5.247051E-01 1.060496E+00
|
|
0.0934140400 -4.586129E-03 1.114133E+00 6.059893E-01 -1.666653E-02 -1.056508E+00
|
|
2 2 2 3 2
|
|
1.6107848600 -5.587113E-01 1.664583E-01
|
|
0.5613814600 -4.491783E-01 5.682596E-01
|
|
0.1876860700 -1.840567E-01 -1.192994E+00
|
|
|
|
Cd (4sp3d) min-scan min-scan-q20 sv-scan sv-scan-q20
|
|
2
|
|
1 0 1 4 3 2
|
|
3.2765385300 1.402241E+00 5.594543E-01 -3.871675E+00 4.234852E-01 7.079345E-01
|
|
2.2532847000 -1.524449E+00 -7.252979E-01 6.305476E+00 -8.987997E-01 -1.448815E+00
|
|
0.7864922800 -7.043947E-01 -3.172980E-01 -2.751112E+00 -5.394368E-01 1.061815E+00
|
|
0.0972946800 -6.245603E-03 1.112357E+00 5.704383E-01 -1.684408E-02 -1.044619E+00
|
|
2 2 2 3 2
|
|
1.7321425900 -5.509887E-01 1.473097E-01
|
|
0.6174313700 -4.507778E-01 5.992527E-01
|
|
0.2074289300 -1.865163E-01 -1.204388E+00
|
|
|
|
In (4sp3d) min-scan min-scan-q13 sv-scan sv-scan-q13
|
|
2
|
|
1 0 1 4 2 2
|
|
1.5749562800 3.265915E-01 -3.768416E-01 3.101099E-02 -7.236980E-02
|
|
1.1347711700 -6.449614E-01 7.207173E-01 -8.861606E-02 1.639638E-01
|
|
0.1580025200 8.496753E-01 -1.795178E+00 5.319239E-01 -1.309745E+00
|
|
0.0499650200 3.409578E-01 1.694384E+00 5.763300E-01 1.243315E+00
|
|
2 2 2 3 2
|
|
2.6316973100 -3.819880E-01 -3.019434E-01
|
|
1.0570813100 -5.218156E-01 1.188045E+00
|
|
0.3557535400 -2.786243E-01 -1.317625E+00
|
|
|
|
Sn (3s3p) min-scan min-scan-q4
|
|
3
|
|
1 0 0 3 1
|
|
1.6421206300 1.217673E+00
|
|
1.4753434000 -1.508642E+00
|
|
0.1406800200 1.121983E+00
|
|
1 1 1 3 1
|
|
1.1240179100 -8.618026E-02
|
|
0.1986553200 5.818644E-01
|
|
0.0598220700 5.437675E-01
|
|
3 2 2 1 1
|
|
0.20500000000 1.000000000
|
|
|
|
Sn (3s3p) sv-scan sv-scan-q4
|
|
3
|
|
1 0 0 3 2
|
|
1.6421206300 1.217673E+00 1.315688E+01
|
|
1.4753434000 -1.508642E+00 -1.397137E+01
|
|
0.1406800200 1.121983E+00 4.928284E-01
|
|
1 1 1 3 2
|
|
1.1240179100 -8.618026E-02 1.229192E-01
|
|
0.1986553200 5.818644E-01 -1.272979E+00
|
|
0.0598220700 5.437675E-01 1.223294E+00
|
|
3 2 2 1 1
|
|
0.20500000000 1.000000000
|
|
|
|
Sb (3s3p) min-scan min-scan-q5
|
|
3
|
|
1 0 0 3 1
|
|
0.5756688200 -4.170155E+00
|
|
0.5156233900 4.225848E+00
|
|
0.1224935200 7.882641E-01
|
|
1 1 1 3 1
|
|
1.1811977200 -9.852982E-02
|
|
0.2376595700 6.042490E-01
|
|
0.0741538600 5.240499E-01
|
|
3 2 2 1 1
|
|
0.23060000000 1.000000000
|
|
|
|
Sb (3s3p) sv-scan sv-scan-q5
|
|
3
|
|
1 0 0 3 2
|
|
0.5756688200 -4.170155E+00 1.403204E+01
|
|
0.5156233900 4.225848E+00 -1.568799E+01
|
|
0.1224935200 7.882641E-01 1.723814E+00
|
|
1 1 1 3 2
|
|
1.1811977200 -9.852982E-02 1.425179E-01
|
|
0.2376595700 6.042490E-01 -1.316608E+00
|
|
0.0741538600 5.240499E-01 1.265527E+00
|
|
3 2 2 1 1
|
|
0.23060000000 1.000000000
|
|
|
|
Te (3s3p) min-scan min-scan-q6
|
|
3
|
|
1 0 0 3 1
|
|
0.7325825800 -1.203066E+00
|
|
0.4900569300 1.279844E+00
|
|
0.1393150400 7.602367E-01
|
|
1 1 1 3 1
|
|
1.2835023200 -1.130141E-01
|
|
0.2772630000 6.234302E-01
|
|
0.0884352600 5.091089E-01
|
|
3 2 2 1 1
|
|
0.25000000000 1.000000000
|
|
|
|
Te (3s3p) sv-scan sv-scan-q6
|
|
3
|
|
1 0 0 3 2
|
|
0.7325825800 -1.203066E+00 3.403106E+00
|
|
0.4900569300 1.279844E+00 -5.156811E+00
|
|
0.1393150400 7.602367E-01 1.839090E+00
|
|
1 1 1 3 2
|
|
1.2835023200 -1.130141E-01 1.624568E-01
|
|
0.2772630000 6.234302E-01 -1.349873E+00
|
|
0.0884352600 5.091089E-01 1.295189E+00
|
|
3 2 2 1 1
|
|
0.25000000000 1.000000000
|
|
|
|
I (3s3p) min-scan min-scan-q7
|
|
3
|
|
1 0 0 3 1
|
|
0.6857867500 -4.638980E+00
|
|
0.6152456000 4.731068E+00
|
|
0.1563621900 7.443161E-01
|
|
1 1 1 3 1
|
|
1.3996196300 -1.239359E-01
|
|
0.3173066600 6.400256E-01
|
|
0.1027725600 4.961807E-01
|
|
3 2 2 1 1
|
|
0.30900000000 1.000000000
|
|
|
|
I (3s3p) sv-scan sv-scan-q7
|
|
3
|
|
1 0 0 3 2
|
|
0.6857867500 -4.638980E+00 1.458806E+01
|
|
0.6152456000 4.731068E+00 -1.635955E+01
|
|
0.1563621900 7.443161E-01 1.863499E+00
|
|
1 1 1 3 2
|
|
1.3996196300 -1.239359E-01 1.739354E-01
|
|
0.3173066600 6.400256E-01 -1.372371E+00
|
|
0.1027725600 4.961807E-01 1.316936E+00
|
|
3 2 2 1 1
|
|
0.30900000000 1.000000000
|
|
|
|
Xe (3s3p) min-scan min-scan-q8
|
|
3
|
|
1 0 0 3 1
|
|
0.7491303900 -4.705506E+00
|
|
0.6718648200 4.807601E+00
|
|
0.1749372500 7.334742E-01
|
|
1 1 1 3 1
|
|
1.5043855400 -1.306344E-01
|
|
0.3581712100 6.541707E-01
|
|
0.1172975700 4.852965E-01
|
|
3 2 2 1 1
|
|
0.32000000000 1.000000000
|
|
|
|
Xe (3s3p) sv-scan sv-scan-q8
|
|
3
|
|
1 0 0 3 2
|
|
0.7491303900 -4.705506E+00 1.464180E+01
|
|
0.6718648200 4.807601E+00 -1.645863E+01
|
|
0.1749372500 7.334742E-01 1.912880E+00
|
|
1 1 1 3 2
|
|
1.5043855400 -1.306344E-01 1.811212E-01
|
|
0.3581712100 6.541707E-01 -1.389775E+00
|
|
0.1172975700 4.852965E-01 1.333783E+00
|
|
3 2 2 1 1
|
|
0.32000000000 1.000000000
|
|
|
|
Cs (5s3p) min-scan min-scan-q9
|
|
2
|
|
1 0 0 5 3
|
|
2.1663723200 -1.691295E+00 5.600809E-01 -1.363933E+00
|
|
1.9469215600 2.139296E+00 -7.169058E-01 1.713167E+00
|
|
0.3248196200 -1.148195E+00 5.467285E-01 -1.561355E+00
|
|
0.0533756000 -8.083595E-01 5.824987E+00 1.959307E+01
|
|
0.0479642000 6.858921E-01 -6.809744E+00 -1.859437E+01
|
|
1 1 1 3 1
|
|
1.1441603300 -2.348742E-01
|
|
0.4736477800 7.053522E-01
|
|
0.1584003000 5.253723E-01
|
|
|
|
Cs (5s3p) sv-scan sv-scan-q9
|
|
2
|
|
1 0 0 5 3
|
|
2.1663723200 -1.691295E+00 5.600809E-01 -1.363933E+00
|
|
1.9469215600 2.139296E+00 -7.169058E-01 1.713167E+00
|
|
0.3248196200 -1.148195E+00 5.467285E-01 -1.561355E+00
|
|
0.0533756000 -8.083595E-01 5.824987E+00 1.959307E+01
|
|
0.0479642000 6.858921E-01 -6.809744E+00 -1.859437E+01
|
|
1 1 1 3 2
|
|
1.1441603300 -2.348742E-01 5.059680E-01
|
|
0.4736477800 7.053522E-01 -1.798495E+00
|
|
0.1584003000 5.253723E-01 1.429989E+00
|
|
|
|
Ba (6s3p) min-scan min-scan-q10
|
|
2
|
|
1 0 0 6 3
|
|
4.0077816800 -3.659379E-01 -9.894800E-02 1.426454E+00
|
|
3.5628902500 6.143009E-01 1.826842E-01 -2.024049E+00
|
|
1.7604533900 -7.799691E-01 -2.985523E-01 1.441854E+00
|
|
0.4304049000 9.961207E-01 5.506601E-01 -3.433357E+00
|
|
0.1801669800 3.497447E-01 2.982761E-01 3.453615E+00
|
|
0.0410993800 -6.619290E-04 -1.222271E+00 -1.084808E+00
|
|
1 1 1 3 1
|
|
1.2277754400 -3.000740E-01
|
|
0.5636613900 7.518459E-01
|
|
0.1949343900 5.271630E-01
|
|
|
|
Ba (6s3p) sv-scan sv-scan-q10
|
|
2
|
|
1 0 0 6 3
|
|
4.0077816800 -3.659379E-01 -9.894800E-02 1.426454E+00
|
|
3.5628902500 6.143009E-01 1.826842E-01 -2.024049E+00
|
|
1.7604533900 -7.799691E-01 -2.985523E-01 1.441854E+00
|
|
0.4304049000 9.961207E-01 5.506601E-01 -3.433357E+00
|
|
0.1801669800 3.497447E-01 2.982761E-01 3.453615E+00
|
|
0.0410993800 -6.619290E-04 -1.222271E+00 -1.084808E+00
|
|
1 1 1 3 2
|
|
1.2277754400 -3.000740E-01 6.529659E-01
|
|
0.5636613900 7.518459E-01 -2.011886E+00
|
|
0.1949343900 5.271630E-01 1.501529E+00
|
|
|
|
La (4sp4df) min-scan min-scan-q11
|
|
2
|
|
1 0 1 4 3 2
|
|
1.0294972600 -4.543645E+00 2.038558E+00 -1.667996E+01 2.532342E+00 -5.523888E+00
|
|
0.9267012700 4.560500E+00 -2.109899E+00 1.891306E+01 -2.825909E+00 6.569723E+00
|
|
0.2621795200 8.072526E-01 -5.385047E-01 -2.617504E+00 -6.631245E-01 -8.426281E-01
|
|
0.0428432600 -4.257503E-03 1.199428E+00 6.465313E-01 -3.915769E-02 -5.489845E-01
|
|
1 2 3 4 1 1
|
|
3.9697767600 -8.330075E-03 -4.700456E-01
|
|
1.3760923100 -1.821604E-02 -4.648924E-01
|
|
0.4034128700 4.944068E-01 -3.313492E-01
|
|
0.0970563300 6.856400E-01 -1.231891E-01
|
|
|
|
La (4sp4df) sv-scan sv-scan-q11
|
|
2
|
|
1 0 1 4 3 2
|
|
1.0294972600 -4.543645E+00 2.038558E+00 -1.667996E+01 2.532342E+00 -5.523888E+00
|
|
0.9267012700 4.560500E+00 -2.109899E+00 1.891306E+01 -2.825909E+00 6.569723E+00
|
|
0.2621795200 8.072526E-01 -5.385047E-01 -2.617504E+00 -6.631245E-01 -8.426281E-01
|
|
0.0428432600 -4.257503E-03 1.199428E+00 6.465313E-01 -3.915769E-02 -5.489845E-01
|
|
1 2 3 4 2 2
|
|
3.9697767600 -8.330075E-03 1.857718E-02 -4.700456E-01 1.602549E-01
|
|
1.3760923100 -1.821604E-02 9.781341E-03 -4.648924E-01 2.341394E-01
|
|
0.4034128700 4.944068E-01 -1.012513E+00 -3.313492E-01 -1.441052E-01
|
|
0.0970563300 6.856400E-01 8.770869E-01 -1.231891E-01 -9.059440E-01
|
|
|
|
Ce (4sp4df) min-scan min-scan-q12
|
|
2
|
|
1 0 1 4 3 2
|
|
1.1748200500 -3.895879E+00 1.810799E+00 -1.740705E+01 2.498341E+00 -4.315134E+00
|
|
1.0577886100 3.823234E+00 -1.839343E+00 1.965137E+01 -2.744276E+00 4.951459E+00
|
|
0.3015114600 8.951412E-01 -5.855083E-01 -2.591420E+00 -6.982131E-01 -3.560652E-01
|
|
0.0474180800 -2.557514E-03 1.199704E+00 6.078361E-01 -4.237637E-02 -8.438788E-01
|
|
1 2 3 4 1 1
|
|
3.9125572400 -8.395313E-03 -4.784575E-01
|
|
1.4546162900 -1.806213E-02 -4.629185E-01
|
|
0.4627886200 5.071344E-01 -3.043034E-01
|
|
0.1193535000 6.627632E-01 -8.223402E-02
|
|
|
|
Ce (4sp4df) sv-scan sv-scan-q12
|
|
2
|
|
1 0 1 4 3 2
|
|
1.1748200500 -3.895879E+00 1.810799E+00 -1.740705E+01 2.498341E+00 -4.315134E+00
|
|
1.0577886100 3.823234E+00 -1.839343E+00 1.965137E+01 -2.744276E+00 4.951459E+00
|
|
0.3015114600 8.951412E-01 -5.855083E-01 -2.591420E+00 -6.982131E-01 -3.560652E-01
|
|
0.0474180800 -2.557514E-03 1.199704E+00 6.078361E-01 -4.237637E-02 -8.438788E-01
|
|
1 2 3 4 2 2
|
|
3.9125572400 -8.395313E-03 2.552876E-03 -4.784575E-01 1.139006E-01
|
|
1.4546162900 -1.806213E-02 7.241444E-02 -4.629185E-01 1.618932E-01
|
|
0.4627886200 5.071344E-01 -1.069825E+00 -3.043034E-01 -2.071267E-02
|
|
0.1193535000 6.627632E-01 9.329213E-01 -8.223402E-02 -9.730633E-01
|
|
|
|
Pr (4sp4df) min-scan min-scan-q13
|
|
2
|
|
1 0 1 4 3 2
|
|
1.1613088600 -3.963436E+00 1.642741E+00 -1.580692E+01 2.549538E+00 -5.162992E+00
|
|
1.0434828100 3.960094E+00 -1.684607E+00 1.794092E+01 -2.792423E+00 6.058703E+00
|
|
0.2870867900 8.439576E-01 -5.418388E-01 -2.445373E+00 -6.981907E-01 -6.552598E-01
|
|
0.0433174600 -4.399412E-03 1.183975E+00 5.766157E-01 -4.432961E-02 -6.656044E-01
|
|
1 2 3 4 1 1
|
|
4.0772434200 -1.996629E-03 -4.607124E-01
|
|
1.5663099400 -3.292021E-02 -4.242430E-01
|
|
0.5027847600 4.130826E-01 -3.327557E-01
|
|
0.1187156200 7.605968E-01 -1.781195E-01
|
|
|
|
Pr (4sp4df) sv-scan sv-scan-q13
|
|
2
|
|
1 0 1 4 3 2
|
|
1.1613088600 -3.963436E+00 1.642741E+00 -1.580692E+01 2.549538E+00 -5.162992E+00
|
|
1.0434828100 3.960094E+00 -1.684607E+00 1.794092E+01 -2.792423E+00 6.058703E+00
|
|
0.2870867900 8.439576E-01 -5.418388E-01 -2.445373E+00 -6.981907E-01 -6.552598E-01
|
|
0.0433174600 -4.399412E-03 1.183975E+00 5.766157E-01 -4.432961E-02 -6.656044E-01
|
|
1 2 3 4 2 2
|
|
4.0772434200 -1.996629E-03 -8.007532E-04 -4.607124E-01 1.966708E-01
|
|
1.5663099400 -3.292021E-02 8.309762E-02 -4.242430E-01 1.992210E-01
|
|
0.5027847600 4.130826E-01 -1.089282E+00 -3.327557E-01 -4.595143E-02
|
|
0.1187156200 7.605968E-01 8.150108E-01 -1.781195E-01 -9.353706E-01
|
|
|
|
Nd (4sp4df) min-scan min-scan-q14
|
|
2
|
|
1 0 1 4 3 2
|
|
1.3177530900 -1.576856E+00 6.180633E-01 -5.055378E+00 8.041492E-01 -1.509943E+00
|
|
0.9767443800 1.623407E+00 -6.818125E-01 7.196252E+00 -1.088359E+00 2.452462E+00
|
|
0.2931042300 7.880671E-01 -5.013237E-01 -2.479014E+00 -6.743698E-01 -7.157877E-01
|
|
0.0437794000 -3.005394E-03 1.174921E+00 5.852714E-01 -4.082519E-02 -6.331329E-01
|
|
|
|
1 2 3 4 1 1
|
|
4.3002857400 1.291064E-04 -4.696432E-01
|
|
1.6906239700 -3.158642E-02 -4.242636E-01
|
|
0.5482618500 3.924547E-01 -3.228860E-01
|
|
0.1299964900 7.752447E-01 -1.605473E-01
|
|
|
|
Nd (4sp4df) sv-scan sv-scan-q14
|
|
2
|
|
1 0 1 4 3 2
|
|
1.3177530900 -1.576856E+00 6.180633E-01 -5.055378E+00 8.041492E-01 -1.509943E+00
|
|
0.9767443800 1.623407E+00 -6.818125E-01 7.196252E+00 -1.088359E+00 2.452462E+00
|
|
0.2931042300 7.880671E-01 -5.013237E-01 -2.479014E+00 -6.743698E-01 -7.157877E-01
|
|
0.0437794000 -3.005394E-03 1.174921E+00 5.852714E-01 -4.082519E-02 -6.331329E-01
|
|
1 2 3 4 2 2
|
|
4.3002857400 1.291064E-04 -6.951858E-03 -4.696432E-01 1.922460E-01
|
|
1.6906239700 -3.158642E-02 8.957875E-02 -4.242636E-01 1.932787E-01
|
|
0.5482618500 3.924547E-01 -1.101139E+00 -3.228860E-01 -6.997152E-02
|
|
0.1299964900 7.752447E-01 8.035381E-01 -1.605473E-01 -9.317312E-01
|
|
|
|
Pm (4sp4df) min-scan min-scan-q15
|
|
2
|
|
1 0 1 4 3 2
|
|
1.4314016100 1.090421E+00 4.149615E-01 -3.018526E+00 4.748728E-01 -7.077197E-01
|
|
0.9017888400 -1.215782E+00 -5.143442E-01 5.197451E+00 -8.111108E-01 1.243564E+00
|
|
0.2917141500 -7.157954E-01 -4.541756E-01 -2.576053E+00 -6.348262E-01 -2.893390E-01
|
|
0.0441950100 3.999845E-03 1.169070E+00 6.177385E-01 -3.628606E-02 -8.871761E-01
|
|
1 2 3 4 1 1
|
|
4.4221866400 -2.780646E-04 -4.790744E-01
|
|
1.7732035700 -2.673187E-02 -4.212341E-01
|
|
0.5815456100 3.841291E-01 -3.136212E-01
|
|
0.1391751800 7.788579E-01 -1.486704E-01
|
|
|
|
Pm (4sp4df) sv-scan sv-scan-q15
|
|
2
|
|
1 0 1 4 3 2
|
|
1.4314016100 1.090421E+00 4.149615E-01 -3.018526E+00 4.748728E-01 -7.077197E-01
|
|
0.9017888400 -1.215782E+00 -5.143442E-01 5.197451E+00 -8.111108E-01 1.243564E+00
|
|
0.2917141500 -7.157954E-01 -4.541756E-01 -2.576053E+00 -6.348262E-01 -2.893390E-01
|
|
0.0441950100 3.999845E-03 1.169070E+00 6.177385E-01 -3.628606E-02 -8.871761E-01
|
|
1 2 3 4 2 2
|
|
4.4221866400 -2.780646E-04 -2.226161E-02 -4.790744E-01 9.687992E-02
|
|
1.7732035700 -2.673187E-02 1.466140E-01 -4.212341E-01 9.783562E-02
|
|
0.5815456100 3.841291E-01 -1.138422E+00 -3.136212E-01 1.963766E-01
|
|
0.1391751800 7.788579E-01 8.128346E-01 -1.486704E-01 -1.028169E+00
|
|
|
|
Sm (4sp4df) min-scan min-scan-q16
|
|
2
|
|
1 0 1 4 3 2
|
|
1.5859281100 8.034046E-01 2.973425E-01 -1.744791E+00 2.752536E-01 -4.622713E-01
|
|
0.7998156100 -1.042950E+00 -4.562189E-01 3.964391E+00 -6.904131E-01 1.122728E+00
|
|
0.2815831500 -6.016626E-01 -3.815654E-01 -2.684713E+00 -5.706513E-01 -4.570807E-01
|
|
0.0445145200 4.407741E-03 1.162238E+00 6.760730E-01 -2.964826E-02 -8.246883E-01
|
|
1 2 3 4 1 1
|
|
4.6832932400 9.398545E-04 -4.821057E-01
|
|
1.9050176300 -2.664385E-02 -4.202636E-01
|
|
0.6276638600 3.653550E-01 -3.094976E-01
|
|
0.1507135000 7.922293E-01 -1.421494E-01
|
|
|
|
Sm (4sp4df) sv-scan sv-scan-q16
|
|
2
|
|
1 0 1 4 3 2
|
|
1.5859281100 8.034046E-01 2.973425E-01 -1.744791E+00 2.752536E-01 -4.622713E-01
|
|
0.7998156100 -1.042950E+00 -4.562189E-01 3.964391E+00 -6.904131E-01 1.122728E+00
|
|
0.2815831500 -6.016626E-01 -3.815654E-01 -2.684713E+00 -5.706513E-01 -4.570807E-01
