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BASIS_MINBAS
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BASIS_MINBAS
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#
# MINBAS for
# HGH Pseudopotentials optimized for PBE
#
# &METHOD
# METHOD_TYPE KOHN-SHAM
# RELATIVISTIC DKH(3)
# &XC
# &XC_FUNCTIONAL PBE
# &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-pbe min-pbe-q1
1
1 0 0 3 1
7.1035493200 3.776585E-02
1.2936087800 2.171247E-01
0.2361727400 8.391798E-01
H (3s) sv-pbe sv-pbe-q1
1
1 0 0 3 2
7.1035493200 3.776585E-02 -1.012837E-02
1.2936087800 2.171247E-01 -1.235097E+00
0.2361727400 8.391798E-01 9.556522E-01
He (3s) min-pbe min-pbe-q2
1
1 0 0 3 1
7.9191071600 1.339677E-01
1.4657590600 4.595305E-01
0.3049877100 5.647454E-01
He (3s) sv-pbe sv-pbe-q2
2
1 0 0 3 2
7.9191071600 1.339677E-01 -1.458380E-01
1.4657590600 4.595305E-01 -1.062422E+00
0.3049877100 5.647454E-01 1.170167E+00
2 1 1 1 1
1.00000000 1.0000000
Li (3s) min-pbe min-pbe-q1
2
1 0 0 3 1
0.7214517900 -1.248391E-01
0.0640852200 6.833448E-01
0.0227519700 3.977994E-01
2 1 1 2 1
0.4500000000 0.3710000000
0.1000000000 1.0000000000
Li (3s) sv-pbe sv-pbe-q1
2
1 0 0 3 2
0.7214517900 -1.248391E-01 1.207600E-01
0.0640852200 6.833448E-01 -1.738973E+00
0.0227519700 3.977994E-01 1.754883E+00
2 1 1 2 1
0.4500000000 0.3710000000
0.1000000000 1.0000000000
Be (3s) min-pbe min-pbe-q2
1
1 0 0 3 1
1.5306669300 -1.557610E-01
0.1661658400 6.182376E-01
0.0545644100 4.846008E-01
Be (3s) sv-pbe sv-pbe-q2
1
1 0 0 3 2
1.5306669300 -1.557610E-01 1.763995E-01
0.1661658400 6.182376E-01 -1.705629E+00
0.0545644100 4.846008E-01 1.642906E+00
B (3s3p) min-pbe min-pbe-q3
2
1 0 0 3 1
2.8617526700 -1.432869E-01
0.2851097200 6.425180E-01
0.0912439000 4.562194E-01
1 1 1 3 1
1.9443842800 1.490566E-01
0.4249043600 4.972145E-01
0.0996633600 5.696899E-01
B (3s3p) sv-pbe sv-pbe-q3
3
1 0 0 3 2
2.8617526700 -1.432869E-01 1.660174E-01
0.2851097200 6.425180E-01 -1.647947E+00
0.0912439000 4.562194E-01 1.616700E+00
1 1 1 3 2
1.9443842800 1.490566E-01 -1.629913E-01
0.4249043600 4.972145E-01 -9.085251E-01
0.0996633600 5.696899E-01 1.025870E+00
3 2 2 1 1
0.500000000 1.000000000
C (3s3p) min-pbe min-pbe-q4
2
1 0 0 3 1
4.4221572600 -1.443938E-01
0.4497194700 6.335525E-01
0.1403120600 4.684408E-01
1 1 1 3 1
3.0724064800 1.599813E-01
0.6878889700 5.001740E-01
0.1583619500 5.620596E-01
C (3s3p) sv-pbe sv-pbe-q4
3
1 0 0 3 2
4.4221572600 -1.443938E-01 1.668909E-01
0.4497194700 6.335525E-01 -1.623137E+00
0.1403120600 4.684408E-01 1.584083E+00
1 1 1 3 2
3.0724064800 1.599813E-01 -1.700507E-01
0.6878889700 5.001740E-01 -8.856260E-01
0.1583619500 5.620596E-01 1.021326E+00
3 2 2 1 1
0.800000000 1.000000000
N (3s3p) min-pbe min-pbe-q5
2
1 0 0 3 1
6.3077665100 -1.444788E-01
0.6486315900 6.270734E-01
0.1982020200 4.771811E-01
1 1 1 3 1
4.4476663300 1.670078E-01
1.0091567200 5.019165E-01
0.2286906100 5.578035E-01
N (3s3p) sv-pbe sv-pbe-q5
3
1 0 0 3 2
6.3077665100 -1.444788E-01 1.672767E-01
0.6486315900 6.270734E-01 -1.602721E+00
0.1982020200 4.771811E-01 1.558489E+00
1 1 1 3 2
4.4476663300 1.670078E-01 -1.741010E-01
1.0091567200 5.019165E-01 -8.701447E-01
0.2286906100 5.578035E-01 1.016961E+00
3 2 2 1 1
1.000000000 1.000000000
O (3s3p) min-pbe min-pbe-q6
2
1 0 0 3 1
8.5249436500 -1.442403E-01
0.8811997600 6.224533E-01
0.2647797400 4.834207E-01
1 1 1 3 1
6.0633977300 1.720330E-01
1.3868359000 5.031532E-01
0.3102881200 5.549926E-01
O (3s3p) sv-pbe sv-pbe-q6
3
1 0 0 3 2
8.5249436500 -1.442403E-01 1.675925E-01
0.8811997600 6.224533E-01 -1.586284E+00
0.2647797400 4.834207E-01 1.538600E+00
1 1 1 3 2
6.0633977300 1.720330E-01 -1.765924E-01
1.3868359000 5.031532E-01 -8.590461E-01
0.3102881200 5.549926E-01 1.013420E+00
3 2 2 1 1
1.200000000 1.000000000
F (3s3p) min-pbe min-pbe-q7
2
1 0 0 3 1
11.0763505100 -1.439302E-01
1.1472294300 6.190560E-01
0.3400229000 4.880352E-01
1 1 1 3 1
7.9192517900 1.758085E-01
1.8204690100 5.040684E-01
0.4030493200 5.530445E-01
F (3s3p) sv-pbe sv-pbe-q7
3
1 0 0 3 2
11.0763505100 -1.439302E-01 1.678460E-01
1.1472294300 6.190560E-01 -1.572940E+00
0.3400229000 4.880352E-01 1.522864E+00
1 1 1 3 2
7.9192517900 1.758085E-01 -1.782618E-01
1.8204690100 5.040684E-01 -8.507012E-01
0.4030493200 5.530445E-01 1.010501E+00
3 2 2 1 1
1.400000000 1.000000000
Ne (3s3p) min-pbe min-pbe-q8
2
1 0 0 3 1
13.9784622600 -1.431658E-01
1.4456192300 6.167669E-01
0.4236136400 4.911040E-01
1 1 1 3 1
10.1228949400 1.771926E-01
2.3255888900 5.043156E-01
0.5093469200 5.536362E-01
Ne (3s3p) sv-pbe sv-pbe-q8
3
1 0 0 3 2
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