|
|
0.0445145200 4.407741E-03 1.162238E+00 6.760730E-01 -2.964826E-02 -8.246883E-01
|
|
1 2 3 4 2 2
|
|
4.6832932400 9.398545E-04 -2.749310E-02 -4.821057E-01 8.745198E-02
|
|
1.9050176300 -2.664385E-02 1.579233E-01 -4.202636E-01 8.753531E-02
|
|
0.6276638600 3.653550E-01 -1.151894E+00 -3.094976E-01 2.130886E-01
|
|
0.1507135000 7.922293E-01 8.023762E-01 -1.421494E-01 -1.033896E+00
|
|
|
|
Eu (4sp4df) min-scan min-scan-q17
|
|
2
|
|
1 0 1 4 3 2
|
|
1.6938923700 8.284559E-01 2.988315E-01 -2.069791E+00 3.448000E-01 -5.029094E-01
|
|
0.9170875600 -9.754880E-01 -4.042014E-01 4.219581E+00 -6.971249E-01 1.062454E+00
|
|
0.3091628900 -6.964174E-01 -4.296561E-01 -2.541756E+00 -6.194936E-01 -3.291197E-01
|
|
0.0456607800 6.059896E-03 1.159970E+00 6.055926E-01 -3.578937E-02 -8.736086E-01
|
|
1 2 3 4 1 1
|
|
4.9103581000 1.303631E-03 -4.861007E-01
|
|
2.0186726900 -2.829511E-02 -4.191091E-01
|
|
0.6679399800 3.557360E-01 -3.046390E-01
|
|
0.1608101400 7.993547E-01 -1.372733E-01
|
|
|
|
Eu (4sp4df) sv-scan sv-scan-q17
|
|
2
|
|
1 0 1 4 3 2
|
|
1.6938923700 8.284559E-01 2.988315E-01 -2.069791E+00 3.448000E-01 -5.029094E-01
|
|
0.9170875600 -9.754880E-01 -4.042014E-01 4.219581E+00 -6.971249E-01 1.062454E+00
|
|
0.3091628900 -6.964174E-01 -4.296561E-01 -2.541756E+00 -6.194936E-01 -3.291197E-01
|
|
0.0456607800 6.059896E-03 1.159970E+00 6.055926E-01 -3.578937E-02 -8.736086E-01
|
|
1 2 3 4 2 2
|
|
4.9103581000 1.303631E-03 -3.045031E-02 -4.861007E-01 8.209323E-02
|
|
2.0186726900 -2.829511E-02 1.693664E-01 -4.191091E-01 8.151961E-02
|
|
0.6679399800 3.557360E-01 -1.162750E+00 -3.046390E-01 2.202483E-01
|
|
0.1608101400 7.993547E-01 7.975614E-01 -1.372733E-01 -1.036916E+00
|
|
|
|
Gd (4sp4df) min-scan min-scan-q18
|
|
2
|
|
1 0 1 4 3 2
|
|
1.6426207800 -1.083496E+00 -5.034583E-01 3.124613E+00 4.356106E-01 -8.082406E-01
|
|
1.0374001800 1.205688E+00 6.333802E-01 -5.573856E+00 -7.791228E-01 1.577572E+00
|
|
0.3567417700 7.181430E-01 5.646206E-01 2.997237E+00 -6.277283E-01 -4.795842E-01
|
|
0.0698972500 -2.508914E-04 -1.248680E+00 -8.144971E-01 -3.700557E-02 -7.897221E-01
|
|
1 2 3 4 1 1
|
|
5.1668107400 3.556211E-03 -4.940023E-01
|
|
2.2381622500 -3.866687E-02 -4.204699E-01
|
|
0.7902816200 3.771193E-01 -2.831205E-01
|
|
0.2207322800 7.657443E-01 -8.379090E-02
|
|
|
|
Gd (4sp4df) sv-scan sv-scan-q18
|
|
2
|
|
1 0 1 4 3 2
|
|
1.6426207800 -1.083496E+00 -5.034583E-01 3.124613E+00 4.356106E-01 -8.082406E-01
|
|
1.0374001800 1.205688E+00 6.333802E-01 -5.573856E+00 -7.791228E-01 1.577572E+00
|
|
0.3567417700 7.181430E-01 5.646206E-01 2.997237E+00 -6.277283E-01 -4.795842E-01
|
|
0.0698972500 -2.508914E-04 -1.248680E+00 -8.144971E-01 -3.700557E-02 -7.897221E-01
|
|
1 2 3 4 2 2
|
|
5.1668107400 3.556211E-03 -4.269233E-02 -4.940023E-01 7.297021E-02
|
|
2.2381622500 -3.866687E-02 2.146102E-01 -4.204699E-01 1.210824E-01
|
|
0.7902816200 3.771193E-01 -1.250687E+00 -2.831205E-01 1.264868E-01
|
|
0.2207322800 7.657443E-01 9.127602E-01 -8.379090E-02 -1.031870E+00
|
|
|
|
Tb (4sp4df) min-scan min-scan-q19
|
|
2
|
|
1 0 1 4 3 2
|
|
1.9072398900 7.406908E-01 2.563847E-01 -1.803177E+00 3.061818E-01 -4.373515E-01
|
|
0.9736675900 -8.981003E-01 -3.588895E-01 3.916969E+00 -6.640827E-01 9.896580E-01
|
|
0.3303551100 -6.928098E-01 -4.183458E-01 -2.489774E+00 -6.163286E-01 -3.274338E-01
|
|
0.0473417200 7.383881E-03 1.152858E+00 5.859728E-01 -3.646449E-02 -8.749871E-01
|
|
1 2 3 4 1 1
|
|
5.3432827600 2.169266E-03 -4.939883E-01
|
|
2.2410716100 -2.740757E-02 -4.162031E-01
|
|
0.7449837600 3.355559E-01 -2.955793E-01
|
|
0.1797148700 8.132585E-01 -1.302785E-01
|
|
|
|
Tb (4sp4df) sv-scan sv-scan-q19
|
|
2
|
|
1 0 1 4 3 2
|
|
1.9072398900 7.406908E-01 2.563847E-01 -1.803177E+00 3.061818E-01 -4.373515E-01
|
|
0.9736675900 -8.981003E-01 -3.588895E-01 3.916969E+00 -6.640827E-01 9.896580E-01
|
|
0.3303551100 -6.928098E-01 -4.183458E-01 -2.489774E+00 -6.163286E-01 -3.274338E-01
|
|
0.0473417200 7.383881E-03 1.152858E+00 5.859728E-01 -3.646449E-02 -8.749871E-01
|
|
1 2 3 4 2 2
|
|
5.3432827600 2.169266E-03 -3.657924E-02 -4.939883E-01 7.265093E-02
|
|
2.2410716100 -2.740757E-02 1.832066E-01 -4.162031E-01 6.898354E-02
|
|
0.7449837600 3.355559E-01 -1.176742E+00 -2.955793E-01 2.378444E-01
|
|
0.1797148700 8.132585E-01 7.857031E-01 -1.302785E-01 -1.042508E+00
|
|
|
|
Dy (4sp4df) min-scan min-scan-q20
|
|
2
|
|
1 0 1 4 3 2
|
|
1.9823562600 6.890658E-01 2.368781E-01 -1.422906E+00 2.316855E-01 -3.807657E-01
|
|
0.9116987300 -9.458026E-01 -3.892254E-01 3.552682E+00 -6.561265E-01 1.034960E+00
|
|
0.3205146700 -5.938421E-01 -3.568221E-01 -2.561976E+00 -5.657011E-01 -4.653405E-01
|
|
0.0476169400 6.883815E-03 1.146366E+00 6.332553E-01 -3.056849E-02 -8.210553E-01
|
|
1 2 3 4 1 1
|
|
5.6417870900 2.764135E-03 -4.934693E-01
|
|
2.3844211000 -2.674591E-02 -4.156055E-01
|
|
0.7942944500 3.221067E-01 -2.947179E-01
|
|
0.1923447800 8.219981E-01 -1.299634E-01
|
|
|
|
Dy (4sp4df) sv-scan sv-scan-q20
|
|
2
|
|
1 0 1 4 3 2
|
|
1.9823562600 6.890658E-01 2.368781E-01 -1.422906E+00 2.316855E-01 -3.807657E-01
|
|
0.9116987300 -9.458026E-01 -3.892254E-01 3.552682E+00 -6.561265E-01 1.034960E+00
|
|
0.3205146700 -5.938421E-01 -3.568221E-01 -2.561976E+00 -5.657011E-01 -4.653405E-01
|
|
0.0476169400 6.883815E-03 1.146366E+00 6.332553E-01 -3.056849E-02 -8.210553E-01
|
|
1 2 3 4 2 2
|
|
5.6417870900 2.764135E-03 -4.049113E-02 -4.934693E-01 6.831444E-02
|
|
2.3844211000 -2.674591E-02 1.914822E-01 -4.156055E-01 6.133847E-02
|
|
0.7942944500 3.221067E-01 -1.186078E+00 -2.947179E-01 2.559366E-01
|
|
0.1923447800 8.219981E-01 7.791480E-01 -1.299634E-01 -1.046495E+00
|
|
|
|
Ho (4sp4df) min-scan min-scan-q21
|
|
2
|
|
1 0 1 4 3 2
|
|
2.0814626100 6.698263E-01 2.278177E-01 -1.370142E+00 2.360771E-01 -3.719904E-01
|
|
0.9397541800 -9.272992E-01 -3.795244E-01 3.481898E+00 -6.549662E-01 1.023057E+00
|
|
0.3299894900 -5.946185E-01 -3.519371E-01 -2.537753E+00 -5.672375E-01 -4.637907E-01
|
|
0.0484960000 7.809758E-03 1.143545E+00 6.261780E-01 -3.100997E-02 -8.212481E-01
|
|
1 2 3 4 1 1
|
|
5.9565337700 3.467742E-03 -4.937509E-01
|
|
2.5305275400 -2.769953E-02 -4.143001E-01
|
|
0.8439050200 3.086256E-01 -2.943307E-01
|
|
0.2050599900 8.310920E-01 -1.304690E-01
|
|
|
|
Ho (4sp4df) sv-scan sv-scan-q21
|
|
2
|
|
1 0 1 4 3 2
|
|
2.0814626100 6.698263E-01 2.278177E-01 -1.370142E+00 2.360771E-01 -3.719904E-01
|
|
0.9397541800 -9.272992E-01 -3.795244E-01 3.481898E+00 -6.549662E-01 1.023057E+00
|
|
0.3299894900 -5.946185E-01 -3.519371E-01 -2.537753E+00 -5.672375E-01 -4.637907E-01
|
|
0.0484960000 7.809758E-03 1.143545E+00 6.261780E-01 -3.100997E-02 -8.212481E-01
|
|
1 2 3 4 2 2
|
|
5.9565337700 3.467742E-03 -4.452390E-02 -4.937509E-01 6.574775E-02
|
|
2.5305275400 -2.769953E-02 2.028195E-01 -4.143001E-01 5.466750E-02
|
|
0.8439050200 3.086256E-01 -1.197056E+00 -2.943307E-01 2.715599E-01
|
|
0.2050599900 8.310920E-01 7.720184E-01 -1.304690E-01 -1.049668E+00
|
|
|
|
Er (4sp4df) min-scan min-scan-q22
|
|
2
|
|
1 0 1 4 3 2
|
|
2.1752932800 6.552281E-01 2.208943E-01 -1.291752E+00 2.157104E-01 -3.523005E-01
|
|
0.9542497500 -9.349224E-01 -3.815052E-01 3.388020E+00 -6.504496E-01 1.021465E+00
|
|
0.3359922200 -5.723487E-01 -3.348263E-01 -2.530856E+00 -5.570389E-01 -4.907839E-01
|
|
0.0492355200 7.664999E-03 1.139463E+00 6.293644E-01 -3.003198E-02 -8.093577E-01
|
|
1 2 3 4 1 1
|
|
6.2623604500 3.879830E-03 -4.951288E-01
|
|
2.6740651300 -2.590142E-02 -4.127200E-01
|
|
0.8927500000 2.976387E-01 -2.931182E-01
|
|
0.2173556700 8.378572E-01 -1.306927E-01
|
|
|
|
Er (4sp4df) sv-scan sv-scan-q22
|
|
2
|
|
1 0 1 4 3 2
|
|
2.1752932800 6.552281E-01 2.208943E-01 -1.291752E+00 2.157104E-01 -3.523005E-01
|
|
0.9542497500 -9.349224E-01 -3.815052E-01 3.388020E+00 -6.504496E-01 1.021465E+00
|
|
0.3359922200 -5.723487E-01 -3.348263E-01 -2.530856E+00 -5.570389E-01 -4.907839E-01
|
|
0.0492355200 7.664999E-03 1.139463E+00 6.293644E-01 -3.003198E-02 -8.093577E-01
|
|
1 2 3 4 2 2
|
|
6.2623604500 3.879830E-03 -4.737119E-02 -4.951288E-01 6.358080E-02
|
|
2.6740651300 -2.590142E-02 2.060998E-01 -4.127200E-01 4.865936E-02
|
|
0.8927500000 2.976387E-01 -1.201779E+00 -2.931182E-01 2.843779E-01
|
|
0.2173556700 8.378572E-01 7.659741E-01 -1.306927E-01 -1.052147E+00
|
|
|
|
Tm (4sp4df) min-scan min-scan-q23
|
|
2
|
|
1 0 1 4 3 2
|
|
2.2420859600 6.678150E-01 2.227402E-01 -1.343325E+00 2.103011E-01 -3.575832E-01
|
|
1.0092001400 -9.382310E-01 -3.767825E-01 3.418041E+00 -6.434881E-01 1.013984E+00
|
|
0.3506629500 -5.837429E-01 -3.351874E-01 -2.491548E+00 -5.645342E-01 -4.758116E-01
|
|
0.0501534500 7.540937E-03 1.135744E+00 6.120211E-01 -3.108283E-02 -8.155283E-01
|
|
1 2 3 4 1 1
|
|
6.6195546900 4.078880E-03 -4.934034E-01
|
|
2.8366890400 -2.248452E-02 -4.129330E-01
|
|
0.9488666900 2.886615E-01 -2.931049E-01
|
|
0.2317132500 8.426946E-01 -1.319976E-01
|
|
|
|
Tm (4sp4df) sv-scan sv-scan-q23
|
|
2
|
|
1 0 1 4 3 2
|
|
2.2420859600 6.678150E-01 2.227402E-01 -1.343325E+00 2.103011E-01 -3.575832E-01
|
|
1.0092001400 -9.382310E-01 -3.767825E-01 3.418041E+00 -6.434881E-01 1.013984E+00
|
|
0.3506629500 -5.837429E-01 -3.351874E-01 -2.491548E+00 -5.645342E-01 -4.758116E-01
|
|
0.0501534500 7.540937E-03 1.135744E+00 6.120211E-01 -3.108283E-02 -8.155283E-01
|
|
1 2 3 4 2 2
|
|
6.6195546900 4.078880E-03 -4.941671E-02 -4.934034E-01 6.210814E-02
|
|
2.8366890400 -2.248452E-02 2.045220E-01 -4.129330E-01 4.425363E-02
|
|
0.9488666900 2.886615E-01 -1.203431E+00 -2.931049E-01 2.960634E-01
|
|
0.2317132500 8.426946E-01 7.621765E-01 -1.319976E-01 -1.054251E+00
|
|
|
|
Yb (4sp4df) min-scan min-scan-q24
|
|
2
|
|
1 0 1 4 3 2
|
|
2.3862296800 5.971595E-01 1.975379E-01 -1.030246E+00 1.507306E-01 -2.908198E-01
|
|
0.9387779100 -9.703218E-01 -3.983754E-01 3.097068E+00 -6.492237E-01 1.035598E+00
|
|
0.3365610900 -4.812464E-01 -2.763068E-01 -2.547903E+00 -5.115619E-01 -6.016590E-01
|
|
0.0504500800 6.334133E-03 1.129755E+00 6.639019E-01 -2.543283E-02 -7.573104E-01
|
|
1 2 3 4 1 1
|
|
6.8817105000 5.244081E-03 -5.023180E-01
|
|
2.9790285200 -3.368680E-02 -4.087081E-01
|
|
0.9924178700 2.791899E-01 -2.869224E-01
|
|
0.2412534900 8.521208E-01 -1.293909E-01
|
|
|
|
Yb (4sp4df) sv-scan sv-scan-q24
|
|
2
|
|
1 0 1 4 3 2
|
|
2.3862296800 5.971595E-01 1.975379E-01 -1.030246E+00 1.507306E-01 -2.908198E-01
|
|
0.9387779100 -9.703218E-01 -3.983754E-01 3.097068E+00 -6.492237E-01 1.035598E+00
|
|
0.3365610900 -4.812464E-01 -2.763068E-01 -2.547903E+00 -5.115619E-01 -6.016590E-01
|
|
0.0504500800 6.334133E-03 1.129755E+00 6.639019E-01 -2.543283E-02 -7.573104E-01
|
|
1 2 3 4 2 2
|
|
6.8817105000 5.244081E-03 -5.629861E-02 -5.023180E-01 5.818522E-02
|
|
2.9790285200 -3.368680E-02 2.421630E-01 -4.087081E-01 3.494750E-02
|
|
0.9924178700 2.791899E-01 -1.225533E+00 -2.869224E-01 3.087192E-01
|
|
0.2412534900 8.521208E-01 7.519732E-01 -1.293909E-01 -1.056283E+00
|
|
|
|
Lu (4sp4df) min-scan min-scan-q25
|
|
2
|
|
1 0 1 4 3 2
|
|
2.4692179900 -6.636850E-01 -2.776875E-01 1.390695E+00 2.018104E-01 -3.587240E-01
|
|
1.0997807100 9.267351E-01 4.684394E-01 -3.742423E+00 -6.319778E-01 1.173130E+00
|
|
0.4081693400 5.849209E-01 4.542997E-01 2.957868E+00 -5.575908E-01 -5.703174E-01
|
|
0.0804556500 -4.776902E-03 -1.224370E+00 -8.433957E-01 -3.280328E-02 -7.499196E-01
|
|
1 2 3 4 1 1
|
|
7.3328552700 7.306623E-03 -5.054992E-01
|
|
3.3039454000 -3.995311E-02 -4.095126E-01
|
|
1.1487476300 2.882708E-01 -2.736810E-01
|
|
0.3120689800 8.350442E-01 -9.281891E-02
|
|
|
|
Lu (4sp4df) sv-scan sv-scan-q25
|
|
2
|
|
1 0 1 4 3 2
|
|
2.4692179900 -6.636850E-01 -2.776875E-01 1.390695E+00 2.018104E-01 -3.587240E-01
|
|
1.0997807100 9.267351E-01 4.684394E-01 -3.742423E+00 -6.319778E-01 1.173130E+00
|
|
0.4081693400 5.849209E-01 4.542997E-01 2.957868E+00 -5.575908E-01 -5.703174E-01
|
|
0.0804556500 -4.776902E-03 -1.224370E+00 -8.433957E-01 -3.280328E-02 -7.499196E-01
|
|
1 2 3 4 2 2
|
|
7.3328552700 7.306623E-03 -6.992718E-02 -5.054992E-01 5.475974E-02
|
|
3.3039454000 -3.995311E-02 2.831116E-01 -4.095126E-01 5.996518E-02
|
|
1.1487476300 2.882708E-01 -1.295870E+00 -2.736810E-01 2.502013E-01
|
|
0.3120689800 8.350442E-01 8.384570E-01 -9.281891E-02 -1.064845E+00
|
|
|
|
Hf (4sp3d) min-scan min-scan-q12 sv-scan sv-scan-q12
|
|
2
|
|
1 0 1 4 3 2
|
|
2.1012423800 -4.758218E+00 1.788256E+00 -1.705103E+01 2.325372E+00 -3.356718E+00
|
|
1.8908538700 4.763092E+00 -1.824551E+00 1.910810E+01 -2.578365E+00 3.857877E+00
|
|
0.5068545800 8.001757E-01 -5.138778E-01 -2.415085E+00 -7.081777E-01 -2.079298E-01
|
|
0.0732230300 1.271835E-03 1.171285E+00 5.553101E-01 -4.241143E-02 -9.008032E-01
|
|
2 2 2 3 2
|
|
0.8802982200 -3.497002E-01 3.264164E-01
|
|
0.2883868000 -5.126205E-01 5.496353E-01
|
|
0.0846791800 -3.879238E-01 -1.042822E+00
|
|
|
|
Ta (4sp3d) min-scan min-scan-q13 sv-scan sv-scan-q13
|
|
2
|
|
1 0 1 4 3 2
|
|
2.8406766000 7.143060E-01 2.395910E-01 -1.915588E+00 3.393604E-01 -4.396160E-01
|
|
1.5215192800 -7.516254E-01 -2.973046E-01 4.181298E+00 -6.219862E-01 1.019030E+00
|
|
0.5348434900 -8.072008E-01 -5.337996E-01 -2.572619E+00 -6.713283E-01 -2.911508E-01
|
|
0.0814620400 4.679655E-03 1.184734E+00 5.964583E-01 -4.104212E-02 -8.815617E-01
|
|
2 2 2 3 2
|
|
1.0477086200 -3.282539E-01 2.979984E-01
|
|
0.3627736400 -5.239268E-01 5.853672E-01
|
|
0.1082485300 -3.822654E-01 -1.060415E+00
|
|
|
|
W (4sp3d) min-scan min-scan-q14 sv-scan sv-scan-q14
|
|
2
|
|
1 0 1 4 3 2
|
|
2.8919276800 7.948853E-01 2.654691E-01 -2.163280E+00 3.779725E-01 -5.064073E-01
|
|
1.6433131200 -8.254627E-01 -3.250984E-01 4.466374E+00 -6.582173E-01 1.096184E+00
|
|
0.5752544200 -8.103157E-01 -5.382765E-01 -2.603185E+00 -6.737202E-01 -3.026158E-01
|
|
0.0880237800 3.660178E-03 1.186307E+00 6.023163E-01 -3.914524E-02 -8.790034E-01
|
|
2 2 2 3 2
|
|
1.1658442200 -3.267863E-01 2.869218E-01
|
|
0.4177928500 -5.307037E-01 5.931853E-01
|
|
0.1271698300 -3.655389E-01 -1.076436E+00
|
|
|
|
Re (4sp3d) min-scan min-scan-q15 sv-scan sv-scan-q15
|
|
2
|
|
1 0 1 4 3 2
|
|
2.9810608900 8.181189E-01 -2.694159E-01 1.996950E+00 3.558203E-01 -5.005609E-01
|
|
1.6559105000 -8.998087E-01 3.612087E-01 -4.372778E+00 -6.721606E-01 1.163582E+00
|
|
0.5982611500 -7.574322E-01 5.071312E-01 2.703389E+00 -6.440152E-01 -3.950117E-01
|
|
0.0936308800 3.579332E-03 -1.185147E+00 -6.356122E-01 -3.424681E-02 -8.486697E-01
|
|
2 2 2 3 2
|
|
1.2800585700 -3.269019E-01 2.786449E-01
|
|
0.4711043600 -5.355785E-01 5.987676E-01
|
|
0.1456896500 -3.516243E-01 -1.089389E+00
|
|
|
|
Os (4sp3d) min-scan min-scan-q16 sv-scan sv-scan-q16
|
|
2
|
|
1 0 1 4 3 2
|
|
3.1187215900 8.247987E-01 -2.598272E-01 1.906635E+00 3.478970E-01 5.143414E-01
|
|
1.7011162000 -9.384277E-01 3.699254E-01 -4.332723E+00 -6.825708E-01 -1.389760E+00
|
|
0.6281196700 -7.240004E-01 4.887434E-01 2.774220E+00 -6.262692E-01 1.285403E+00
|
|
0.0991349600 3.469818E-03 -1.183435E+00 -6.542077E-01 -3.120606E-02 -1.090100E+00
|
|
2 2 2 3 2
|
|
1.3759032400 -3.334657E-01 1.245824E-01
|
|
0.5169289700 -5.372441E-01 7.586387E-01
|
|
0.1623292300 -3.362178E-01 -1.158730E+00
|
|
|
|
Ir (4sp3d) min-scan min-scan-q17 sv-scan sv-scan-q17
|
|
2
|
|
1 0 1 4 3 2
|
|
3.2447603000 8.555498E-01 -2.517368E-01 1.863785E+00 3.514495E-01 5.351215E-01
|
|
1.7842245700 -9.856108E-01 3.683077E-01 -4.314155E+00 -6.947484E-01 -1.440869E+00
|
|
0.6647922200 -7.056619E-01 4.814161E-01 2.785019E+00 -6.190181E-01 1.313607E+00
|
|
0.1044789900 2.973725E-03 -1.181232E+00 -6.548966E-01 -2.930746E-02 -1.085549E+00
|
|
2 2 2 3 2
|
|
1.4982771100 -3.292638E-01 1.009316E-01
|
|
0.5735133400 -5.415682E-01 7.845667E-01
|
|
0.1815905200 -3.301854E-01 -1.171826E+00
|
|
|
|
Pt (4sp3d) min-scan min-scan-q18 sv-scan sv-scan-q18
|
|
2
|
|
1 0 1 4 3 2
|
|
2.6805625900 5.287017E+00 2.189596E+00 -1.613335E+01 2.259375E+00 5.151208E+00
|
|
2.4000300500 -5.408276E+00 -2.335572E+00 1.852715E+01 -2.584561E+00 -6.220710E+00
|
|
0.7261396000 -6.849646E-01 -4.088570E-01 -2.811133E+00 -6.454193E-01 1.431972E+00
|
|
0.1094292400 -3.556724E-03 1.159192E+00 6.565971E-01 -2.664804E-02 -9.962266E-01
|
|
2 2 2 3 2
|
|
1.1854876900 -5.298958E-01 2.217679E-01
|
|
0.4105192000 -4.749973E-01 5.157255E-01
|
|
0.1371522200 -1.883169E-01 -1.167440E+00
|
|
|
|
Au (4sp3d) min-scan min-scan-q19 sv-scan sv-scan-q19
|
|
2
|
|
1 0 1 4 3 2
|
|
2.8328527600 5.526346E+00 -2.206980E+00 1.653049E+01 2.314413E+00 5.265607E+00
|
|
2.5447317100 -5.653578E+00 2.352771E+00 -1.892319E+01 -2.653408E+00 -6.341233E+00
|
|
0.7701900700 -6.772047E-01 4.016746E-01 2.798555E+00 -6.359202E-01 1.430038E+00
|
|
0.1140481900 -3.503429E-03 -1.154944E+00 -6.467081E-01 -2.540081E-02 -9.863300E-01
|
|
2 2 2 3 2
|
|
1.2470265300 -5.461160E-01 2.154722E-01
|
|
0.4339041200 -4.667246E-01 5.091223E-01
|
|
0.1460084300 -1.746601E-01 -1.172833E+00
|
|
|
|
Hg (4sp3d) min-scan min-scan-q12 sv-scan sv-scan-q12
|
|
2
|
|
1 0 1 4 2 1
|
|
1.9361355000 1.474378E-01 -1.898397E-01 1.733534E-02
|
|
0.9892017300 -4.931161E-01 6.436400E-01 -8.082138E-02
|
|
0.1675195800 7.264529E-01 -2.125225E+00 2.635642E-01
|
|
0.0593280800 4.771151E-01 1.850089E+00 8.067889E-01
|
|
2 2 2 3 2
|
|
1.4710362500 -4.747122E-01 7.417533E-02
|
|
0.5630206200 -4.857324E-01 7.459885E-01
|
|
0.1910074100 -2.226475E-01 -1.239361E+00
|
|
|
|
Tl (4sp3d) min-scan min-scan-q13 sv-scan sv-scan-q13
|
|
2
|
|
1 0 1 4 2 2
|
|
1.5158591500 1.539939E+00 -1.513391E+00 3.340729E-01 -5.809166E-01
|
|
1.3558663100 -1.891358E+00 1.851915E+00 -3.925714E-01 6.852873E-01
|
|
0.1660322400 9.400822E-01 -1.707829E+00 4.850501E-01 -1.315371E+00
|
|
0.0506121500 2.616644E-01 1.666307E+00 6.295506E-01 1.190382E+00
|
|
2 2 2 3 2
|
|
1.5294754800 -5.131876E-01 -1.406826E-01
|
|
0.5982116200 -4.695842E-01 1.006066E+00
|
|
0.2170743400 -1.788638E-01 -1.361095E+00
|
|
|
|
Pb (4sp3d) min-scan min-scan-q14 sv-scan sv-scan-q14
|
|
2
|
|
1 0 1 4 2 2
|
|
1.6460530800 1.683961E+00 -1.574537E+00 3.396182E-01 -5.331158E-01
|
|
1.4723329700 -2.061215E+00 1.926450E+00 -4.240852E-01 6.606152E-01
|
|
0.1874312200 9.873251E-01 -1.742655E+00 5.620047E-01 -1.314703E+00
|
|
0.0584074800 2.263902E-01 1.703482E+00 5.584848E-01 1.245786E+00
|
|
2 2 2 3 2
|
|
1.8413218800 -4.322917E-01 -2.291087E-01
|
|
0.7831317400 -5.040545E-01 1.177162E+00
|
|
0.2917527200 -2.146488E-01 -1.408383E+00
|
|
|
|
Bi (4sp3d) min-scan min-scan-q15 sv-scan sv-scan-q15
|
|
2
|
|
1 0 1 4 2 2
|
|
1.7739890000 1.800233E+00 -1.691684E+00 3.609115E-01 -5.346647E-01
|
|
1.5858553500 -2.203579E+00 2.072434E+00 -4.554886E-01 6.689586E-01
|
|
0.2132741200 1.012987E+00 -1.824799E+00 6.035067E-01 -1.336718E+00
|
|
0.0687960200 2.162185E-01 1.757959E+00 5.167185E-01 1.295226E+00
|
|
2 2 2 3 2
|
|
1.9869766000 -4.307853E-01 -2.556327E-01
|
|
0.8707728000 -5.053544E-01 1.242145E+00
|
|
0.3356417900 -2.038187E-01 -1.452507E+00
|
|
|
|
Po (3s3p) min-scan min-scan-q6
|
|
3
|
|
1 0 0 3 1
|
|
0.6250991800 -3.842047E+00
|
|
0.5498915900 3.930783E+00
|
|
0.1463181000 7.505591E-01
|
|
2 1 1 3 1
|
|
1.1034082000 -9.741046E-02
|
|
0.2409395100 6.378863E-01
|
|
0.0787137800 4.864292E-01
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|
|
|
|
Po (3s3p) sv-scan sv-scan-q6
|
|
3
|
|
1 0 0 3 2
|
|
0.6250991800 -3.842047E+00 1.192756E+01
|
|
0.5498915900 3.930783E+00 -1.377463E+01
|
|
0.1463181000 7.505591E-01 1.908794E+00
|
|
2 1 1 3 2
|
|
1.1034082000 -9.741046E-02 1.237590E-01
|
|
0.2409395100 6.378863E-01 -1.340226E+00
|
|
0.0787137800 4.864292E-01 1.317713E+00
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|
|
|
|
At (3s3p) min-scan min-scan-q7
|
|
3
|
|
1 0 0 3 1
|
|
0.6477267100 -5.169620E+00
|
|
0.5819367500 5.312715E+00
|
|
0.1560509900 6.869875E-01
|
|
2 1 1 3 1
|
|
1.0948431900 -1.529446E-01
|
|
0.2894822500 6.462958E-01
|
|
0.0946053200 5.078024E-01
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|
|
|
|
At (3s3p) sv-scan sv-scan-q7
|
|
3
|
|
1 0 0 3 2
|
|
0.6477267100 -5.169620E+00 1.499689E+01
|
|
0.5819367500 5.312715E+00 -1.687140E+01
|
|
0.1560509900 6.869875E-01 1.990342E+00
|
|
2 1 1 3 2
|
|
1.0948431900 -1.529446E-01 2.292364E-01
|
|
0.2894822500 6.462958E-01 -1.444652E+00
|
|
0.0946053200 5.078024E-01 1.335483E+00
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|
|
|
|
Rn (3s3p) min-scan min-scan-q8
|
|
3
|
|
1 0 0 3 1
|
|
0.6913067700 -5.442919E+00
|
|
0.6214403600 5.611550E+00
|
|
0.1698753400 6.574221E-01
|
|
2 1 1 3 1
|
|
1.1417798400 -1.666300E-01
|
|
0.3251461100 6.619896E-01
|
|
0.1074717600 5.013081E-01
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|
|
|
|
Rn (3s3p) sv-scan sv-scan-q8
|
|
3
|
|
1 0 0 3 2
|
|
0.6913067700 -5.442919E+00 1.519655E+01
|
|
0.6214403600 5.611550E+00 -1.710963E+01
|
|
0.1698753400 6.574221E-01 2.042581E+00
|
|
2 1 1 3 2
|
|
1.1417798400 -1.666300E-01 2.540108E-01
|
|
0.3251461100 6.619896E-01 -1.484305E+00
|
|
0.1074717600 5.013081E-01 1.356468E+00
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|
|
|
|
|
|
|
|
#
|
|
# MINBAS for
|
|
# HGH Pseudopotentials optimized for PBE0
|
|
#
|
|
# &METHOD
|
|
# METHOD_TYPE KOHN-SHAM
|
|
# RELATIVISTIC DKH(3)
|
|
# &XC
|
|
# &XC_FUNCTIONAL PBE0
|
|
# &END XC_FUNCTIONAL
|
|
# &END XC
|
|
# &END METHOD
|
|
#
|
|
# &POTENTIAL
|
|
# CONFINEMENT_TYPE BARRIER
|
|
# CONFINEMENT 200. 4.0 12.0
|
|
# &END POTENTIAL
|
|
#
|
|
# &POWELL
|
|
# WEIGHT_PSIR0 0.0
|
|
# TARGET_POT_SEMICORE [eV] 0.003000
|
|
# TARGET_POT_VALENCE [eV] 0.000300
|
|
# TARGET_POT_VIRTUAL [eV] 0.003000
|
|
# &END
|
|
#
|
|
# Pseudopotential form
|
|
#
|
|
# Atom Zcore Zval NC NPS NPP NPD NPF
|
|
# 1 H 0 1 2 0 0 0 0
|
|
# 2 He 0 2 2 0 0 0 0
|
|
# 3 Li 2 1 2 1 1 0 0
|
|
# 4 Be 2 2 2 1 1 0 0
|
|
# 5 B 2 3 2 1 0 0 0
|
|
# 6 C 2 4 2 1 0 0 0
|
|
# 7 N 2 5 2 1 0 0 0
|
|
# 8 O 2 6 2 1 0 0 0
|
|
# 9 F 2 7 2 1 0 0 0
|
|
# 10 Ne 2 8 3 2 1 0 0
|
|
# 11 Na 2 9 2 1 1 0 0
|
|
# 12 Mg 2 10 2 1 1 0 0
|
|
# 13 Al 10 3 1 2 1 0 0
|
|
# 14 Si 10 4 1 2 1 0 0
|
|
# 15 P 10 5 1 2 1 0 0
|
|
# 16 S 10 6 1 2 1 0 0
|
|
# 17 Cl 10 7 1 2 1 0 0
|
|
# 18 Ar 10 8 1 2 1 0 0
|
|
# 19 K 10 9 2 2 2 0 0
|
|
# 20 Ca 10 10 2 2 2 1 0
|
|
# 21 Sc 10 11 2 2 2 1 0
|
|
# 22 Ti 10 12 2 2 2 1 0
|
|
# 23 V 10 13 2 2 2 1 0
|
|
# 24 Cr 10 14 2 2 2 1 0
|
|
# 25 Mn 10 15 2 2 2 1 0
|
|
# 26 Fe 10 16 2 2 2 1 0
|
|
# 27 Co 10 17 2 2 2 1 0
|
|
# 28 Ni 10 18 2 2 2 1 0
|
|
# 29 Cu 10 19 2 2 2 1 0
|
|
# 30 Zn 10 20 2 2 2 1 0
|
|
# 31 Ga 18 13 0 3 2 1 0
|
|
# 32 Ge 28 4 0 3 2 1 0
|
|
# 33 As 28 5 0 3 2 1 0
|
|
# 34 Se 28 6 2 3 2 1 0
|
|
# 35 Br 28 7 1 3 2 1 0
|
|
# 36 Kr 28 8 0 3 2 1 0
|
|
# 37 Rb 28 9 2 2 2 1 0
|
|
# 38 Sr 28 10 2 2 2 1 0
|
|
# 39 Y 28 11 3 2 2 2 0
|
|
# 40 Zr 28 12 2 2 2 2 0
|
|
# 41 Nb 28 13 2 2 2 2 0
|
|
# 42 Mo 28 14 2 2 2 2 0
|
|
# 43 Tc 28 15 2 2 2 2 0
|
|
# 44 Ru 28 16 2 2 2 2 0
|
|
# 45 Rh 28 17 2 2 2 2 0
|
|
# 46 Pd 28 18 2 2 2 2 0
|
|
# 47 Ag 28 19 3 2 2 2 0
|
|
# 48 Cd 28 20 3 2 2 2 0
|
|
# 49 In 36 13 1 3 2 2 0
|
|
# 50 Sn 46 4 1 3 2 1 0
|
|
# 51 Sb 46 5 1 3 2 1 0
|
|
# 52 Te 46 6 1 3 2 1 0
|
|
# 53 I 46 7 1 3 2 1 0
|
|
# 54 Xe 46 8 1 3 2 1 0
|
|
# 55 Cs 46 9 2 2 2 1 1
|
|
# 56 Ba 46 10 2 2 2 1 1
|
|
# 57 La 46 11 3 2 2 1 1
|
|
# 58 Ce 46 12 2 2 2 1 1
|
|
# 59 Pr 46 13 2 2 2 1 1
|
|
# 60 Nd 46 14 2 2 2 1 1
|
|
# 61 Pm 46 15 2 2 2 1 1
|
|
# 62 Sm 46 16 2 2 2 1 1
|
|
# 63 Eu 46 17 2 2 2 1 1
|
|
# 64 Gd 46 18 2 2 2 1 1
|
|
# 65 Tb 46 19 2 2 2 1 1
|
|
# 66 Dy 46 20 2 2 2 1 1
|
|
# 67 Ho 46 21 2 2 2 1 1
|
|
# 68 Er 46 22 2 2 2 1 1
|
|
# 69 Tm 46 23 2 2 2 1 1
|
|
# 70 Yb 46 24 2 2 2 1 1
|
|
# 71 Lu 46 25 2 2 2 1 1
|
|
# 72 Hf 60 12 2 3 2 2 0
|
|
# 73 Ta 60 13 2 3 2 2 0
|
|
# 74 W 60 14 2 3 2 2 0
|
|
# 75 Re 60 15 2 3 2 2 0
|
|
# 76 Os 60 16 2 3 2 2 0
|
|
# 77 Ir 60 17 2 3 2 2 0
|
|
# 78 Pt 60 18 2 3 2 2 0
|
|
# 79 Au 60 19 2 3 3 2 0
|
|
# 80 Hg 68 12 1 2 2 2 0
|
|
# 81 Tl 68 13 1 2 2 2 0
|
|
# 82 Pb 68 14 1 2 2 2 0
|
|
# 83 Bi 68 15 1 2 2 2 0
|
|
# 84 Po 78 6 1 3 2 1 0
|
|
# 85 At 78 7 1 3 2 1 0
|
|
# 86 Rn 78 8 1 3 2 1 0
|
|
#
|
|
######################################################
|
|
#
|
|
# BASIS SET Structure
|
|
#
|
|
# Atom Primitives min-bas sv-bas pol-bas
|
|
# 1 H 3s 1s 2s
|
|
# 2 He 3s 1s 2s+ 1p
|
|
# 3 Li 3s 1s+ 2s+ 1p
|
|
# 4 Be 3s 1s+ 2s+ 1p
|
|
# 5 B 3s3p 1s1p 2s2p+ 1d
|
|
# 6 C 3s3p 1s1p 2s2p+ 1d
|
|
# 7 N 3s3p 1s1p 2s2p+ 1d
|
|
# 8 O 3s3p 1s1p 2s2p+ 1d
|
|
# 9 F 3s3p 1s1p 2s2p+ 1d
|
|
# 10 Ne 3s3p 1s1p 2s2p+ 1d
|
|
# 11 Na 6s3p 2s1p+ 3s1p+ 1p
|
|
# 12 Mg 6s3p 2s1p+ 3s1p+ 1p
|
|
# 13 Al 3s3p 1s1p+ 2s2p+ 1d
|
|
# 14 Si 3s3p 1s1p+ 2s2p+ 1d
|
|
# 15 P 3s3p 1s1p+ 2s2p+ 1d
|
|
# 16 S 3s3p 1s1p+ 2s2p+ 1d
|
|
# 17 Cl 3s3p 1s1p+ 2s2p+ 1d
|
|
# 18 Ar 3s3p 1s1p+ 2s2p+ 1d
|
|
# 19 K 5s3p 3s1p 3s2p
|
|
# 20 Ca 6s3p 3s1p 3s2p
|
|
# 21 Sc 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 22 Ti 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 23 V 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 24 Cr 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 25 Mn 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 26 Fe 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 27 Co 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 28 Ni 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 29 Cu 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 30 Zn 5spd 3s1p2d 3s2p2d+ 1p
|
|
# 31 Ga 5spd 2s2p1d 2s2p2d
|
|
# 32 Ge 3s3p 1s1p+ 2s2p+ 1d
|
|
# 33 As 3s3p 1s1p+ 2s2p+ 1d
|
|
# 34 Se 3s3p 1s1p+ 2s2p+ 1d
|
|
# 35 Br 3s3p 1s1p+ 2s2p+ 1d
|
|
# 36 Kr 3s3p 1s1p+ 2s2p+ 1d
|
|
# 37 Rb 5s3p 3s1p 3s2p
|
|
# 38 Sr 6s3p 3s1p 3s2p
|
|
# 39 Y 4sp3d 3s2p2d ----
|
|
# 40 Zr 4sp3d 3s2p2d ----
|
|
# 41 Nb 4sp3d 3s2p2d ----
|
|
# 42 Mo 4sp3d 3s2p2d ----
|
|
# 43 Tc 4sp3d 3s2p2d ----
|
|
# 44 Ru 4sp3d 3s2p2d ----
|
|
# 45 Rh 4sp3d 3s2p2d ----
|
|
# 46 Pd 4sp3d 3s2p2d ----
|
|
# 47 Ag 4sp3d 3s2p2d ----
|
|
# 48 Cd 4sp3d 3s2p2d ----
|
|
# 49 In 4sp3d 2s2p2d ----
|
|
# 50 Sn 3s3p 1s1p+ 2s2p+ 1d
|
|
# 51 Sb 3s3p 1s1p+ 2s2p+ 1d
|
|
# 52 Te 3s3p 1s1p+ 2s2p+ 1d
|
|
# 53 I 3s3p 1s1p+ 2s2p+ 1d
|
|
# 54 Xe 3s3p 1s1p+ 2s2p+ 1d
|
|
# 55 Cs 5s3p 3s1p 3s2p
|
|
# 56 Ba 6s3p 3s1p 3s2p
|
|
# 57 La 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 58 Ce 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 59 Pr 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 60 Nd 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 61 Pm 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 62 Sm 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 63 Eu 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 64 Gd 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 65 Tb 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 66 Dy 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 67 Ho 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 68 Er 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 69 Tm 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 70 Yb 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 71 Lu 4sp4df 3s2p1d1f 3s2p2d2f
|
|
# 72 Hf 4sp3d 3s2p2d ---
|
|
# 73 Ta 4sp3d 3s2p2d ---
|
|
# 74 W 4sp3d 3s2p2d ---
|
|
# 75 Re 4sp3d 3s2p2d ---
|
|
# 76 Os 4sp3d 3s2p2d ---
|
|
# 77 Ir 4sp3d 3s2p2d ---
|
|
# 78 Pt 4sp3d 3s2p2d ---
|
|
# 79 Au 4sp3d 3s2p2d ---
|
|
# 80 Hg 4sp3d 2s2p2d ---
|
|
# 81 Tl 4sp3d 2s2p2d ---
|
|
# 82 Pb 4sp3d 2s2p2d ---
|
|
# 83 Bi 4sp3d 2s2p2d ---
|
|
# 84 Po 3s3p 1s1p+ 2s2p+ 1d
|
|
# 85 At 3s3p 1s1p+ 2s2p+ 1d
|
|
# 86 Rn 3s3p 1s1p+ 2s2p+ 1d
|
|
#
|
|
######################################################
|
|
|
|
H (3s) min-pbe0 min-pbe0-q1
|
|
1
|
|
1 0 0 3 1
|
|
7.2406759800 3.517507E-02
|
|
1.3214493300 2.043617E-01
|
|
0.2349263800 8.514591E-01
|
|
|
|
H (3s) sv-pbe0 sv-pbe0-q1
|
|
1
|
|
1 0 0 3 2
|
|
7.2406759800 3.517507E-02 -2.324057E-03
|
|
1.3214493300 2.043617E-01 -1.233600E+00
|
|
0.2349263800 8.514591E-01 9.321799E-01
|
|
|
|
He (3s) min-pbe0 min-pbe0-q2
|
|
1
|
|
1 0 0 3 1
|
|
7.9534795700 1.317506E-01
|
|
1.4767919900 4.568539E-01
|
|
0.3133690700 5.666162E-01
|
|
|
|
He (3s) sv-pbe0 sv-pbe0-q2
|
|
2
|
|
1 0 0 3 2
|
|
7.9534795700 1.317506E-01 -1.446689E-01
|
|
1.4767919900 4.568539E-01 -1.075299E+00
|
|
0.3133690700 5.666162E-01 1.179573E+00
|
|
2 1 1 1 1
|
|
1.00000000 1.0000000
|
|
|
|
Li (3s) min-pbe0 min-pbe0-q1
|
|
2
|
|
1 0 0 3 1
|
|
0.7475198500 -1.228049E-01
|
|
0.0596451700 6.935788E-01
|
|
0.0211631600 3.836316E-01
|
|
2 1 1 2 1
|
|
0.4500000000 0.3710000000
|
|
0.1000000000 1.0000000000
|
|
|
|
Li (3s) sv-pbe0 sv-pbe0-q1
|
|
2
|
|
1 0 0 3 2
|
|
0.7475198500 -1.228049E-01 1.195077E-01
|
|
0.0596451700 6.935788E-01 -1.725094E+00
|
|
0.0211631600 3.836316E-01 1.755133E+00
|
|
2 1 1 2 1
|
|
0.4500000000 0.3710000000
|
|
0.1000000000 1.0000000000
|
|
|
|
Be (3s) min-pbe0 min-pbe0-q2
|
|
1
|
|
1 0 0 3 1
|
|
1.5526737300 -1.522395E-01
|
|
0.1632842600 6.195119E-01
|
|
0.0550099200 4.790779E-01
|
|
|
|
Be (3s) sv-pbe0 sv-pbe0-q2
|
|
1
|
|
1 0 0 3 2
|
|
1.5526737300 -1.522395E-01 1.715133E-01
|
|
0.1632842600 6.195119E-01 -1.732859E+00
|
|
0.0550099200 4.790779E-01 1.675842E+00
|
|
|
|
B (3s3p) min-pbe0 min-pbe0-q3
|
|
2
|
|
1 0 0 3 1
|
|
2.8376314500 -1.421328E-01
|
|
0.2854305100 6.418523E-01
|
|
0.0933722100 4.550812E-01
|
|
1 1 1 3 1
|
|
1.9480249700 1.418569E-01
|
|
0.4074582500 4.888180E-01
|
|
0.0921010400 5.898083E-01
|
|
|
|
B (3s3p) sv-pbe0 sv-pbe0-q3
|
|
3
|
|
1 0 0 3 2
|
|
2.8376314500 -1.421328E-01 1.636054E-01
|
|
0.2854305100 6.418523E-01 -1.675583E+00
|
|
0.0933722100 4.550812E-01 1.643319E+00
|
|
1 1 1 3 2
|
|
1.9480249700 1.418569E-01 -1.614872E-01
|
|
0.4074582500 4.888180E-01 -9.087500E-01
|
|
0.0921010400 5.898083E-01 1.000658E+00
|
|
3 2 2 1 1
|
|
0.500000000 1.000000000
|
|
|
|
C (3s3p) min-pbe0 min-pbe0-q4
|
|
2
|
|
1 0 0 3 1
|
|
4.4355529600 -1.434887E-01
|
|
0.4522658600 6.312505E-01
|
|
0.1438930100 4.689159E-01
|
|
1 1 1 3 1
|
|
3.0409927700 1.577671E-01
|
|
0.6690063900 4.948004E-01
|
|
0.1517789300 5.720666E-01
|
|
|
|
C (3s3p) sv-pbe0 sv-pbe0-q4
|
|
3
|
|
1 0 0 3 2
|
|
4.4355529600 -1.434887E-01 1.648252E-01
|
|
0.4522658600 6.312505E-01 -1.646592E+00
|
|
0.1438930100 4.689159E-01 1.606066E+00
|
|
1 1 1 3 2
|
|
3.0409927700 1.577671E-01 -1.715304E-01
|
|
0.6690063900 4.948004E-01 -8.853903E-01
|
|
0.1517789300 5.720666E-01 1.010165E+00
|
|
3 2 2 1 1
|
|
0.800000000 1.000000000
|
|
|
|
N (3s3p) min-pbe0 min-pbe0-q5
|
|
2
|
|
1 0 0 3 1
|
|
6.2992827400 -1.445985E-01
|
|
0.6514971300 6.249079E-01
|
|
0.2027880100 4.779504E-01
|
|
1 1 1 3 1
|
|
4.4423678000 1.641879E-01
|
|
0.9970630600 4.975264E-01
|
|
0.2250142200 5.652968E-01
|
|
|
|
N (3s3p) sv-pbe0 sv-pbe0-q5
|
|
3
|
|
1 0 0 3 2
|
|
6.2992827400 -1.445985E-01 1.664976E-01
|
|
0.6514971300 6.249079E-01 -1.625039E+00
|
|
0.2027880100 4.779504E-01 1.578601E+00
|
|
1 1 1 3 2
|
|
4.4423678000 1.641879E-01 -1.746455E-01
|
|
0.9970630600 4.975264E-01 -8.736810E-01
|
|
0.2250142200 5.652968E-01 1.011320E+00
|
|
3 2 2 1 1
|
|
1.000000000 1.000000000
|
|
|
|
O (3s3p) min-pbe0 min-pbe0-q6
|
|
2
|
|
1 0 0 3 1
|
|
8.5324154900 -1.443972E-01
|
|
0.8843329800 6.199397E-01
|
|
0.2703690000 4.845087E-01
|
|
1 1 1 3 1
|
|
6.0650426900 1.701251E-01
|
|
1.3803355300 4.995777E-01
|
|
0.3101097900 5.595573E-01
|
|
|
|
O (3s3p) sv-pbe0 sv-pbe0-q6
|
|
3
|
|
1 0 0 3 2
|
|
8.5324154900 -1.443972E-01 1.667547E-01
|
|
0.8843329800 6.199397E-01 -1.606442E+00
|
|
0.2703690000 4.845087E-01 1.556657E+00
|
|
1 1 1 3 2
|
|
6.0650426900 1.701251E-01 -1.779207E-01
|
|
1.3803355300 4.995777E-01 -8.632786E-01
|
|
0.3101097900 5.595573E-01 1.012165E+00
|
|
3 2 2 1 1
|
|
1.200000000 1.000000000
|
|
|
|
F (3s3p) min-pbe0 min-pbe0-q7
|
|
2
|
|
1 0 0 3 1
|
|
10.9326996600 -1.447300E-01
|
|
1.1481375600 6.168193E-01
|
|
0.3461359900 4.894243E-01
|
|
1 1 1 3 1
|
|
8.0541752500 1.703570E-01
|
|
1.8385912700 5.005346E-01
|
|
0.4100623400 5.593600E-01
|
|
|
|
F (3s3p) sv-pbe0 sv-pbe0-q7
|
|
3
|
|
1 0 0 3 2
|
|
10.9326996600 -1.447300E-01 1.678834E-01
|
|
1.1481375600 6.168193E-01 -1.593808E+00
|
|
0.3461359900 4.894243E-01 1.540432E+00
|
|
1 1 1 3 2
|
|
8.0541752500 1.703570E-01 -1.769487E-01
|
|
1.8385912700 5.005346E-01 -8.604479E-01
|
|
0.4100623400 5.593600E-01 1.009850E+00
|
|
3 2 2 1 1
|
|
1.400000000 1.000000000
|
|
|
|
Ne (3s3p) min-pbe0 min-pbe0-q8
|
|
2
|
|
1 0 0 3 1
|
|
13.9465342600 -1.429326E-01
|
|
1.4473449300 6.136792E-01
|
|
0.4308555600 4.928056E-01
|
|
1 1 1 3 1
|
|
10.2617785900 1.743761E-01
|
|
2.3521442400 5.011417E-01
|
|
0.5218955800 5.568504E-01
|
|
|
|
Ne (3s3p) sv-pbe0 sv-pbe0-q8
|
|
3
|
|
1 0 0 3 2
|
|
13.9465342600 -1.429326E-01 1.651796E-01
|
|
1.4473449300 6.136792E-01 -1.578366E+00
|
|
0.4308555600 4.928056E-01 1.525225E+00
|
|
1 1 1 3 2
|
|
10.2617785900 1.743761E-01 -1.793706E-01
|
|
2.3521442400 5.011417E-01 -8.535436E-01
|
|
0.5218955800 5.568504E-01 1.008988E+00
|
|
3 2 2 1 1
|
|
1.880000000 1.000000000
|
|
|
|
Na (5s3p) min-pbe0 min-pbe0-q9
|
|
3
|
|
1 0 0 5 2
|
|
15.9956736800 1.609143E-01 2.778297E-02
|
|
2.1176548200 -4.811741E-01 -9.484737E-02
|
|
0.3492284400 -1.364597E-01 -5.866689E-02
|
|
0.8301904300 -4.999695E-01 -1.587378E-01
|
|
0.0416918900 -8.076686E-04 1.047904E+00
|
|
1 1 1 3 1
|
|
13.3382091300 1.791368E-01
|
|
3.1993736800 5.004022E-01
|
|
0.7698134300 5.394195E-01
|
|
3 1 1 1 1
|
|
0.0520000000 1.0000000
|
|
|
|
Na (5s3p) sv-pbe0 sv-pbe0-q9
|
|
3
|
|
1 0 0 5 3
|
|
15.9956736800 1.609143E-01 2.778297E-02 -5.752645E-02
|
|
2.1176548200 -4.811741E-01 -9.484737E-02 -8.375571E-02
|
|
0.3492284400 -1.364597E-01 -5.866689E-02 -2.467278E+00
|
|
0.8301904300 -4.999695E-01 -1.587378E-01 1.993139E+00
|
|
0.0416918900 -8.076686E-04 1.047904E+00 6.369593E-01
|
|
1 1 1 3 1
|
|
13.3382091300 1.791368E-01
|
|
3.1993736800 5.004022E-01
|
|
0.7698134300 5.394195E-01
|
|
3 1 1 1 1
|
|
0.0520000000 1.0000000
|
|
|
|
Mg (6s3p) min-pbe0 min-pbe0-q10
|
|
3
|
|
1 0 0 6 2
|
|
19.6381093000 1.669413E-01 3.730695E-02
|
|
2.5381973200 -5.142629E-01 -1.429746E-01
|
|
0.9957301400 -5.081618E-01 -2.051047E-01
|
|
0.3894914300 -9.469315E-02 -1.037964E-01
|
|
0.1239499900 3.548894E-03 5.807924E-01
|
|
0.0460788100 -1.088937E-03 5.765598E-01
|
|
1 1 1 3 1
|
|
16.8805972600 1.718384E-01
|
|
4.1831630800 5.015703E-01
|
|
1.0586109700 5.329930E-01
|
|
3 1 1 1 1
|
|
0.18914796195 1.0000000000
|
|
|
|
Mg (6s3p) sv-pbe0 sv-pbe0-q10
|
|
3
|
|
1 0 0 6 3
|
|
19.6381093000 1.669413E-01 3.730695E-02 -4.038552E-02
|
|
2.5381973200 -5.142629E-01 -1.429746E-01 1.696573E-01
|
|
0.9957301400 -5.081618E-01 -2.051047E-01 1.925036E-01
|
|
0.3894914300 -9.469315E-02 -1.037964E-01 2.854465E-01
|
|
0.1239499900 3.548894E-03 5.807924E-01 -2.246118E+00
|
|
0.0460788100 -1.088937E-03 5.765598E-01 1.908087E+00
|
|
1 1 1 3 2
|
|
16.8805972600 1.718384E-01 -1.691375E-01
|
|
4.1831630800 5.015703E-01 -9.064832E-01
|
|
1.0586109700 5.329930E-01 1.075930E+00
|
|
3 1 1 1 1
|
|
0.18914796195 1.0000000000
|
|
|
|
Al (3s3p) min-pbe0 min-pbe0-q3
|
|
3
|
|
1 0 0 3 1
|
|
1.0089448900 -2.298532E-01
|
|
0.1660426400 7.241797E-01
|
|
0.0608459000 4.165589E-01
|
|
1 1 1 3 1
|
|
0.3072767200 8.605374E-02
|
|
0.1660426400 4.535026E-01
|
|
0.0499953000 5.785180E-01
|
|
3 2 2 1 1
|
|
0.30000000000 1.0000000000
|
|
|
|
Al (3s3p) sv-pbe0 sv-pbe0-q3
|
|
3
|
|
1 0 0 3 2
|
|
1.0089448900 -2.298532E-01 2.802487E-01
|
|
0.1660426400 7.241797E-01 -1.979069E+00
|
|
0.0608459000 4.165589E-01 1.862557E+00
|
|
1 1 1 3 2
|
|
0.3072767200 8.605374E-02 4.895977E-02
|
|
0.1660426400 4.535026E-01 -1.255701E+00
|
|
0.0499953000 5.785180E-01 1.215119E+00
|
|
3 2 2 1 1
|
|
0.30000000000 1.0000000000
|
|
|
|
Si (3s3p) min-pbe0 min-pbe0-q4
|
|
3
|
|
1 0 0 3 1
|
|
1.3051534300 -2.619230E-01
|
|
0.2410466700 7.080247E-01
|
|
0.0890476500 4.523526E-01
|
|
1 1 1 3 1
|
|
0.3159398800 3.877218E-01
|
|
0.1265927800 4.498773E-01
|
|
0.0498683300 2.923492E-01
|
|
3 2 2 1 1
|
|
0.35000000000 1.0000000000
|
|
|
|
Si (3s3p) sv-pbe0 sv-pbe0-q4
|
|
3
|
|
1 0 0 3 2
|
|
1.3051534300 -2.619230E-01 3.409219E-01
|
|
0.2410466700 7.080247E-01 -2.074031E+00
|
|
0.0890476500 4.523526E-01 1.889988E+00
|
|
1 1 1 3 2
|
|
0.3159398800 3.877218E-01 -4.440609E-01
|
|
0.1265927800 4.498773E-01 -6.601528E-01
|
|
0.0498683300 2.923492E-01 1.294303E+00
|
|
3 2 2 1 1
|
|
0.35000000000 1.0000000000
|
|
|
|
P (3s3p) min-pbe0 min-pbe0-q5
|
|
3
|
|
1 0 0 3 1
|
|
1.5897731000 -2.835752E-01
|
|
0.3257025900 7.045112E-01
|
|
0.1191881900 4.738933E-01
|
|
1 1 1 3 1
|
|
0.4114425900 -4.459937E-01
|
|
0.1499312600 -4.905882E-01
|
|
0.0552185200 -1.949639E-01
|
|
3 2 2 1 1
|
|
0.45000000000 1.0000000000
|
|
|
|
P (3s3p) sv-pbe0 sv-pbe0-q5
|
|
3
|
|
1 0 0 3 2
|
|
1.5897731000 -2.835752E-01 3.850908E-01
|
|
0.3257025900 7.045112E-01 -2.121962E+00
|
|
0.1191881900 4.738933E-01 1.886598E+00
|
|
1 1 1 3 2
|
|
0.4114425900 -4.459937E-01 5.082560E-01
|
|
0.1499312600 -4.905882E-01 4.028117E-01
|
|
0.0552185200 -1.949639E-01 -1.174524E+00
|
|
3 2 2 1 1
|
|
0.45000000000 1.0000000000
|
|
|
|
S (3s3p) min-pbe0 min-pbe0-q6
|
|
3
|
|
1 0 0 3 1
|
|
1.9053518100 -3.049024E-01
|
|
0.4191667200 7.037646E-01
|
|
0.1518206800 4.905891E-01
|
|
1 1 1 3 1
|
|
0.5140767900 -4.819616E-01
|
|
0.1830232900 -4.855725E-01
|
|
0.0666257000 -1.613884E-01
|
|
3 2 2 1 1
|
|
0.55000000000 1.0000000000
|
|
|
|
S (3s3p) sv-pbe0 sv-pbe0-q6
|
|
3
|
|
1 0 0 3 2
|
|
1.9053518100 -3.049024E-01 4.257409E-01
|
|
0.4191667200 7.037646E-01 -2.159159E+00
|
|
0.1518206800 4.905891E-01 1.879776E+00
|
|
1 1 1 3 2
|
|
0.5140767900 -4.819616E-01 5.379044E-01
|
|
0.1830232900 -4.855725E-01 3.007365E-01
|
|
0.0666257000 -1.613884E-01 -1.131953E+00
|
|
3 2 2 1 1
|
|
0.55000000000 1.0000000000
|
|
|
|
Cl (3s3p) min-pbe0 min-pbe0-q7
|
|
3
|
|
1 0 0 3 1
|
|
2.2500115700 -3.192364E-01
|
|
0.5195788900 7.058250E-01
|
|
0.1863529200 5.001530E-01
|
|
1 1 1 3 1
|
|
0.6329559100 -5.019930E-01
|
|
0.2235188900 -4.783163E-01
|
|
0.0812823600 -1.466205E-01
|
|
3 2 2 1 1
|
|
0.65000000000 1.0000000000
|
|
|
|
Cl (3s3p) sv-pbe0 sv-pbe0-q7
|
|
3
|
|
1 0 0 3 2
|
|
2.2500115700 -3.192364E-01 4.530782E-01
|
|
0.5195788900 7.058250E-01 -2.179904E+00
|
|
0.1863529200 5.001530E-01 1.870741E+00
|
|
1 1 1 3 2
|
|
0.6329559100 -5.019930E-01 5.494824E-01
|
|
0.2235188900 -4.783163E-01 2.571792E-01
|
|
0.0812823600 -1.466205E-01 -1.115137E+00
|
|
3 2 2 1 1
|
|
0.65000000000 1.0000000000
|
|
|
|
Ar (3s3p) min-pbe0 min-pbe0-q8
|
|
3
|
|
1 0 0 3 1
|
|
2.6421869400 -3.257162E-01
|
|
0.6245725100 7.096802E-01
|
|
0.2222339400 5.023000E-01
|
|
1 1 1 3 1
|
|
0.7767706900 -5.073567E-01
|
|
0.2744068700 -4.754054E-01
|
|
0.0996198300 -1.435738E-01
|
|
3 2 2 1 1
|
|
0.69600000000 1.0000000000
|
|
|
|
Ar (3s3p) sv-pbe0 sv-pbe0-q8
|
|
3
|
|
1 0 0 3 2
|
|
2.6421869400 -3.257162E-01 4.627321E-01
|
|
0.6245725100 7.096802E-01 -2.181093E+00
|
|
0.2222339400 5.023000E-01 1.860681E+00
|
|
1 1 1 3 2
|
|
0.7767706900 -5.073567E-01 5.451176E-01
|
|
0.2744068700 -4.754054E-01 2.565816E-01
|
|
0.0996198300 -1.435738E-01 -1.116543E+00
|
|
3 2 2 1 1
|
|
0.69600000000 1.0000000000
|
|
|
|
K (5s3p) min-pbe0 min-pbe0-q9
|
|
2
|
|
1 0 0 5 3
|
|
5.4472833400 -1.619441E-01 -2.933759E-02 3.323822E-01
|
|
3.7403481100 4.701785E-01 1.055934E-01 -7.398448E-01
|
|
0.6675842400 -8.067676E-01 -2.645733E-01 2.363780E+00
|
|
0.2502350900 -3.849836E-01 -2.796968E-01 -2.432766E+00
|
|
0.0377253800 -1.402046E-03 1.130342E+00 6.519145E-01
|
|
1 1 1 3 1
|
|
0.9041229000 -5.659208E-01
|
|
0.3264337200 -4.549708E-01
|
|
0.1189313200 -8.471421E-02
|
|
|
|
K (5s3p) sv-pbe0 sv-pbe0-q9
|
|
2
|
|
1 0 0 5 3
|
|
5.4472833400 -1.619441E-01 -2.933759E-02 3.323822E-01
|
|
3.7403481100 4.701785E-01 1.055934E-01 -7.398448E-01
|
|
0.6675842400 -8.067676E-01 -2.645733E-01 2.363780E+00
|
|
0.2502350900 -3.849836E-01 -2.796968E-01 -2.432766E+00
|
|
0.0377253800 -1.402046E-03 1.130342E+00 6.519145E-01
|
|
1 1 1 3 2
|
|
0.9041229000 -5.659208E-01 1.351960E-01
|
|
0.3264337200 -4.549708E-01 7.713217E-01
|
|
0.1189313200 -8.471421E-02 -1.393039E+00
|
|
|
|
Ca (6s3p) min-pbe0 min-pbe0-q10
|
|
2
|
|
1 0 0 6 3
|
|
7.5609289600 -6.497846E-02 -1.108922E-02 8.657593E-04
|
|
3.8572759900 4.133432E-01 1.110511E-01 -1.085962E-01
|
|
0.8742962800 -7.320737E-01 -2.889030E-01 2.304433E-01
|
|
0.3659860000 -4.762875E-01 -3.102982E-01 9.968352E-01
|
|
0.1037621200 -1.815879E-02 1.911877E-01 -3.114265E+00
|
|
0.0439832700 2.167045E-03 9.622720E-01 2.239904E+00
|
|
1 1 1 3 1
|
|
6.8247347600 -2.936883E-02
|
|
1.1560962900 5.930228E-01
|
|
0.3781305000 5.037767E-01
|
|
|
|
Ca (6s3p) sv-pbe0 sv-pbe0-q10
|
|
2
|
|
1 0 0 6 3
|
|
7.5609289600 -6.497846E-02 -1.108922E-02 8.657593E-04
|
|
3.8572759900 4.133432E-01 1.110511E-01 -1.085962E-01
|
|
0.8742962800 -7.320737E-01 -2.889030E-01 2.304433E-01
|
|
0.3659860000 -4.762875E-01 -3.102982E-01 9.968352E-01
|
|
0.1037621200 -1.815879E-02 1.911877E-01 -3.114265E+00
|
|
0.0439832700 2.167045E-03 9.622720E-01 2.239904E+00
|
|
1 1 1 3 2
|
|
6.8247347600 -2.936883E-02 2.901753E-02
|
|
1.1560962900 5.930228E-01 -1.272701E+00
|
|
0.3781305000 5.037767E-01 1.290780E+00
|
|
|
|
Sc (5spd) min-pbe0 min-pbe0-q11
|
|
1
|
|
1 0 2 5 3 1 2
|
|
7.0524601500 4.978207E-02 1.216838E-02 8.568443E-02 1.166912E-01 -5.534182E-02 3.983531E-02
|
|
3.0867583500 3.966898E-01 1.177384E-01 -7.641442E-01 -1.637445E-01 -2.058999E-01 1.501443E-01
|
|
1.0694704900 -8.913857E-01 -3.734005E-01 2.622749E+00 -6.467131E-01 -3.460201E-01 2.648239E-01
|
|
0.3644832400 -4.368152E-01 -2.821125E-01 -2.454705E+00 -3.542514E-01 -4.624811E-01 2.402562E-01
|
|
0.0635910600 6.334257E-03 1.147975E+00 7.602422E-01 -7.599658E-03 -3.800295E-01 -9.289719E-01
|
|
|
|
Sc (5spd) sv-pbe0 sv-pbe0-q11
|
|
2
|
|
1 0 2 5 3 2 2
|
|
7.0524601500 4.978207E-02 1.216838E-02 8.568443E-02 1.166912E-01 -8.113795E-02 -5.534182E-02 3.983531E-02
|
|
3.0867583500 3.966898E-01 1.177384E-01 -7.641442E-01 -1.637445E-01 9.608935E-02 -2.058999E-01 1.501443E-01
|
|
1.0694704900 -8.913857E-01 -3.734005E-01 2.622749E+00 -6.467131E-01 9.710366E-01 -3.460201E-01 2.648239E-01
|
|
0.3644832400 -4.368152E-01 -2.821125E-01 -2.454705E+00 -3.542514E-01 -1.040951E+00 -4.624811E-01 2.402562E-01
|
|
0.0635910600 6.334257E-03 1.147975E+00 7.602422E-01 -7.599658E-03 -3.737336E-01 -3.800295E-01 -9.289719E-01
|
|
3 1 1 1 1
|
|
0.089748 1.000000
|
|
|
|
Ti (5spd) min-pbe0 min-pbe0-q12
|
|
1
|
|
1 0 2 5 3 1 2
|
|
6.0298123800 1.707843E-01 4.603926E-02 1.634700E-02 1.702996E-01 -1.134571E-01 7.116158E-02
|
|
2.7557100100 2.588259E-01 8.740835E-02 -6.760819E-01 -2.512921E-01 -2.103852E-01 1.340826E-01
|
|
1.0472827500 -1.007570E+00 -4.515930E-01 2.518823E+00 -6.724391E-01 -3.904649E-01 2.617430E-01
|
|
0.3468689400 -2.975214E-01 -1.946430E-01 -2.567117E+00 -2.794785E-01 -4.426461E-01 1.119193E-01
|
|
0.0703606900 6.850109E-03 1.143112E+00 9.267079E-01 2.854472E-03 -2.595041E-01 -9.499541E-01
|
|
|
|
Ti (5spd) sv-pbe0 sv-pbe0-q12
|
|
2
|
|
1 0 2 5 3 2 2
|
|
6.0298123800 1.707843E-01 4.603926E-02 1.634700E-02 1.702996E-01 -1.287477E-01 -1.134571E-01 7.116158E-02
|
|
2.7557100100 2.588259E-01 8.740835E-02 -6.760819E-01 -2.512921E-01 2.185503E-01 -2.103852E-01 1.340826E-01
|
|
1.0472827500 -1.007570E+00 -4.515930E-01 2.518823E+00 -6.724391E-01 8.629272E-01 -3.904649E-01 2.617430E-01
|
|
0.3468689400 -2.975214E-01 -1.946430E-01 -2.567117E+00 -2.794785E-01 -1.114569E+00 -4.426461E-01 1.119193E-01
|
|
0.0703606900 6.850109E-03 1.143112E+00 9.267079E-01 2.854472E-03 -2.491678E-01 -2.595041E-01 -9.499541E-01
|
|
3 1 1 1 1
|
|
0.101561 1.000000
|
|
|
|
V (5spd) min-pbe0 min-pbe0-q13
|
|
1
|
|
1 0 2 5 3 1 2
|
|
6.4375846500 2.123600E-01 5.379469E-02 -7.658951E-03 1.596939E-01 -1.239497E-01 7.163918E-02
|
|
2.9404501000 1.755668E-01 6.292452E-02 -5.529444E-01 -3.042441E-01 -2.461990E-01 1.440861E-01
|
|
1.1085458600 -1.017190E+00 -4.622272E-01 2.338402E+00 -6.646560E-01 -4.117302E-01 2.587985E-01
|
|
0.3597368500 -2.467491E-01 -1.486919E-01 -2.539581E+00 -2.389444E-01 -4.195559E-01 9.968195E-03
|
|
0.0760237600 6.995106E-03 1.130563E+00 9.785358E-01 5.942034E-03 -1.951103E-01 -9.374631E-01
|
|
|
|
V (5spd) sv-pbe0 sv-pbe0-q13
|
|
2
|
|
1 0 2 5 3 2 2
|
|
6.4375846500 2.123600E-01 5.379469E-02 -7.658951E-03 1.596939E-01 -1.222331E-01 -1.239497E-01 7.163918E-02
|
|
2.9404501000 1.755668E-01 6.292452E-02 -5.529444E-01 -3.042441E-01 2.941940E-01 -2.461990E-01 1.440861E-01
|
|
1.1085458600 -1.017190E+00 -4.622272E-01 2.338402E+00 -6.646560E-01 7.479472E-01 -4.117302E-01 2.587985E-01
|
|
0.3597368500 -2.467491E-01 -1.486919E-01 -2.539581E+00 -2.389444E-01 -1.131684E+00 -4.195559E-01 9.968195E-03
|
|
0.0760237600 6.995106E-03 1.130563E+00 9.785358E-01 5.942034E-03 -1.855162E-01 -1.951103E-01 -9.374631E-01
|
|
3 1 1 1 1
|
|
0.111248 1.000000
|
|
|
|
Cr (5spd) min-pbe0 min-pbe0-q14
|
|
1
|
|
1 0 2 5 3 1 2
|
|
6.8799208300 -2.432228E-01 6.012196E-02 1.110840E-02 1.176100E-01 -1.726382E-01 5.472074E-02
|
|
2.7836693000 -1.239490E-01 4.055134E-02 -6.797896E-01 -3.239169E-01 -2.629723E-01 6.500626E-02
|
|
1.1561471700 1.040080E+00 -4.746118E-01 2.486522E+00 -6.368987E-01 -3.943741E-01 1.511985E-01
|
|
0.3804787000 1.982904E-01 -9.859137E-02 -2.632926E+00 -2.127395E-01 -4.027436E-01 1.918512E-01
|
|
0.0806073100 -2.606159E-03 1.111777E+00 1.020348E+00 6.303072E-03 -1.565082E-01 -1.023279E+00
|
|
|
|
Cr (5spd) sv-pbe0 sv-pbe0-q14
|
|
2
|
|
1 0 2 5 3 2 2
|
|
6.8799208300 -2.432228E-01 6.012196E-02 1.110840E-02 1.176100E-01 2.755284E-01 -1.726382E-01 5.472074E-02
|
|
2.7836693000 -1.239490E-01 4.055134E-02 -6.797896E-01 -3.239169E-01 -1.261040E+00 -2.629723E-01 6.500626E-02
|
|
1.1561471700 1.040080E+00 -4.746118E-01 2.486522E+00 -6.368987E-01 5.211587E-01 -3.943741E-01 1.511985E-01
|
|
0.3804787000 1.982904E-01 -9.859137E-02 -2.632926E+00 -2.127395E-01 7.598643E-01 -4.027436E-01 1.918512E-01
|
|
0.0806073100 -2.606159E-03 1.111777E+00 1.020348E+00 6.303072E-03 -7.948604E-01 -1.565082E-01 -1.023279E+00
|
|
3 1 1 1 1
|
|
0.120675 1.000000
|
|
|
|
Mn (5spd) min-pbe0 min-pbe0-q15
|
|
1
|
|
1 0 2 5 3 1 2
|
|
7.0165522500 -3.146671E-01 7.654531E-02 -2.875075E-02 -1.034550E-01 -1.907522E-01 5.377060E-02
|
|
2.8720924200 6.882728E-02 -8.457158E-03 -4.870610E-01 4.053303E-01 -2.981312E-01 5.541274E-02
|
|
1.1512927800 9.764967E-01 -4.712901E-01 2.233694E+00 6.014571E-01 -4.024459E-01 1.629958E-01
|
|
0.3774314600 1.398392E-01 -2.523830E-02 -2.607127E+00 1.646759E-01 -3.648856E-01 1.274663E-01
|
|
0.0827527100 -1.192710E-03 1.083775E+00 1.080596E+00 -6.599593E-03 -1.180027E-01 -1.017900E+00
|
|
|
|
Mn (5spd) sv-pbe0 sv-pbe0-q15
|
|
2
|
|
1 0 2 5 3 2 2
|
|
7.0165522500 -3.146671E-01 7.654531E-02 -2.875075E-02 -1.034550E-01 -2.716090E-01 -1.907522E-01 5.377060E-02
|
|
2.8720924200 6.882728E-02 -8.457158E-03 -4.870610E-01 4.053303E-01 1.460837E+00 -2.981312E-01 5.541274E-02
|
|
1.1512927800 9.764967E-01 -4.712901E-01 2.233694E+00 6.014571E-01 -9.589779E-01 -4.024459E-01 1.629958E-01
|
|
0.3774314600 1.398392E-01 -2.523830E-02 -2.607127E+00 1.646759E-01 -4.435978E-01 -3.648856E-01 1.274663E-01
|
|
0.0827527100 -1.192710E-03 1.083775E+00 1.080596E+00 -6.599593E-03 7.268529E-01 -1.180027E-01 -1.017900E+00
|
|
3 1 1 1 1
|
|
0.127650 1.000000
|
|
|
|
Fe (5spd) min-pbe0 min-pbe0-q16
|
|
1
|
|
1 0 2 5 3 1 2
|
|
7.3515604900 -3.637972E-01 8.561966E-02 -4.813580E-02 -7.022006E-02 -2.007391E-01 5.221181E-02
|
|
3.0964889100 2.035343E-01 -4.027766E-02 -3.700679E-01 4.477803E-01 -3.214238E-01 4.743103E-02
|
|
1.1977794300 9.187210E-01 -4.570105E-01 2.052315E+00 5.721614E-01 -4.096826E-01 1.724983E-01
|
|
0.3882856000 1.153877E-01 1.496134E-02 -2.552761E+00 1.363791E-01 -3.364899E-01 7.701123E-02
|
|
0.0859305700 -1.549329E-03 1.064329E+00 1.101075E+00 -6.195133E-03 -9.472327E-02 -1.008647E+00
|
|
|
|
Fe (5spd) sv-pbe0 sv-pbe0-q16
|
|
1
|
|
1 0 2 5 3 2 2
|
|
7.3515604900 -3.637972E-01 8.561966E-02 -4.813580E-02 -7.022006E-02 -2.418715E-01 -2.007391E-01 5.221181E-02
|
|
3.0964889100 2.035343E-01 -4.027766E-02 -3.700679E-01 4.477803E-01 1.498363E+00 -3.214238E-01 4.743103E-02
|
|
1.1977794300 9.187210E-01 -4.570105E-01 2.052315E+00 5.721614E-01 -1.148504E+00 -4.096826E-01 1.724983E-01
|
|
0.3882856000 1.153877E-01 1.496134E-02 -2.552761E+00 1.363791E-01 -2.711157E-01 -3.364899E-01 7.701123E-02
|
|
0.0859305700 -1.549329E-03 1.064329E+00 1.101075E+00 -6.195133E-03 6.594685E-01 -9.472327E-02 -1.008647E+00
|
|
3 1 1 1 1
|
|
0.134915 1.000000
|
|
|
|
Co (5spd) min-pbe0 min-pbe0-q17
|
|
1
|
|
1 0 2 5 3 1 2
|
|
7.2675444200 4.280335E-01 -9.518206E-02 -1.315275E-01 -2.127946E-02 -2.351212E-01 5.729893E-02
|
|
2.9357247600 -4.295427E-01 1.025062E-01 -1.030459E-03 5.007008E-01 -3.535748E-01 4.068905E-02
|
|
1.1406296600 -8.004230E-01 4.377239E-01 1.642341E+00 5.204631E-01 -3.911626E-01 1.979135E-01
|
|
0.3772964800 -7.227292E-02 -9.573672E-02 -2.460333E+00 9.386385E-02 -2.996193E-01 -8.956312E-03
|
|
0.0862865400 3.028826E-04 -1.026683E+00 1.149153E+00 -3.724439E-03 -7.112418E-02 -9.848623E-01
|
|
|
|
Co (5spd) sv-pbe0 sv-pbe0-q17
|
|
2
|
|
1 0 2 5 3 2 2
|
|
7.2675444200 4.280335E-01 -9.518206E-02 -1.315275E-01 -2.127946E-02 -1.472176E-01 -2.351212E-01 5.729893E-02
|
|
2.9357247600 -4.295427E-01 1.025062E-01 -1.030459E-03 5.007008E-01 1.523148E+00 -3.535748E-01 4.068905E-02
|
|
1.1406296600 -8.004230E-01 4.377239E-01 1.642341E+00 5.204631E-01 -1.533892E+00 -3.911626E-01 1.979135E-01
|
|
0.3772964800 -7.227292E-02 -9.573672E-02 -2.460333E+00 9.386385E-02 1.133018E-01 -2.996193E-01 -8.956312E-03
|
|
0.0862865400 3.028826E-04 -1.026683E+00 1.149153E+00 -3.724439E-03 5.655687E-01 -7.112418E-02 -9.848623E-01
|
|
3 1 1 1 1
|
|
0.141308 1.000000
|
|
|
|
Ni (5spd) min-pbe0 min-pbe0-q18
|
|
1
|
|
1 0 2 5 3 1 2
|
|
8.7186324100 -3.829161E-01 7.765283E-02 -1.946432E-02 -1.108835E-01 -1.781312E-01 4.285180E-02
|
|
4.0228766100 1.971033E-01 -2.950103E-02 -3.907803E-01 4.639382E-01 -3.374360E-01 3.791806E-02
|
|
1.4873374800 9.262138E-01 -4.306518E-01 2.008613E+00 5.864381E-01 -4.256442E-01 1.621168E-01
|
|
0.4704725200 1.344526E-01 -1.134130E-02 -2.445842E+00 1.417946E-01 -3.259697E-01 6.672601E-02
|
|
0.0982664400 -3.944077E-03 1.068262E+00 1.024655E+00 -6.501968E-03 -8.246036E-02 -1.007518E+00
|
|
|
|
Ni (5spd) sv-pbe0 sv-pbe0-q18
|
|
2
|
|
1 0 2 5 3 2 2
|
|
8.7186324100 -3.829161E-01 7.765283E-02 -1.946432E-02 -1.108835E-01 -3.104406E-01 -1.781312E-01 4.285180E-02
|
|
4.0228766100 1.971033E-01 -2.950103E-02 -3.907803E-01 4.639382E-01 1.464038E+00 -3.374360E-01 3.791806E-02
|
|
1.4873374800 9.262138E-01 -4.306518E-01 2.008613E+00 5.864381E-01 -9.591987E-01 -4.256442E-01 1.621168E-01
|
|
0.4704725200 1.344526E-01 -1.134130E-02 -2.445842E+00 1.417946E-01 -3.923071E-01 -3.259697E-01 6.672601E-02
|
|
0.0982664400 -3.944077E-03 1.068262E+00 1.024655E+00 -6.501968E-03 6.771980E-01 -8.246036E-02 -1.007518E+00
|
|
3 1 1 1 1
|
|
0.146588 1.000000
|
|
|
|
Cu (5spd) min-pbe0 min-pbe0-q19
|
|
1
|
|
1 0 2 5 3 1 2
|
|
9.4956794500 3.720400E-01 6.707489E-02 1.671619E-02 1.287813E-01 -1.508651E-01 3.674647E-02
|
|
4.6345022300 -1.590283E-01 -1.664338E-02 -4.348133E-01 -4.694218E-01 -3.491153E-01 3.701593E-02
|
|
1.6766716100 -9.416106E-01 -4.147520E-01 2.016773E+00 -5.919060E-01 -4.336118E-01 1.520777E-01
|
|
0.5241806000 -1.510301E-01 -3.688105E-02 -2.396313E+00 -1.502168E-01 -3.276455E-01 7.524304E-02
|
|
0.1057460600 5.108593E-03 1.075026E+00 9.779326E-01 6.802606E-03 -8.119216E-02 -1.009815E+00
|
|
|
|
Cu (5spd) sv-pbe0 sv-pbe0-q19
|
|
2
|
|
1 0 2 5 3 2 2
|
|
9.4956794500 3.720400E-01 6.707489E-02 1.671619E-02 1.287813E-01 3.491227E-01 -1.508651E-01 3.674647E-02
|
|
4.6345022300 -1.590283E-01 -1.664338E-02 -4.348133E-01 -4.694218E-01 -1.422773E+00 -3.491153E-01 3.701593E-02
|
|
1.6766716100 -9.416106E-01 -4.147520E-01 2.016773E+00 -5.919060E-01 7.950571E-01 -4.336118E-01 1.520777E-01
|
|
0.5241806000 -1.510301E-01 -3.688105E-02 -2.396313E+00 -1.502168E-01 5.150340E-01 -3.276455E-01 7.524304E-02
|
|
0.1057460600 5.108593E-03 1.075026E+00 9.779326E-01 6.802606E-03 -6.860043E-01 -8.119216E-02 -1.009815E+00
|
|
3 1 1 1 1
|
|
0.155065 1.000000
|
|
|
|
Zn (5spd) min-pbe0 min-pbe0-q20
|
|
1
|
|
1 0 2 5 3 1 2
|
|
8.9506736600 4.768269E-01 9.044267E-02 -5.748483E-02 -8.120271E-03 -2.403945E-01 5.176147E-02
|
|
3.8641931800 -5.228663E-01 -1.065846E-01 -1.898454E-01 5.144727E-01 -3.712067E-01 2.469625E-02
|
|
1.4528521100 -7.556739E-01 -4.009889E-01 1.753229E+00 5.101551E-01 -3.949182E-01 1.995087E-01
|
|
0.4703044500 -7.872700E-02 8.987803E-02 -2.430462E+00 8.433874E-02 -2.741136E-01 -5.377793E-02
|
|
0.1008895500 2.918027E-03 1.020974E+00 1.096162E+00 -3.076649E-03 -5.489782E-02 -9.729299E-01
|
|
|
|
Zn (5spd) sv-pbe0 sv-pbe0-q20
|
|
2
|
|
1 0 2 5 3 2 2
|
|
8.9506736600 4.768269E-01 9.044267E-02 -5.748483E-02 -8.120271E-03 4.614046E-02 -2.403945E-01 5.176147E-02
|
|
3.8641931800 -5.228663E-01 -1.065846E-01 -1.898454E-01 5.144727E-01 1.304342E-02 -3.712067E-01 2.469625E-02
|
|
1.4528521100 -7.556739E-01 -4.009889E-01 1.753229E+00 5.101551E-01 7.975378E-01 -3.949182E-01 1.995087E-01
|
|
0.4703044500 -7.872700E-02 8.987803E-02 -2.430462E+00 8.433874E-02 -1.363403E+00 -2.741136E-01 -5.377793E-02
|
|
0.1008895500 2.918027E-03 1.020974E+00 1.096162E+00 -3.076649E-03 2.452431E-02 -5.489782E-02 -9.729299E-01
|
|
3 1 1 1 1
|
|
0.162455 1.000000
|
|
|
|
Ga (5spd) min-pbe0 min-pbe0-q13
|
|
1
|
|
1 0 2 5 2 2 1
|
|
6.8003474300 3.151265E-03 4.171444E-02 1.699330E-03 -3.550876E-01 4.508300E-02
|
|
2.9054677900 1.524712E-02 -1.938101E-01 -1.351495E-02 -4.311351E-01 -9.516372E-02
|
|
1.0333268600 -3.871188E-01 1.000091E+00 -5.833628E-02 -3.450458E-01 3.962876E-01
|
|
0.3276140800 5.439833E-01 -2.272904E+00 2.877563E-01 -1.279786E-01 -3.916419E-01
|
|
0.0865050600 7.248307E-01 1.479452E+00 8.225477E-01 -2.863570E-03 -8.085034E-01
|
|
|
|
Ga (5spd) sv-pbe0 sv-pbe0-q13
|
|
1
|
|
1 0 2 5 2 2 2
|
|
6.8003474300 3.151265E-03 4.171444E-02 1.699330E-03 1.705055E-02 -3.550876E-01 4.508300E-02
|
|
2.9054677900 1.524712E-02 -1.938101E-01 -1.351495E-02 -5.447766E-02 -4.311351E-01 -9.516372E-02
|
|
1.0333268600 -3.871188E-01 1.000091E+00 -5.833628E-02 3.340331E-01 -3.450458E-01 3.962876E-01
|
|
0.3276140800 5.439833E-01 -2.272904E+00 2.877563E-01 -1.463869E+00 -1.279786E-01 -3.916419E-01
|
|
0.0865050600 7.248307E-01 1.479452E+00 8.225477E-01 9.991342E-01 -2.863570E-03 -8.085034E-01
|
|
|
|
Ge (3s3p) min-pbe0 min-pbe0-q4
|
|
3
|
|
1 0 0 3 1
|
|
1.1746477600 -3.719381E-01
|
|
0.3218670800 6.192709E-01
|
|
0.1101813600 6.226764E-01
|
|
1 1 1 3 1
|
|
1.9726625800 -3.880005E-02
|
|
0.2651530700 5.372953E-01
|
|
0.0727469100 5.851195E-01
|
|
3 2 2 1 1
|
|
0.246000000 1.000000000
|
|
|
|
Ge (3s3p) sv-pbe0 sv-pbe0-q4
|
|
3
|
|
1 0 0 3 2
|
|
1.1746477600 -3.719381E-01 6.433032E-01
|
|
0.3218670800 6.192709E-01 -2.334776E+00
|
|
0.1101813600 6.226764E-01 1.809662E+00
|
|
1 1 1 3 2
|
|
1.9726625800 -3.880005E-02 5.596658E-02
|
|
0.2651530700 5.372953E-01 -1.176519E+00
|
|
0.0727469100 5.851195E-01 1.128250E+00
|
|
3 2 2 1 1
|
|
0.246000000 1.000000000
|
|
|
|
As (3s3p) min-pbe0 min-pbe0-q5
|
|
3
|
|
1 0 0 3 1
|
|
1.3154921400 3.652628E-01
|
|
0.3556455100 -6.813902E-01
|
|
0.1273555600 -5.604395E-01
|
|
1 1 1 3 1
|
|
2.1674807200 -4.195850E-02
|
|
0.3255746300 5.626017E-01
|
|
0.0937361800 5.551033E-01
|
|
3 2 2 1 1
|
|
0.293000000 1.000000000
|
|
|
|
As (3s3p) sv-pbe0 sv-pbe0-q5
|
|
3
|
|
1 0 0 3 2
|
|
1.3154921400 3.652628E-01 -4.518337E-01
|
|
0.3556455100 -6.813902E-01 2.238343E+00
|
|
0.1273555600 -5.604395E-01 -1.845204E+00
|
|
1 1 1 3 2
|
|
2.1674807200 -4.195850E-02 5.568625E-02
|
|
0.3255746300 5.626017E-01 -1.200218E+00
|
|
0.0937361800 5.551033E-01 1.175014E+00
|
|
3 2 2 1 1
|
|
0.293000000 1.000000000
|
|
|
|
Se (3s3p) min-pbe0 min-pbe0-q6
|
|
3
|
|
1 0 0 3 1
|
|
1.4077214100 4.138166E-01
|
|
0.4383801000 -6.966366E-01
|
|
0.1544665100 -5.885223E-01
|
|
1 1 1 3 1
|
|
2.5116381500 -6.036846E-02
|
|
0.3938996100 5.776915E-01
|
|
0.1165586300 5.412486E-01
|
|
3 2 2 1 1
|
|
0.338000000 1.000000000
|
|
|
|
Se (3s3p) sv-pbe0 sv-pbe0-q6
|
|
3
|
|
1 0 0 3 2
|
|
1.4077214100 4.138166E-01 -5.089310E-01
|
|
0.4383801000 -6.966366E-01 2.308748E+00
|
|
0.1544665100 -5.885223E-01 -1.823482E+00
|
|
1 1 1 3 2
|
|
2.5116381500 -6.036846E-02 8.433238E-02
|
|
0.3938996100 5.776915E-01 -1.230878E+00
|
|
0.1165586300 5.412486E-01 1.204857E+00
|
|
3 2 2 1 1
|
|
0.338000000 1.000000000
|
|
|
|
Br (3s3p) min-pbe0 min-pbe0-q7
|
|
3
|
|
1 0 0 3 1
|
|
1.5978369000 -4.064770E-01
|
|
0.4780746100 7.313249E-01
|
|
0.1731093100 5.465852E-01
|
|
1 1 1 3 1
|
|
2.7553046200 -6.905229E-02
|
|
0.4619875700 5.922510E-01
|
|
0.1395480600 5.272351E-01
|
|
3 2 2 1 1
|
|
0.389000000 1.000000000
|
|
|
|
Br (3s3p) sv-pbe0 sv-pbe0-q7
|
|
3
|
|
1 0 0 3 2
|
|
1.5978369000 -4.064770E-01 6.485564E-01
|
|
0.4780746100 7.313249E-01 -2.464705E+00
|
|
0.1731093100 5.465852E-01 1.944525E+00
|
|
1 1 1 3 2
|
|
2.7553046200 -6.905229E-02 9.384019E-02
|
|
0.4619875700 5.922510E-01 -1.249704E+00
|
|
0.1395480600 5.272351E-01 1.228204E+00
|
|
3 2 2 1 1
|
|
0.389000000 1.000000000
|
|
|
|
Kr (3s3p) min-pbe0 min-pbe0-q8
|
|
3
|
|
1 0 0 3 1
|
|
1.7096783000 -4.466125E-01
|
|
0.5629987900 7.480249E-01
|
|
0.2011301400 5.659215E-01
|
|
1 1 1 3 1
|
|
3.0201867500 -7.652427E-02
|
|
0.5336393200 6.035692E-01
|
|
0.1636458900 5.169296E-01
|
|
3 2 2 1 1
|
|
0.443000000 1.000000000
|
|
|
|
Kr (3s3p) sv-pbe0 sv-pbe0-q8
|
|
3
|
|
1 0 0 3 2
|
|
1.7096783000 -4.466125E-01 7.474073E-01
|
|
0.5629987900 7.480249E-01 -2.570835E+00
|
|
0.2011301400 5.659215E-01 1.945831E+00
|
|
1 1 1 3 2
|
|
3.0201867500 -7.652427E-02 1.025230E-01
|
|
0.5336393200 6.035692E-01 -1.265749E+00
|
|
0.1636458900 5.169296E-01 1.246073E+00
|
|
3 2 2 1 1
|
|
0.443000000 1.000000000
|
|
######################################################################################
|
|
# Elements Rb to Rn have not yet been updated #
|
|
######################################################################################
|
|
|
|
Rb (5s3p) min-pbe0 min-pbe0-q9
|
|
2
|
|
1 0 0 5 3
|
|
6.4696748200 8.042014E-02 -2.248881E-02 1.125529E-01
|
|
2.5742313100 -4.749625E-01 1.480572E-01 -5.999574E-01
|
|
0.5091562900 9.059528E-01 -3.743971E-01 2.488445E+00
|
|
0.1901006100 3.318258E-01 -2.999849E-01 -2.701304E+00
|
|
0.0381832900 -2.859504E-03 1.183537E+00 8.758801E-01
|
|
1 1 1 3 1
|
|
1.7027443800 -1.403922E-01
|
|
0.6883067300 6.496106E-01
|
|
0.2160958100 5.324213E-01
|
|
|
|
Rb (5s3p) sv-pbe0 sv-pbe0-q9
|
|
2
|
|
1 0 0 5 3
|
|
6.4696748200 8.042014E-02 -2.248881E-02 1.125529E-01
|
|
2.5742313100 -4.749625E-01 1.480572E-01 -5.999574E-01
|
|
0.5091562900 9.059528E-01 -3.743971E-01 2.488445E+00
|
|
0.1901006100 3.318258E-01 -2.999849E-01 -2.701304E+00
|
|
0.0381832900 -2.859504E-03 1.183537E+00 8.758801E-01
|
|
1 1 1 3 2
|
|
1.7027443800 -1.403922E-01 3.952379E-01
|
|
0.6883067300 6.496106E-01 -1.619608E+00
|
|
0.2160958100 5.324213E-01 1.344123E+00
|
|
|
|
Sr (6s3p) min-pbe0 min-pbe0-q10
|
|
2
|
|
1 0 0 5 3
|
|
7.1926734700 6.977869E-02 -2.219268E-02 1.117241E-01
|
|
2.6693550900 -5.038081E-01 1.812385E-01 -7.147531E-01
|
|
0.6303163100 8.188034E-01 -4.268263E-01 2.851523E+00
|
|
0.2793031300 4.412463E-01 -2.316052E-01 -2.616425E+00
|
|
0.0433777600 1.094814E-02 1.150035E+00 6.267546E-02
|
|
0.0191939500 -2.606271E-03 -2.113048E-02 6.045680E-01
|
|
1 1 1 3 1
|
|
0.5471922500 8.070698E-01
|
|
0.1769821900 2.560556E-01
|
|
0.0211761200 1.552611E-04
|
|
|
|
Sr (6s3p) sv-pbe0 sv-pbe0-q10
|
|
2
|
|
1 0 0 5 3
|
|
7.1926734700 6.977869E-02 -2.219268E-02 1.117241E-01
|
|
2.6693550900 -5.038081E-01 1.812385E-01 -7.147531E-01
|
|
0.6303163100 8.188034E-01 -4.268263E-01 2.851523E+00
|
|
0.2793031300 4.412463E-01 -2.316052E-01 -2.616425E+00
|
|
0.0433777600 1.094814E-02 1.150035E+00 6.267546E-02
|
|
0.0191939500 -2.606271E-03 -2.113048E-02 6.045680E-01
|
|
1 1 1 3 2
|
|
0.5471922500 8.070698E-01 -1.061727E+00
|
|
0.1769821900 2.560556E-01 1.260285E+00
|
|
0.0211761200 1.552611E-04 1.604308E-01
|
|
|
|
Y (4sp3d) min-pbe0 min-pbe0-q11 sv-pbe0 sv-pbe0-q11
|
|
2
|
|
1 0 1 4 3 2
|
|
1.9088512400 -8.407993E-01 3.481001E-01 -1.796853E+00 2.048472E-01 -3.820361E-01
|
|
0.9692193900 1.063377E+00 -5.335868E-01 3.999308E+00 -6.790541E-01 1.273138E+00
|
|
0.3390001000 6.023317E-01 -3.457055E-01 -2.670806E+00 -5.405430E-01 -7.276971E-01
|
|
0.0528978800 5.150281E-03 1.150041E+00 6.820448E-01 -2.457811E-02 -6.740459E-01
|
|
2 2 2 3 2
|
|
0.8766847600 -3.144631E-01 3.171793E-01
|
|
0.2846057700 -5.063927E-01 5.914295E-01
|
|
0.0809724700 -4.365194E-01 -1.020485E+00
|
|
|
|
Zr (4sp3d) min-pbe0 min-pbe0-q12 sv-pbe0 sv-pbe0-q12
|
|
2
|
|
1 0 1 4 3 2
|
|
1.8433657400 -1.879599E+00 8.329822E-01 -5.901974E+00 7.761048E-01 -1.415369E+00
|
|
1.4031171000 1.936922E+00 -9.364925E-01 8.069399E+00 -1.135750E+00 2.187698E+00
|
|
0.4229585300 7.561486E-01 -4.333316E-01 -2.538762E+00 -6.319893E-01 -5.633534E-01
|
|
0.0602673100 9.219857E-03 1.151756E+00 5.917631E-01 -3.018307E-02 -7.568221E-01
|
|
2 2 2 3 2
|
|
1.0238549900 -3.289434E-01 3.163857E-01
|
|
0.3481523100 -5.179712E-01 5.702934E-01
|
|
0.1027906900 -3.942171E-01 -1.045993E+00
|
|
|
|
Nb (4sp3d) min-pbe0 min-pbe0-q13 sv-pbe0 sv-pbe0-q13
|
|
2
|
|
1 0 1 4 3 2
|
|
2.0932716300 -1.148147E+00 5.234240E-01 -3.292633E+00 4.259615E-01 -8.171123E-01
|
|
1.3648836200 1.262947E+00 -6.754612E-01 5.584722E+00 -8.373305E-01 1.690717E+00
|
|
0.4565579300 7.243070E-01 -3.895255E-01 -2.672409E+00 -5.877849E-01 -6.983144E-01
|
|
0.0664760400 5.454378E-03 1.147113E+00 6.311520E-01 -2.607054E-02 -7.052586E-01
|
|
2 2 2 3 2
|
|
1.1576375400 -3.634612E-01 3.208633E-01
|
|
0.3992463100 -5.176207E-01 5.363836E-01
|
|
0.1212879700 -3.519323E-01 -1.065739E+00
|
|
|
|
Mo (4sp3d) min-pbe0 min-pbe0-q14 sv-pbe0 sv-pbe0-q14
|
|
2
|
|
1 0 1 4 3 2
|
|
2.0380674800 -4.289460E+00 2.030280E+00 -1.622781E+01 2.174277E+00 2.508895E+00
|
|
1.8295146500 4.325195E+00 -2.135906E+00 1.846744E+01 -2.539518E+00 -3.043814E+00
|
|
0.5290209700 7.950445E-01 -4.288126E-01 -2.572399E+00 -6.260557E-01 8.813844E-01
|
|
0.0723794000 8.013678E-03 1.144161E+00 5.768926E-01 -2.772799E-02 -1.086129E+00
|
|
2 2 2 3 2
|
|
1.2255690100 -4.105632E-01 1.932658E-01
|
|
0.4241488600 -5.087074E-01 6.456654E-01
|
|
0.1328447600 -3.057331E-01 -1.142099E+00
|
|
|
|
Tc (4sp3d) min-pbe0 min-pbe0-q15 sv-pbe0 sv-pbe0-q15
|
|
2
|
|
1 0 1 4 3 2
|
|
2.2114520000 2.729266E+00 1.270788E+00 -9.525657E+00 1.250271E+00 1.647388E+00
|
|
1.8520385700 -2.790822E+00 -1.396415E+00 1.183238E+01 -1.638832E+00 -2.279374E+00
|
|
0.5662334700 -7.680169E-01 -4.009354E-01 -2.652312E+00 -6.059866E-01 9.756192E-01
|
|
0.0770057100 -7.650228E-03 1.138822E+00 5.886697E-01 -2.453481E-02 -1.075959E+00
|
|
2 2 2 3 2
|
|
1.2801554500 -4.488460E-01 1.875254E-01
|
|
0.4458836500 -4.980912E-01 6.265541E-01
|
|
0.1430864100 -2.690451E-01 -1.161340E+00
|
|
|
|
Ru (4sp3d) min-pbe0 min-pbe0-q16 sv-pbe0 sv-pbe0-q16
|
|
2
|
|
1 0 1 4 3 2
|
|
2.2077785600 4.757879E+00 2.000040E+00 -1.651097E+01 2.155612E+00 6.364293E+00
|
|
1.9833989500 -4.828393E+00 -2.114288E+00 1.879250E+01 -2.570040E+00 -7.698232E+00
|
|
0.5871934000 -7.524279E-01 -3.689507E-01 -2.600201E+00 -5.873402E-01 1.590479E+00
|
|
0.0722395600 -5.640225E-03 1.120466E+00 5.392019E-01 -2.136895E-02 -6.809835E-01
|
|
2 2 2 3 2
|
|
1.3270117800 -4.564206E-01 1.406879E-01
|
|
0.4482268500 -4.954365E-01 6.519540E-01
|
|
0.1366252100 -2.785710E-01 -1.153311E+00
|
|
|
|
Rh (4sp3d) min-pbe0 min-pbe0-q17 sv-pbe0 sv-pbe0-q17
|
|
2
|
|
1 0 1 4 3 2
|
|
2.5649072000 1.755528E+00 7.912929E-01 -5.315528E+00 7.015410E-01 9.362173E-01
|
|
1.9066824500 -1.863315E+00 -9.553801E-01 7.727775E+00 -1.124577E+00 -1.672597E+00
|
|
0.6358713600 -7.183175E-01 -3.452181E-01 -2.775653E+00 -5.714977E-01 1.068237E+00
|
|
0.0852082400 -5.978413E-03 1.127682E+00 6.064537E-01 -1.973525E-02 -1.060763E+00
|
|
2 2 2 3 2
|
|
1.4286795600 -4.990048E-01 1.715719E-01
|
|
0.5025387500 -4.798580E-01 6.085537E-01
|
|
0.1657911600 -2.231013E-01 -1.185002E+00
|
|
|
|
Pd (4sp3d) min-pbe0 min-pbe0-q18 sv-pbe0 sv-pbe0-q18
|
|
2
|
|
1 0 1 4 3 2
|
|
2.7754586800 1.829914E+00 8.014062E-01 -5.644972E+00 7.048130E-01 1.086985E+00
|
|
2.0962721300 -1.927388E+00 -9.548340E-01 8.046379E+00 -1.141094E+00 -1.845445E+00
|
|
0.6944653900 -7.289922E-01 -3.458839E-01 -2.742196E+00 -5.657191E-01 1.087124E+00
|
|
0.0896492600 -6.568265E-03 1.122637E+00 5.835515E-01 -1.917765E-02 -1.047605E+00
|
|
2 2 2 3 2
|
|
1.5199080100 -5.289356E-01 1.692983E-01
|
|
0.5307453900 -4.663447E-01 5.876175E-01
|
|
0.1763050500 -2.020843E-01 -1.189465E+00
|
|
|
|
Ag (4sp3d) min-pbe0 min-pbe0-q19 sv-pbe0 sv-pbe0-q19
|
|
2
|
|
1 0 1 4 3 2
|
|
3.2311932700 1.097433E+00 4.625729E-01 -2.821665E+00 3.339084E-01 4.495070E-01
|
|
1.9871678300 -1.248844E+00 -6.569285E-01 5.260134E+00 -8.163436E-01 -1.183018E+00
|
|
0.7196037300 -6.770499E-01 -2.934000E-01 -2.799131E+00 -5.247051E-01 1.060496E+00
|
|
0.0934140400 -4.586129E-03 1.114133E+00 6.059893E-01 -1.666653E-02 -1.056508E+00
|
|
2 2 2 3 2
|
|
1.6107848600 -5.587113E-01 1.664583E-01
|
|
0.5613814600 -4.491783E-01 5.682596E-01
|
|
0.1876860700 -1.840567E-01 -1.192994E+00
|
|
|
|
Cd (4sp3d) min-pbe0 min-pbe0-q20 sv-pbe0 sv-pbe0-q20
|
|
2
|
|
1 0 1 4 3 2
|
|
3.2765385300 1.402241E+00 5.594543E-01 -3.871675E+00 4.234852E-01 7.079345E-01
|
|
2.2532847000 -1.524449E+00 -7.252979E-01 6.305476E+00 -8.987997E-01 -1.448815E+00
|
|
0.7864922800 -7.043947E-01 -3.172980E-01 -2.751112E+00 -5.394368E-01 1.061815E+00
|
|
0.0972946800 -6.245603E-03 1.112357E+00 5.704383E-01 -1.684408E-02 -1.044619E+00
|
|
2 2 2 3 2
|
|
1.7321425900 -5.509887E-01 1.473097E-01
|
|
0.6174313700 -4.507778E-01 5.992527E-01
|
|
0.2074289300 -1.865163E-01 -1.204388E+00
|
|
|
|
In (4sp3d) min-pbe0 min-pbe0-q13 sv-pbe0 sv-pbe0-q13
|
|
2
|
|
1 0 1 4 2 2
|
|
1.5749562800 3.265915E-01 -3.768416E-01 3.101099E-02 -7.236980E-02
|
|
1.1347711700 -6.449614E-01 7.207173E-01 -8.861606E-02 1.639638E-01
|
|
0.1580025200 8.496753E-01 -1.795178E+00 5.319239E-01 -1.309745E+00
|
|
0.0499650200 3.409578E-01 1.694384E+00 5.763300E-01 1.243315E+00
|
|
2 2 2 3 2
|
|
2.6316973100 -3.819880E-01 -3.019434E-01
|
|
1.0570813100 -5.218156E-01 1.188045E+00
|
|
0.3557535400 -2.786243E-01 -1.317625E+00
|
|
|
|
Sn (3s3p) min-pbe0 min-pbe0-q4
|
|
3
|
|
1 0 0 3 1
|
|
1.6421206300 1.217673E+00
|
|
1.4753434000 -1.508642E+00
|
|
0.1406800200 1.121983E+00
|
|
1 1 1 3 1
|
|
1.1240179100 -8.618026E-02
|
|
0.1986553200 5.818644E-01
|
|
0.0598220700 5.437675E-01
|
|
3 2 2 1 1
|
|
0.20500000000 1.000000000
|
|
|
|
Sn (3s3p) sv-pbe0 sv-pbe0-q4
|
|
3
|
|
1 0 0 3 2
|
|
1.6421206300 1.217673E+00 1.315688E+01
|
|
1.4753434000 -1.508642E+00 -1.397137E+01
|
|
0.1406800200 1.121983E+00 4.928284E-01
|
|
1 1 1 3 2
|
|
1.1240179100 -8.618026E-02 1.229192E-01
|
|
0.1986553200 5.818644E-01 -1.272979E+00
|
|
0.0598220700 5.437675E-01 1.223294E+00
|
|
3 2 2 1 1
|
|
0.20500000000 1.000000000
|
|
|
|
Sb (3s3p) min-pbe0 min-pbe0-q5
|
|
3
|
|
1 0 0 3 1
|
|
0.5756688200 -4.170155E+00
|
|
0.5156233900 4.225848E+00
|
|
0.1224935200 7.882641E-01
|
|
1 1 1 3 1
|
|
1.1811977200 -9.852982E-02
|
|
0.2376595700 6.042490E-01
|
|
0.0741538600 5.240499E-01
|
|
3 2 2 1 1
|
|
0.23060000000 1.000000000
|
|
|
|
Sb (3s3p) sv-pbe0 sv-pbe0-q5
|
|
3
|
|
1 0 0 3 2
|
|
0.5756688200 -4.170155E+00 1.403204E+01
|
|
0.5156233900 4.225848E+00 -1.568799E+01
|
|
0.1224935200 7.882641E-01 1.723814E+00
|
|
1 1 1 3 2
|
|
1.1811977200 -9.852982E-02 1.425179E-01
|
|
0.2376595700 6.042490E-01 -1.316608E+00
|
|
0.0741538600 5.240499E-01 1.265527E+00
|
|
3 2 2 1 1
|
|
0.23060000000 1.000000000
|
|
|
|
Te (3s3p) min-pbe0 min-pbe0-q6
|
|
3
|
|
1 0 0 3 1
|
|
0.7325825800 -1.203066E+00
|
|
0.4900569300 1.279844E+00
|
|
0.1393150400 7.602367E-01
|
|
1 1 1 3 1
|
|
1.2835023200 -1.130141E-01
|
|
0.2772630000 6.234302E-01
|
|
0.0884352600 5.091089E-01
|
|
3 2 2 1 1
|
|
0.25000000000 1.000000000
|
|
|
|
Te (3s3p) sv-pbe0 sv-pbe0-q6
|
|
3
|
|
1 0 0 3 2
|
|
0.7325825800 -1.203066E+00 3.403106E+00
|
|
0.4900569300 1.279844E+00 -5.156811E+00
|
|
0.1393150400 7.602367E-01 1.839090E+00
|
|
1 1 1 3 2
|
|
1.2835023200 -1.130141E-01 1.624568E-01
|
|
0.2772630000 6.234302E-01 -1.349873E+00
|
|
0.0884352600 5.091089E-01 1.295189E+00
|
|
3 2 2 1 1
|
|
0.25000000000 1.000000000
|
|
|
|
I (3s3p) min-pbe0 min-pbe0-q7
|
|
3
|
|
1 0 0 3 1
|
|
0.6857867500 -4.638980E+00
|
|
0.6152456000 4.731068E+00
|
|
0.1563621900 7.443161E-01
|
|
1 1 1 3 1
|
|
1.3996196300 -1.239359E-01
|
|
0.3173066600 6.400256E-01
|
|
0.1027725600 4.961807E-01
|
|
3 2 2 1 1
|
|
0.30900000000 1.000000000
|
|
|
|
I (3s3p) sv-pbe0 sv-pbe0-q7
|
|
3
|
|
1 0 0 3 2
|
|
0.6857867500 -4.638980E+00 1.458806E+01
|
|
0.6152456000 4.731068E+00 -1.635955E+01
|
|
0.1563621900 7.443161E-01 1.863499E+00
|
|
1 1 1 3 2
|
|
1.3996196300 -1.239359E-01 1.739354E-01
|
|
0.3173066600 6.400256E-01 -1.372371E+00
|
|
0.1027725600 4.961807E-01 1.316936E+00
|
|
3 2 2 1 1
|
|
0.30900000000 1.000000000
|
|
|
|
Xe (3s3p) min-pbe0 min-pbe0-q8
|
|
3
|
|
1 0 0 3 1
|
|
0.7491303900 -4.705506E+00
|
|
0.6718648200 4.807601E+00
|
|
0.1749372500 7.334742E-01
|
|
1 1 1 3 1
|
|
1.5043855400 -1.306344E-01
|
|
0.3581712100 6.541707E-01
|
|
0.1172975700 4.852965E-01
|
|
3 2 2 1 1
|
|
0.32000000000 1.000000000
|
|
|
|
Xe (3s3p) sv-pbe0 sv-pbe0-q8
|
|
3
|
|
1 0 0 3 2
|
|
0.7491303900 -4.705506E+00 1.464180E+01
|
|
0.6718648200 4.807601E+00 -1.645863E+01
|
|
0.1749372500 7.334742E-01 1.912880E+00
|
|
1 1 1 3 2
|
|
1.5043855400 -1.306344E-01 1.811212E-01
|
|
0.3581712100 6.541707E-01 -1.389775E+00
|
|
0.1172975700 4.852965E-01 1.333783E+00
|
|
3 2 2 1 1
|
|
0.32000000000 1.000000000
|
|
|
|
Cs (5s3p) min-pbe0 min-pbe0-q9
|
|
2
|
|
1 0 0 5 3
|
|
2.1663723200 -1.691295E+00 5.600809E-01 -1.363933E+00
|
|
1.9469215600 2.139296E+00 -7.169058E-01 1.713167E+00
|
|
0.3248196200 -1.148195E+00 5.467285E-01 -1.561355E+00
|
|
0.0533756000 -8.083595E-01 5.824987E+00 1.959307E+01
|
|
0.0479642000 6.858921E-01 -6.809744E+00 -1.859437E+01
|
|
1 1 1 3 1
|
|
1.1441603300 -2.348742E-01
|
|
0.4736477800 7.053522E-01
|
|
0.1584003000 5.253723E-01
|
|
|
|
Cs (5s3p) sv-pbe0 sv-pbe0-q9
|
|
2
|
|
1 0 0 5 3
|
|
2.1663723200 -1.691295E+00 5.600809E-01 -1.363933E+00
|
|
1.9469215600 2.139296E+00 -7.169058E-01 1.713167E+00
|
|
0.3248196200 -1.148195E+00 5.467285E-01 -1.561355E+00
|
|
0.0533756000 -8.083595E-01 5.824987E+00 1.959307E+01
|
|
0.0479642000 6.858921E-01 -6.809744E+00 -1.859437E+01
|
|
1 1 1 3 2
|
|
1.1441603300 -2.348742E-01 5.059680E-01
|
|
0.4736477800 7.053522E-01 -1.798495E+00
|
|
0.1584003000 5.253723E-01 1.429989E+00
|
|
|
|
Ba (6s3p) min-pbe0 min-pbe0-q10
|
|
2
|
|
1 0 0 6 3
|
|
4.0077816800 -3.659379E-01 -9.894800E-02 1.426454E+00
|
|
3.5628902500 6.143009E-01 1.826842E-01 -2.024049E+00
|
|
1.7604533900 -7.799691E-01 -2.985523E-01 1.441854E+00
|
|
0.4304049000 9.961207E-01 5.506601E-01 -3.433357E+00
|
|
0.1801669800 3.497447E-01 2.982761E-01 3.453615E+00
|
|
0.0410993800 -6.619290E-04 -1.222271E+00 -1.084808E+00
|
|
1 1 1 3 1
|
|
1.2277754400 -3.000740E-01
|
|
0.5636613900 7.518459E-01
|
|
0.1949343900 5.271630E-01
|
|
|
|
Ba (6s3p) sv-pbe0 sv-pbe0-q10
|
|
2
|
|
1 0 0 6 3
|
|
4.0077816800 -3.659379E-01 -9.894800E-02 1.426454E+00
|
|
3.5628902500 6.143009E-01 1.826842E-01 -2.024049E+00
|
|
1.7604533900 -7.799691E-01 -2.985523E-01 1.441854E+00
|
|
0.4304049000 9.961207E-01 5.506601E-01 -3.433357E+00
|
|
0.1801669800 3.497447E-01 2.982761E-01 3.453615E+00
|
|
0.0410993800 -6.619290E-04 -1.222271E+00 -1.084808E+00
|
|
1 1 1 3 2
|
|
1.2277754400 -3.000740E-01 6.529659E-01
|
|
0.5636613900 7.518459E-01 -2.011886E+00
|
|
0.1949343900 5.271630E-01 1.501529E+00
|
|
|
|
La (4sp4df) min-pbe0 min-pbe0-q11
|
|
2
|
|
1 0 1 4 3 2
|
|
1.0294972600 -4.543645E+00 2.038558E+00 -1.667996E+01 2.532342E+00 -5.523888E+00
|
|
0.9267012700 4.560500E+00 -2.109899E+00 1.891306E+01 -2.825909E+00 6.569723E+00
|
|
0.2621795200 8.072526E-01 -5.385047E-01 -2.617504E+00 -6.631245E-01 -8.426281E-01
|
|
0.0428432600 -4.257503E-03 1.199428E+00 6.465313E-01 -3.915769E-02 -5.489845E-01
|
|
1 2 3 4 1 1
|
|
3.9697767600 -8.330075E-03 -4.700456E-01
|
|
1.3760923100 -1.821604E-02 -4.648924E-01
|
|
0.4034128700 4.944068E-01 -3.313492E-01
|
|
0.0970563300 6.856400E-01 -1.231891E-01
|
|
|
|
La (4sp4df) sv-pbe0 sv-pbe0-q11
|
|
2
|
|
1 0 1 4 3 2
|
|
1.0294972600 -4.543645E+00 2.038558E+00 -1.667996E+01 2.532342E+00 -5.523888E+00
|
|
0.9267012700 4.560500E+00 -2.109899E+00 1.891306E+01 -2.825909E+00 6.569723E+00
|
|
0.2621795200 8.072526E-01 -5.385047E-01 -2.617504E+00 -6.631245E-01 -8.426281E-01
|
|
0.0428432600 -4.257503E-03 1.199428E+00 6.465313E-01 -3.915769E-02 -5.489845E-01
|
|
1 2 3 4 2 2
|
|
3.9697767600 -8.330075E-03 1.857718E-02 -4.700456E-01 1.602549E-01
|
|
1.3760923100 -1.821604E-02 9.781341E-03 -4.648924E-01 2.341394E-01
|
|
0.4034128700 4.944068E-01 -1.012513E+00 -3.313492E-01 -1.441052E-01
|
|
0.0970563300 6.856400E-01 8.770869E-01 -1.231891E-01 -9.059440E-01
|
|
|
|
Ce (4sp4df) min-pbe0 min-pbe0-q12
|
|
2
|
|
1 0 1 4 3 2
|
|
1.1748200500 -3.895879E+00 1.810799E+00 -1.740705E+01 2.498341E+00 -4.315134E+00
|
|
1.0577886100 3.823234E+00 -1.839343E+00 1.965137E+01 -2.744276E+00 4.951459E+00
|
|
0.3015114600 8.951412E-01 -5.855083E-01 -2.591420E+00 -6.982131E-01 -3.560652E-01
|
|
0.0474180800 -2.557514E-03 1.199704E+00 6.078361E-01 -4.237637E-02 -8.438788E-01
|
|
1 2 3 4 1 1
|
|
3.9125572400 -8.395313E-03 -4.784575E-01
|
|
1.4546162900 -1.806213E-02 -4.629185E-01
|
|
0.4627886200 5.071344E-01 -3.043034E-01
|
|
0.1193535000 6.627632E-01 -8.223402E-02
|
|
|
|
Ce (4sp4df) sv-pbe0 sv-pbe0-q12
|
|
2
|
|
1 0 1 4 3 2
|
|
1.1748200500 -3.895879E+00 1.810799E+00 -1.740705E+01 2.498341E+00 -4.315134E+00
|
|
1.0577886100 3.823234E+00 -1.839343E+00 1.965137E+01 -2.744276E+00 4.951459E+00
|
|
0.3015114600 8.951412E-01 -5.855083E-01 -2.591420E+00 -6.982131E-01 -3.560652E-01
|
|
0.0474180800 -2.557514E-03 1.199704E+00 6.078361E-01 -4.237637E-02 -8.438788E-01
|
|
1 2 3 4 2 2
|
|
3.9125572400 -8.395313E-03 2.552876E-03 -4.784575E-01 1.139006E-01
|
|
1.4546162900 -1.806213E-02 7.241444E-02 -4.629185E-01 1.618932E-01
|
|
0.4627886200 5.071344E-01 -1.069825E+00 -3.043034E-01 -2.071267E-02
|
|
0.1193535000 6.627632E-01 9.329213E-01 -8.223402E-02 -9.730633E-01
|
|
|
|
Pr (4sp4df) min-pbe0 min-pbe0-q13
|
|
2
|
|
1 0 1 4 3 2
|
|
1.1613088600 -3.963436E+00 1.642741E+00 -1.580692E+01 2.549538E+00 -5.162992E+00
|
|
1.0434828100 3.960094E+00 -1.684607E+00 1.794092E+01 -2.792423E+00 6.058703E+00
|
|
0.2870867900 8.439576E-01 -5.418388E-01 -2.445373E+00 -6.981907E-01 -6.552598E-01
|
|
0.0433174600 -4.399412E-03 1.183975E+00 5.766157E-01 -4.432961E-02 -6.656044E-01
|
|
1 2 3 4 1 1
|
|
4.0772434200 -1.996629E-03 -4.607124E-01
|
|
1.5663099400 -3.292021E-02 -4.242430E-01
|
|
0.5027847600 4.130826E-01 -3.327557E-01
|
|
0.1187156200 7.605968E-01 -1.781195E-01
|
|
|
|
Pr (4sp4df) sv-pbe0 sv-pbe0-q13
|
|
2
|
|
1 0 1 4 3 2
|
|
1.1613088600 -3.963436E+00 1.642741E+00 -1.580692E+01 2.549538E+00 -5.162992E+00
|
|
1.0434828100 3.960094E+00 -1.684607E+00 1.794092E+01 -2.792423E+00 6.058703E+00
|
|
0.2870867900 8.439576E-01 -5.418388E-01 -2.445373E+00 -6.981907E-01 -6.552598E-01
|
|
0.0433174600 -4.399412E-03 1.183975E+00 5.766157E-01 -4.432961E-02 -6.656044E-01
|
|
1 2 3 4 2 2
|
|
4.0772434200 -1.996629E-03 -8.007532E-04 -4.607124E-01 1.966708E-01
|
|
1.5663099400 -3.292021E-02 8.309762E-02 -4.242430E-01 1.992210E-01
|
|
0.5027847600 4.130826E-01 -1.089282E+00 -3.327557E-01 -4.595143E-02
|
|
0.1187156200 7.605968E-01 8.150108E-01 -1.781195E-01 -9.353706E-01
|
|
|
|
Nd (4sp4df) min-pbe0 min-pbe0-q14
|
|
2
|
|
1 0 1 4 3 2
|
|
1.3177530900 -1.576856E+00 6.180633E-01 -5.055378E+00 8.041492E-01 -1.509943E+00
|
|
0.9767443800 1.623407E+00 -6.818125E-01 7.196252E+00 -1.088359E+00 2.452462E+00
|
|
0.2931042300 7.880671E-01 -5.013237E-01 -2.479014E+00 -6.743698E-01 -7.157877E-01
|
|
0.0437794000 -3.005394E-03 1.174921E+00 5.852714E-01 -4.082519E-02 -6.331329E-01
|
|
|
|
1 2 3 4 1 1
|
|
4.3002857400 1.291064E-04 -4.696432E-01
|
|
1.6906239700 -3.158642E-02 -4.242636E-01
|
|
0.5482618500 3.924547E-01 -3.228860E-01
|
|
0.1299964900 7.752447E-01 -1.605473E-01
|
|
|
|
Nd (4sp4df) sv-pbe0 sv-pbe0-q14
|
|
2
|
|
1 0 1 4 3 2
|
|
1.3177530900 -1.576856E+00 6.180633E-01 -5.055378E+00 8.041492E-01 -1.509943E+00
|
|
0.9767443800 1.623407E+00 -6.818125E-01 7.196252E+00 -1.088359E+00 2.452462E+00
|
|
0.2931042300 7.880671E-01 -5.013237E-01 -2.479014E+00 -6.743698E-01 -7.157877E-01
|
|
0.0437794000 -3.005394E-03 1.174921E+00 5.852714E-01 -4.082519E-02 -6.331329E-01
|
|
1 2 3 4 2 2
|
|
4.3002857400 1.291064E-04 -6.951858E-03 -4.696432E-01 1.922460E-01
|
|
1.6906239700 -3.158642E-02 8.957875E-02 -4.242636E-01 1.932787E-01
|
|
0.5482618500 3.924547E-01 -1.101139E+00 -3.228860E-01 -6.997152E-02
|
|
0.1299964900 7.752447E-01 8.035381E-01 -1.605473E-01 -9.317312E-01
|
|
|
|
Pm (4sp4df) min-pbe0 min-pbe0-q15
|
|
2
|
|
1 0 1 4 3 2
|
|
1.4314016100 1.090421E+00 4.149615E-01 -3.018526E+00 4.748728E-01 -7.077197E-01
|
|
0.9017888400 -1.215782E+00 -5.143442E-01 5.197451E+00 -8.111108E-01 1.243564E+00
|
|
0.2917141500 -7.157954E-01 -4.541756E-01 -2.576053E+00 -6.348262E-01 -2.893390E-01
|
|
0.0441950100 3.999845E-03 1.169070E+00 6.177385E-01 -3.628606E-02 -8.871761E-01
|
|
1 2 3 4 1 1
|
|
4.4221866400 -2.780646E-04 -4.790744E-01
|
|
1.7732035700 -2.673187E-02 -4.212341E-01
|
|
0.5815456100 3.841291E-01 -3.136212E-01
|
|
0.1391751800 7.788579E-01 -1.486704E-01
|
|
|
|
Pm (4sp4df) sv-pbe0 sv-pbe0-q15
|
|
2
|
|
1 0 1 4 3 2
|
|
1.4314016100 1.090421E+00 4.149615E-01 -3.018526E+00 4.748728E-01 -7.077197E-01
|
|
0.9017888400 -1.215782E+00 -5.143442E-01 5.197451E+00 -8.111108E-01 1.243564E+00
|
|
0.2917141500 -7.157954E-01 -4.541756E-01 -2.576053E+00 -6.348262E-01 -2.893390E-01
|
|
0.0441950100 3.999845E-03 1.169070E+00 6.177385E-01 -3.628606E-02 -8.871761E-01
|
|
1 2 3 4 2 2
|
|
4.4221866400 -2.780646E-04 -2.226161E-02 -4.790744E-01 9.687992E-02
|
|
1.7732035700 -2.673187E-02 1.466140E-01 -4.212341E-01 9.783562E-02
|
|
0.5815456100 3.841291E-01 -1.138422E+00 -3.136212E-01 1.963766E-01
|
|
0.1391751800 7.788579E-01 8.128346E-01 -1.486704E-01 -1.028169E+00
|
|
|
|
Sm (4sp4df) min-pbe0 min-pbe0-q16
|
|
2
|
|
1 0 1 4 3 2
|
|
1.5859281100 8.034046E-01 2.973425E-01 -1.744791E+00 2.752536E-01 -4.622713E-01
|
|
0.7998156100 -1.042950E+00 -4.562189E-01 3.964391E+00 -6.904131E-01 1.122728E+00
|
|
0.2815831500 -6.016626E-01 -3.815654E-01 -2.684713E+00 -5.706513E-01 -4.570807E-01
|
|
0.0445145200 4.407741E-03 1.162238E+00 6.760730E-01 -2.964826E-02 -8.246883E-01
|
|
1 2 3 4 1 1
|
|
4.6832932400 9.398545E-04 -4.821057E-01
|
|
1.9050176300 -2.664385E-02 -4.202636E-01
|
|
0.6276638600 3.653550E-01 -3.094976E-01
|
|
0.1507135000 7.922293E-01 -1.421494E-01
|
|
|
|
Sm (4sp4df) sv-pbe0 sv-pbe0-q16
|
|
2
|
|
1 0 1 4 3 2
|
|
1.5859281100 8.034046E-01 2.973425E-01 -1.744791E+00 2.752536E-01 -4.622713E-01
|
|
0.7998156100 -1.042950E+00 -4.562189E-01 3.964391E+00 -6.904131E-01 1.122728E+00
|
|
0.2815831500 -6.016626E-01 -3.815654E-01 -2.684713E+00 -5.706513E-01 -4.570807E-01
|
|
0.0445145200 4.407741E-03 1.162238E+00 6.760730E-01 -2.964826E-02 -8.246883E-01
|
|
1 2 3 4 2 2
|
|
4.6832932400 9.398545E-04 -2.749310E-02 -4.821057E-01 8.745198E-02
|
|
1.9050176300 -2.664385E-02 1.579233E-01 -4.202636E-01 8.753531E-02
|
|
0.6276638600 3.653550E-01 -1.151894E+00 -3.094976E-01 2.130886E-01
|
|
0.1507135000 7.922293E-01 8.023762E-01 -1.421494E-01 -1.033896E+00
|
|
|
|
Eu (4sp4df) min-pbe0 min-pbe0-q17
|
|
2
|
|
1 0 1 4 3 2
|
|
1.6938923700 8.284559E-01 2.988315E-01 -2.069791E+00 3.448000E-01 -5.029094E-01
|
|
0.9170875600 -9.754880E-01 -4.042014E-01 4.219581E+00 -6.971249E-01 1.062454E+00
|
|
0.3091628900 -6.964174E-01 -4.296561E-01 -2.541756E+00 -6.194936E-01 -3.291197E-01
|
|
0.0456607800 6.059896E-03 1.159970E+00 6.055926E-01 -3.578937E-02 -8.736086E-01
|
|
1 2 3 4 1 1
|
|
4.9103581000 1.303631E-03 -4.861007E-01
|
|
2.0186726900 -2.829511E-02 -4.191091E-01
|
|
0.6679399800 3.557360E-01 -3.046390E-01
|
|
0.1608101400 7.993547E-01 -1.372733E-01
|
|
|
|
Eu (4sp4df) sv-pbe0 sv-pbe0-q17
|
|
2
|
|
1 0 1 4 3 2
|
|
1.6938923700 8.284559E-01 2.988315E-01 -2.069791E+00 3.448000E-01 -5.029094E-01
|
|
0.9170875600 -9.754880E-01 -4.042014E-01 4.219581E+00 -6.971249E-01 1.062454E+00
|
|
0.3091628900 -6.964174E-01 -4.296561E-01 -2.541756E+00 -6.194936E-01 -3.291197E-01
|
|
0.0456607800 6.059896E-03 1.159970E+00 6.055926E-01 -3.578937E-02 -8.736086E-01
|
|
1 2 3 4 2 2
|
|
4.9103581000 1.303631E-03 -3.045031E-02 -4.861007E-01 8.209323E-02
|
|
2.0186726900 -2.829511E-02 1.693664E-01 -4.191091E-01 8.151961E-02
|
|
0.6679399800 3.557360E-01 -1.162750E+00 -3.046390E-01 2.202483E-01
|
|
0.1608101400 7.993547E-01 7.975614E-01 -1.372733E-01 -1.036916E+00
|
|
|
|
Gd (4sp4df) min-pbe0 min-pbe0-q18
|
|
2
|
|
1 0 1 4 3 2
|
|
1.6426207800 -1.083496E+00 -5.034583E-01 3.124613E+00 4.356106E-01 -8.082406E-01
|
|
1.0374001800 1.205688E+00 6.333802E-01 -5.573856E+00 -7.791228E-01 1.577572E+00
|
|
0.3567417700 7.181430E-01 5.646206E-01 2.997237E+00 -6.277283E-01 -4.795842E-01
|
|
0.0698972500 -2.508914E-04 -1.248680E+00 -8.144971E-01 -3.700557E-02 -7.897221E-01
|
|
1 2 3 4 1 1
|
|
5.1668107400 3.556211E-03 -4.940023E-01
|
|
2.2381622500 -3.866687E-02 -4.204699E-01
|
|
0.7902816200 3.771193E-01 -2.831205E-01
|
|
0.2207322800 7.657443E-01 -8.379090E-02
|
|
|
|
Gd (4sp4df) sv-pbe0 sv-pbe0-q18
|
|
2
|
|
1 0 1 4 3 2
|
|
1.6426207800 -1.083496E+00 -5.034583E-01 3.124613E+00 4.356106E-01 -8.082406E-01
|
|
1.0374001800 1.205688E+00 6.333802E-01 -5.573856E+00 -7.791228E-01 1.577572E+00
|
|
0.3567417700 7.181430E-01 5.646206E-01 2.997237E+00 -6.277283E-01 -4.795842E-01
|
|
0.0698972500 -2.508914E-04 -1.248680E+00 -8.144971E-01 -3.700557E-02 -7.897221E-01
|
|
1 2 3 4 2 2
|
|
5.1668107400 3.556211E-03 -4.269233E-02 -4.940023E-01 7.297021E-02
|
|
2.2381622500 -3.866687E-02 2.146102E-01 -4.204699E-01 1.210824E-01
|
|
0.7902816200 3.771193E-01 -1.250687E+00 -2.831205E-01 1.264868E-01
|
|
0.2207322800 7.657443E-01 9.127602E-01 -8.379090E-02 -1.031870E+00
|
|
|
|
Tb (4sp4df) min-pbe0 min-pbe0-q19
|
|
2
|
|
1 0 1 4 3 2
|
|
1.9072398900 7.406908E-01 2.563847E-01 -1.803177E+00 3.061818E-01 -4.373515E-01
|
|
0.9736675900 -8.981003E-01 -3.588895E-01 3.916969E+00 -6.640827E-01 9.896580E-01
|
|
0.3303551100 -6.928098E-01 -4.183458E-01 -2.489774E+00 -6.163286E-01 -3.274338E-01
|
|
0.0473417200 7.383881E-03 1.152858E+00 5.859728E-01 -3.646449E-02 -8.749871E-01
|
|
1 2 3 4 1 1
|
|
5.3432827600 2.169266E-03 -4.939883E-01
|
|
2.2410716100 -2.740757E-02 -4.162031E-01
|
|
0.7449837600 3.355559E-01 -2.955793E-01
|
|
0.1797148700 8.132585E-01 -1.302785E-01
|
|
|
|
Tb (4sp4df) sv-pbe0 sv-pbe0-q19
|
|
2
|
|
1 0 1 4 3 2
|
|
1.9072398900 7.406908E-01 2.563847E-01 -1.803177E+00 3.061818E-01 -4.373515E-01
|
|
0.9736675900 -8.981003E-01 -3.588895E-01 3.916969E+00 -6.640827E-01 9.896580E-01
|
|
0.3303551100 -6.928098E-01 -4.183458E-01 -2.489774E+00 -6.163286E-01 -3.274338E-01
|
|
0.0473417200 7.383881E-03 1.152858E+00 5.859728E-01 -3.646449E-02 -8.749871E-01
|
|
1 2 3 4 2 2
|
|
5.3432827600 2.169266E-03 -3.657924E-02 -4.939883E-01 7.265093E-02
|
|
2.2410716100 -2.740757E-02 1.832066E-01 -4.162031E-01 6.898354E-02
|
|
0.7449837600 3.355559E-01 -1.176742E+00 -2.955793E-01 2.378444E-01
|
|
0.1797148700 8.132585E-01 7.857031E-01 -1.302785E-01 -1.042508E+00
|
|
|
|
Dy (4sp4df) min-pbe0 min-pbe0-q20
|
|
2
|
|
1 0 1 4 3 2
|
|
1.9823562600 6.890658E-01 2.368781E-01 -1.422906E+00 2.316855E-01 -3.807657E-01
|
|
0.9116987300 -9.458026E-01 -3.892254E-01 3.552682E+00 -6.561265E-01 1.034960E+00
|
|
0.3205146700 -5.938421E-01 -3.568221E-01 -2.561976E+00 -5.657011E-01 -4.653405E-01
|
|
0.0476169400 6.883815E-03 1.146366E+00 6.332553E-01 -3.056849E-02 -8.210553E-01
|
|
1 2 3 4 1 1
|
|
5.6417870900 2.764135E-03 -4.934693E-01
|
|
2.3844211000 -2.674591E-02 -4.156055E-01
|
|
0.7942944500 3.221067E-01 -2.947179E-01
|
|
0.1923447800 8.219981E-01 -1.299634E-01
|
|
|
|
Dy (4sp4df) sv-pbe0 sv-pbe0-q20
|
|
2
|
|
1 0 1 4 3 2
|
|
1.9823562600 6.890658E-01 2.368781E-01 -1.422906E+00 2.316855E-01 -3.807657E-01
|
|
0.9116987300 -9.458026E-01 -3.892254E-01 3.552682E+00 -6.561265E-01 1.034960E+00
|
|
0.3205146700 -5.938421E-01 -3.568221E-01 -2.561976E+00 -5.657011E-01 -4.653405E-01
|
|
0.0476169400 6.883815E-03 1.146366E+00 6.332553E-01 -3.056849E-02 -8.210553E-01
|
|
1 2 3 4 2 2
|
|
5.6417870900 2.764135E-03 -4.049113E-02 -4.934693E-01 6.831444E-02
|
|
2.3844211000 -2.674591E-02 1.914822E-01 -4.156055E-01 6.133847E-02
|
|
0.7942944500 3.221067E-01 -1.186078E+00 -2.947179E-01 2.559366E-01
|
|
0.1923447800 8.219981E-01 7.791480E-01 -1.299634E-01 -1.046495E+00
|
|
|
|
Ho (4sp4df) min-pbe0 min-pbe0-q21
|
|
2
|
|
1 0 1 4 3 2
|
|
2.0814626100 6.698263E-01 2.278177E-01 -1.370142E+00 2.360771E-01 -3.719904E-01
|
|
0.9397541800 -9.272992E-01 -3.795244E-01 3.481898E+00 -6.549662E-01 1.023057E+00
|
|
0.3299894900 -5.946185E-01 -3.519371E-01 -2.537753E+00 -5.672375E-01 -4.637907E-01
|
|
0.0484960000 7.809758E-03 1.143545E+00 6.261780E-01 -3.100997E-02 -8.212481E-01
|
|
1 2 3 4 1 1
|
|
5.9565337700 3.467742E-03 -4.937509E-01
|
|
2.5305275400 -2.769953E-02 -4.143001E-01
|
|
0.8439050200 3.086256E-01 -2.943307E-01
|
|
0.2050599900 8.310920E-01 -1.304690E-01
|
|
|
|
Ho (4sp4df) sv-pbe0 sv-pbe0-q21
|
|
2
|
|
1 0 1 4 3 2
|
|
2.0814626100 6.698263E-01 2.278177E-01 -1.370142E+00 2.360771E-01 -3.719904E-01
|
|
0.9397541800 -9.272992E-01 -3.795244E-01 3.481898E+00 -6.549662E-01 1.023057E+00
|
|
0.3299894900 -5.946185E-01 -3.519371E-01 -2.537753E+00 -5.672375E-01 -4.637907E-01
|
|
0.0484960000 7.809758E-03 1.143545E+00 6.261780E-01 -3.100997E-02 -8.212481E-01
|
|
1 2 3 4 2 2
|
|
5.9565337700 3.467742E-03 -4.452390E-02 -4.937509E-01 6.574775E-02
|
|
2.5305275400 -2.769953E-02 2.028195E-01 -4.143001E-01 5.466750E-02
|
|
0.8439050200 3.086256E-01 -1.197056E+00 -2.943307E-01 2.715599E-01
|
|
0.2050599900 8.310920E-01 7.720184E-01 -1.304690E-01 -1.049668E+00
|
|
|
|
Er (4sp4df) min-pbe0 min-pbe0-q22
|
|
2
|
|
1 0 1 4 3 2
|
|
2.1752932800 6.552281E-01 2.208943E-01 -1.291752E+00 2.157104E-01 -3.523005E-01
|
|
0.9542497500 -9.349224E-01 -3.815052E-01 3.388020E+00 -6.504496E-01 1.021465E+00
|
|
0.3359922200 -5.723487E-01 -3.348263E-01 -2.530856E+00 -5.570389E-01 -4.907839E-01
|
|
0.0492355200 7.664999E-03 1.139463E+00 6.293644E-01 -3.003198E-02 -8.093577E-01
|
|
1 2 3 4 1 1
|
|
6.2623604500 3.879830E-03 -4.951288E-01
|
|
2.6740651300 -2.590142E-02 -4.127200E-01
|
|
0.8927500000 2.976387E-01 -2.931182E-01
|
|
0.2173556700 8.378572E-01 -1.306927E-01
|
|
|
|
Er (4sp4df) sv-pbe0 sv-pbe0-q22
|
|
2
|
|
1 0 1 4 3 2
|
|
2.1752932800 6.552281E-01 2.208943E-01 -1.291752E+00 2.157104E-01 -3.523005E-01
|
|
0.9542497500 -9.349224E-01 -3.815052E-01 3.388020E+00 -6.504496E-01 1.021465E+00
|
|
0.3359922200 -5.723487E-01 -3.348263E-01 -2.530856E+00 -5.570389E-01 -4.907839E-01
|
|
0.0492355200 7.664999E-03 1.139463E+00 6.293644E-01 -3.003198E-02 -8.093577E-01
|
|
1 2 3 4 2 2
|
|
6.2623604500 3.879830E-03 -4.737119E-02 -4.951288E-01 6.358080E-02
|
|
2.6740651300 -2.590142E-02 2.060998E-01 -4.127200E-01 4.865936E-02
|
|
0.8927500000 2.976387E-01 -1.201779E+00 -2.931182E-01 2.843779E-01
|
|
0.2173556700 8.378572E-01 7.659741E-01 -1.306927E-01 -1.052147E+00
|
|
|
|
Tm (4sp4df) min-pbe0 min-pbe0-q23
|
|
2
|
|
1 0 1 4 3 2
|
|
2.2420859600 6.678150E-01 2.227402E-01 -1.343325E+00 2.103011E-01 -3.575832E-01
|
|
1.0092001400 -9.382310E-01 -3.767825E-01 3.418041E+00 -6.434881E-01 1.013984E+00
|
|
0.3506629500 -5.837429E-01 -3.351874E-01 -2.491548E+00 -5.645342E-01 -4.758116E-01
|
|
0.0501534500 7.540937E-03 1.135744E+00 6.120211E-01 -3.108283E-02 -8.155283E-01
|
|
1 2 3 4 1 1
|
|
6.6195546900 4.078880E-03 -4.934034E-01
|
|
2.8366890400 -2.248452E-02 -4.129330E-01
|
|
0.9488666900 2.886615E-01 -2.931049E-01
|
|
0.2317132500 8.426946E-01 -1.319976E-01
|
|
|
|
Tm (4sp4df) sv-pbe0 sv-pbe0-q23
|
|
2
|
|
1 0 1 4 3 2
|
|
2.2420859600 6.678150E-01 2.227402E-01 -1.343325E+00 2.103011E-01 -3.575832E-01
|
|
1.0092001400 -9.382310E-01 -3.767825E-01 3.418041E+00 -6.434881E-01 1.013984E+00
|
|
0.3506629500 -5.837429E-01 -3.351874E-01 -2.491548E+00 -5.645342E-01 -4.758116E-01
|
|
0.0501534500 7.540937E-03 1.135744E+00 6.120211E-01 -3.108283E-02 -8.155283E-01
|
|
1 2 3 4 2 2
|
|
6.6195546900 4.078880E-03 -4.941671E-02 -4.934034E-01 6.210814E-02
|
|
2.8366890400 -2.248452E-02 2.045220E-01 -4.129330E-01 4.425363E-02
|
|
0.9488666900 2.886615E-01 -1.203431E+00 -2.931049E-01 2.960634E-01
|
|
0.2317132500 8.426946E-01 7.621765E-01 -1.319976E-01 -1.054251E+00
|
|
|
|
Yb (4sp4df) min-pbe0 min-pbe0-q24
|
|
2
|
|
1 0 1 4 3 2
|
|
2.3862296800 5.971595E-01 1.975379E-01 -1.030246E+00 1.507306E-01 -2.908198E-01
|
|
0.9387779100 -9.703218E-01 -3.983754E-01 3.097068E+00 -6.492237E-01 1.035598E+00
|
|
0.3365610900 -4.812464E-01 -2.763068E-01 -2.547903E+00 -5.115619E-01 -6.016590E-01
|
|
0.0504500800 6.334133E-03 1.129755E+00 6.639019E-01 -2.543283E-02 -7.573104E-01
|
|
1 2 3 4 1 1
|
|
6.8817105000 5.244081E-03 -5.023180E-01
|
|
2.9790285200 -3.368680E-02 -4.087081E-01
|
|
0.9924178700 2.791899E-01 -2.869224E-01
|
|
0.2412534900 8.521208E-01 -1.293909E-01
|
|
|
|
Yb (4sp4df) sv-pbe0 sv-pbe0-q24
|
|
2
|
|
1 0 1 4 3 2
|
|
2.3862296800 5.971595E-01 1.975379E-01 -1.030246E+00 1.507306E-01 -2.908198E-01
|
|
0.9387779100 -9.703218E-01 -3.983754E-01 3.097068E+00 -6.492237E-01 1.035598E+00
|
|
0.3365610900 -4.812464E-01 -2.763068E-01 -2.547903E+00 -5.115619E-01 -6.016590E-01
|
|
0.0504500800 6.334133E-03 1.129755E+00 6.639019E-01 -2.543283E-02 -7.573104E-01
|
|
1 2 3 4 2 2
|
|
6.8817105000 5.244081E-03 -5.629861E-02 -5.023180E-01 5.818522E-02
|
|
2.9790285200 -3.368680E-02 2.421630E-01 -4.087081E-01 3.494750E-02
|
|
0.9924178700 2.791899E-01 -1.225533E+00 -2.869224E-01 3.087192E-01
|
|
0.2412534900 8.521208E-01 7.519732E-01 -1.293909E-01 -1.056283E+00
|
|
|
|
Lu (4sp4df) min-pbe0 min-pbe0-q25
|
|
2
|
|
1 0 1 4 3 2
|
|
2.4692179900 -6.636850E-01 -2.776875E-01 1.390695E+00 2.018104E-01 -3.587240E-01
|
|
1.0997807100 9.267351E-01 4.684394E-01 -3.742423E+00 -6.319778E-01 1.173130E+00
|
|
0.4081693400 5.849209E-01 4.542997E-01 2.957868E+00 -5.575908E-01 -5.703174E-01
|
|
0.0804556500 -4.776902E-03 -1.224370E+00 -8.433957E-01 -3.280328E-02 -7.499196E-01
|
|
1 2 3 4 1 1
|
|
7.3328552700 7.306623E-03 -5.054992E-01
|
|
3.3039454000 -3.995311E-02 -4.095126E-01
|
|
1.1487476300 2.882708E-01 -2.736810E-01
|
|
0.3120689800 8.350442E-01 -9.281891E-02
|
|
|
|
Lu (4sp4df) sv-pbe0 sv-pbe0-q25
|
|
2
|
|
1 0 1 4 3 2
|
|
2.4692179900 -6.636850E-01 -2.776875E-01 1.390695E+00 2.018104E-01 -3.587240E-01
|
|
1.0997807100 9.267351E-01 4.684394E-01 -3.742423E+00 -6.319778E-01 1.173130E+00
|
|
0.4081693400 5.849209E-01 4.542997E-01 2.957868E+00 -5.575908E-01 -5.703174E-01
|
|
0.0804556500 -4.776902E-03 -1.224370E+00 -8.433957E-01 -3.280328E-02 -7.499196E-01
|
|
1 2 3 4 2 2
|
|
7.3328552700 7.306623E-03 -6.992718E-02 -5.054992E-01 5.475974E-02
|
|
3.3039454000 -3.995311E-02 2.831116E-01 -4.095126E-01 5.996518E-02
|
|
1.1487476300 2.882708E-01 -1.295870E+00 -2.736810E-01 2.502013E-01
|
|
0.3120689800 8.350442E-01 8.384570E-01 -9.281891E-02 -1.064845E+00
|
|
|
|
Hf (4sp3d) min-pbe0 min-pbe0-q12 sv-pbe0 sv-pbe0-q12
|
|
2
|
|
1 0 1 4 3 2
|
|
2.1012423800 -4.758218E+00 1.788256E+00 -1.705103E+01 2.325372E+00 -3.356718E+00
|
|
1.8908538700 4.763092E+00 -1.824551E+00 1.910810E+01 -2.578365E+00 3.857877E+00
|
|
0.5068545800 8.001757E-01 -5.138778E-01 -2.415085E+00 -7.081777E-01 -2.079298E-01
|
|
0.0732230300 1.271835E-03 1.171285E+00 5.553101E-01 -4.241143E-02 -9.008032E-01
|
|
2 2 2 3 2
|
|
0.8802982200 -3.497002E-01 3.264164E-01
|
|
0.2883868000 -5.126205E-01 5.496353E-01
|
|
0.0846791800 -3.879238E-01 -1.042822E+00
|
|
|
|
Ta (4sp3d) min-pbe0 min-pbe0-q13 sv-pbe0 sv-pbe0-q13
|
|
2
|
|
1 0 1 4 3 2
|
|
2.8406766000 7.143060E-01 2.395910E-01 -1.915588E+00 3.393604E-01 -4.396160E-01
|
|
1.5215192800 -7.516254E-01 -2.973046E-01 4.181298E+00 -6.219862E-01 1.019030E+00
|
|
0.5348434900 -8.072008E-01 -5.337996E-01 -2.572619E+00 -6.713283E-01 -2.911508E-01
|
|
0.0814620400 4.679655E-03 1.184734E+00 5.964583E-01 -4.104212E-02 -8.815617E-01
|
|
2 2 2 3 2
|
|
1.0477086200 -3.282539E-01 2.979984E-01
|
|
0.3627736400 -5.239268E-01 5.853672E-01
|
|
0.1082485300 -3.822654E-01 -1.060415E+00
|
|
|
|
W (4sp3d) min-pbe0 min-pbe0-q14 sv-pbe0 sv-pbe0-q14
|
|
2
|
|
1 0 1 4 3 2
|
|
2.8919276800 7.948853E-01 2.654691E-01 -2.163280E+00 3.779725E-01 -5.064073E-01
|
|
1.6433131200 -8.254627E-01 -3.250984E-01 4.466374E+00 -6.582173E-01 1.096184E+00
|
|
0.5752544200 -8.103157E-01 -5.382765E-01 -2.603185E+00 -6.737202E-01 -3.026158E-01
|
|
0.0880237800 3.660178E-03 1.186307E+00 6.023163E-01 -3.914524E-02 -8.790034E-01
|
|
2 2 2 3 2
|
|
1.1658442200 -3.267863E-01 2.869218E-01
|
|
0.4177928500 -5.307037E-01 5.931853E-01
|
|
0.1271698300 -3.655389E-01 -1.076436E+00
|
|
|
|
Re (4sp3d) min-pbe0 min-pbe0-q15 sv-pbe0 sv-pbe0-q15
|
|
2
|
|
1 0 1 4 3 2
|
|
2.9810608900 8.181189E-01 -2.694159E-01 1.996950E+00 3.558203E-01 -5.005609E-01
|
|
1.6559105000 -8.998087E-01 3.612087E-01 -4.372778E+00 -6.721606E-01 1.163582E+00
|
|
0.5982611500 -7.574322E-01 5.071312E-01 2.703389E+00 -6.440152E-01 -3.950117E-01
|
|
0.0936308800 3.579332E-03 -1.185147E+00 -6.356122E-01 -3.424681E-02 -8.486697E-01
|
|
2 2 2 3 2
|
|
1.2800585700 -3.269019E-01 2.786449E-01
|
|
0.4711043600 -5.355785E-01 5.987676E-01
|
|
0.1456896500 -3.516243E-01 -1.089389E+00
|
|
|
|
Os (4sp3d) min-pbe0 min-pbe0-q16 sv-pbe0 sv-pbe0-q16
|
|
2
|
|
1 0 1 4 3 2
|
|
3.1187215900 8.247987E-01 -2.598272E-01 1.906635E+00 3.478970E-01 5.143414E-01
|
|
1.7011162000 -9.384277E-01 3.699254E-01 -4.332723E+00 -6.825708E-01 -1.389760E+00
|
|
0.6281196700 -7.240004E-01 4.887434E-01 2.774220E+00 -6.262692E-01 1.285403E+00
|
|
0.0991349600 3.469818E-03 -1.183435E+00 -6.542077E-01 -3.120606E-02 -1.090100E+00
|
|
2 2 2 3 2
|
|
1.3759032400 -3.334657E-01 1.245824E-01
|
|
0.5169289700 -5.372441E-01 7.586387E-01
|
|
0.1623292300 -3.362178E-01 -1.158730E+00
|
|
|
|
Ir (4sp3d) min-pbe0 min-pbe0-q17 sv-pbe0 sv-pbe0-q17
|
|
2
|
|
1 0 1 4 3 2
|
|
3.2447603000 8.555498E-01 -2.517368E-01 1.863785E+00 3.514495E-01 5.351215E-01
|
|
1.7842245700 -9.856108E-01 3.683077E-01 -4.314155E+00 -6.947484E-01 -1.440869E+00
|
|
0.6647922200 -7.056619E-01 4.814161E-01 2.785019E+00 -6.190181E-01 1.313607E+00
|
|
0.1044789900 2.973725E-03 -1.181232E+00 -6.548966E-01 -2.930746E-02 -1.085549E+00
|
|
2 2 2 3 2
|
|
1.4982771100 -3.292638E-01 1.009316E-01
|
|
0.5735133400 -5.415682E-01 7.845667E-01
|
|
0.1815905200 -3.301854E-01 -1.171826E+00
|
|
|
|
Pt (4sp3d) min-pbe0 min-pbe0-q18 sv-pbe0 sv-pbe0-q18
|
|
2
|
|
1 0 1 4 3 2
|
|
2.6805625900 5.287017E+00 2.189596E+00 -1.613335E+01 2.259375E+00 5.151208E+00
|
|
2.4000300500 -5.408276E+00 -2.335572E+00 1.852715E+01 -2.584561E+00 -6.220710E+00
|
|
0.7261396000 -6.849646E-01 -4.088570E-01 -2.811133E+00 -6.454193E-01 1.431972E+00
|
|
0.1094292400 -3.556724E-03 1.159192E+00 6.565971E-01 -2.664804E-02 -9.962266E-01
|
|
2 2 2 3 2
|
|
1.1854876900 -5.298958E-01 2.217679E-01
|
|
0.4105192000 -4.749973E-01 5.157255E-01
|
|
0.1371522200 -1.883169E-01 -1.167440E+00
|
|
|
|
Au (4sp3d) min-pbe0 min-pbe0-q19 sv-pbe0 sv-pbe0-q19
|
|
2
|
|
1 0 1 4 3 2
|
|
2.8328527600 5.526346E+00 -2.206980E+00 1.653049E+01 2.314413E+00 5.265607E+00
|
|
2.5447317100 -5.653578E+00 2.352771E+00 -1.892319E+01 -2.653408E+00 -6.341233E+00
|
|
0.7701900700 -6.772047E-01 4.016746E-01 2.798555E+00 -6.359202E-01 1.430038E+00
|
|
0.1140481900 -3.503429E-03 -1.154944E+00 -6.467081E-01 -2.540081E-02 -9.863300E-01
|
|
2 2 2 3 2
|
|
1.2470265300 -5.461160E-01 2.154722E-01
|
|
0.4339041200 -4.667246E-01 5.091223E-01
|
|
0.1460084300 -1.746601E-01 -1.172833E+00
|
|
|
|
Hg (4sp3d) min-pbe0 min-pbe0-q12 sv-pbe0 sv-pbe0-q12
|
|
2
|
|
1 0 1 4 2 1
|
|
1.9361355000 1.474378E-01 -1.898397E-01 1.733534E-02
|
|
0.9892017300 -4.931161E-01 6.436400E-01 -8.082138E-02
|
|
0.1675195800 7.264529E-01 -2.125225E+00 2.635642E-01
|
|
0.0593280800 4.771151E-01 1.850089E+00 8.067889E-01
|
|
2 2 2 3 2
|
|
1.4710362500 -4.747122E-01 7.417533E-02
|
|
0.5630206200 -4.857324E-01 7.459885E-01
|
|
0.1910074100 -2.226475E-01 -1.239361E+00
|
|
|
|
Tl (4sp3d) min-pbe0 min-pbe0-q13 sv-pbe0 sv-pbe0-q13
|
|
2
|
|
1 0 1 4 2 2
|
|
1.5158591500 1.539939E+00 -1.513391E+00 3.340729E-01 -5.809166E-01
|
|
1.3558663100 -1.891358E+00 1.851915E+00 -3.925714E-01 6.852873E-01
|
|
0.1660322400 9.400822E-01 -1.707829E+00 4.850501E-01 -1.315371E+00
|
|
0.0506121500 2.616644E-01 1.666307E+00 6.295506E-01 1.190382E+00
|
|
2 2 2 3 2
|
|
1.5294754800 -5.131876E-01 -1.406826E-01
|
|
0.5982116200 -4.695842E-01 1.006066E+00
|
|
0.2170743400 -1.788638E-01 -1.361095E+00
|
|
|
|
Pb (4sp3d) min-pbe0 min-pbe0-q14 sv-pbe0 sv-pbe0-q14
|
|
2
|
|
1 0 1 4 2 2
|
|
1.6460530800 1.683961E+00 -1.574537E+00 3.396182E-01 -5.331158E-01
|
|
1.4723329700 -2.061215E+00 1.926450E+00 -4.240852E-01 6.606152E-01
|
|
0.1874312200 9.873251E-01 -1.742655E+00 5.620047E-01 -1.314703E+00
|
|
0.0584074800 2.263902E-01 1.703482E+00 5.584848E-01 1.245786E+00
|
|
2 2 2 3 2
|
|
1.8413218800 -4.322917E-01 -2.291087E-01
|
|
0.7831317400 -5.040545E-01 1.177162E+00
|
|
0.2917527200 -2.146488E-01 -1.408383E+00
|
|
|
|
Bi (4sp3d) min-pbe0 min-pbe0-q15 sv-pbe0 sv-pbe0-q15
|
|
2
|
|
1 0 1 4 2 2
|
|
1.7739890000 1.800233E+00 -1.691684E+00 3.609115E-01 -5.346647E-01
|
|
1.5858553500 -2.203579E+00 2.072434E+00 -4.554886E-01 6.689586E-01
|
|
0.2132741200 1.012987E+00 -1.824799E+00 6.035067E-01 -1.336718E+00
|
|
0.0687960200 2.162185E-01 1.757959E+00 5.167185E-01 1.295226E+00
|
|
2 2 2 3 2
|
|
1.9869766000 -4.307853E-01 -2.556327E-01
|
|
0.8707728000 -5.053544E-01 1.242145E+00
|
|
0.3356417900 -2.038187E-01 -1.452507E+00
|
|
|
|
Po (3s3p) min-pbe0 min-pbe0-q6
|
|
3
|
|
1 0 0 3 1
|
|
0.6250991800 -3.842047E+00
|
|
0.5498915900 3.930783E+00
|
|
0.1463181000 7.505591E-01
|
|
2 1 1 3 1
|
|
1.1034082000 -9.741046E-02
|
|
0.2409395100 6.378863E-01
|
|
0.0787137800 4.864292E-01
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|
|
|
|
Po (3s3p) sv-pbe0 sv-pbe0-q6
|
|
3
|
|
1 0 0 3 2
|
|
0.6250991800 -3.842047E+00 1.192756E+01
|
|
0.5498915900 3.930783E+00 -1.377463E+01
|
|
0.1463181000 7.505591E-01 1.908794E+00
|
|
2 1 1 3 2
|
|
1.1034082000 -9.741046E-02 1.237590E-01
|
|
0.2409395100 6.378863E-01 -1.340226E+00
|
|
0.0787137800 4.864292E-01 1.317713E+00
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|
|
|
|
At (3s3p) min-pbe0 min-pbe0-q7
|
|
3
|
|
1 0 0 3 1
|
|
0.6477267100 -5.169620E+00
|
|
0.5819367500 5.312715E+00
|
|
0.1560509900 6.869875E-01
|
|
2 1 1 3 1
|
|
1.0948431900 -1.529446E-01
|
|
0.2894822500 6.462958E-01
|
|
0.0946053200 5.078024E-01
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|
|
|
|
At (3s3p) sv-pbe0 sv-pbe0-q7
|
|
3
|
|
1 0 0 3 2
|
|
0.6477267100 -5.169620E+00 1.499689E+01
|
|
0.5819367500 5.312715E+00 -1.687140E+01
|
|
0.1560509900 6.869875E-01 1.990342E+00
|
|
2 1 1 3 2
|
|
1.0948431900 -1.529446E-01 2.292364E-01
|
|
0.2894822500 6.462958E-01 -1.444652E+00
|
|
0.0946053200 5.078024E-01 1.335483E+00
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|
|
|
|
Rn (3s3p) min-pbe0 min-pbe0-q8
|
|
3
|
|
1 0 0 3 1
|
|
0.6913067700 -5.442919E+00
|
|
0.6214403600 5.611550E+00
|
|
0.1698753400 6.574221E-01
|
|
2 1 1 3 1
|
|
1.1417798400 -1.666300E-01
|
|
0.3251461100 6.619896E-01
|
|
0.1074717600 5.013081E-01
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|
|
|
|
Rn (3s3p) sv-pbe0 sv-pbe0-q8
|
|
3
|
|
1 0 0 3 2
|
|
0.6913067700 -5.442919E+00 1.519655E+01
|
|
0.6214403600 5.611550E+00 -1.710963E+01
|
|
0.1698753400 6.574221E-01 2.042581E+00
|
|
2 1 1 3 2
|
|
1.1417798400 -1.666300E-01 2.540108E-01
|
|
0.3251461100 6.619896E-01 -1.484305E+00
|
|
0.1074717600 5.013081E-01 1.356468E+00
|
|
3 2 2 1 1
|
|
0.2500000000 1.000000000
|