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20845 lines
891 KiB
Text
20845 lines
891 KiB
Text
# CP2K BASIS_TB_UZH
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# Generated by tools/generate_tb_basis.py on 2026-05-15 10:45:45 UTC
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#
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# Derived from BASIS_TB. Most static TB basis blocks are expanded
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# over all available GTH q-values found in data/POTENTIAL_UZH.
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# PTB vDZP entries are restricted to the valence charges implied by
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# the PTB ECP/core partitioning.
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#
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# Use with:
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# BASIS_SET_FILE_NAME BASIS_TB_UZH
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# POTENTIAL_FILE_NAME POTENTIAL_UZH
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# POTENTIAL GTH-<XC>-qX, matching the basis -qX suffix
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#
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# Basis aliases end in CP2K-style -qX. The same basis alias can be
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# paired with the corresponding GTH-PBE-qX, GTH-SCAN-qX, or
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# GTH-PBE0-qX potential if that potential exists in POTENTIAL_UZH.
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# PTB vDZP and vDZP auxiliary aliases are only present when X matches
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# the PTB valence electron count: H-Be use no PTB ECP, B-Rn use the
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# core partitioning from the PTB .ecp source file.
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#
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# Sources:
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# - qvSZP: https://github.com/grimme-lab/qvSZP @ cd334a8954d4
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#
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# - q-vSZPs: https://github.com/grimme-lab/q-vSZPs @ cf4db5fa0968
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#
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# Marcel Müller, Andreas Hansen, and Stefan Grimme,
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# "An Atom-in-Molecule Adaptive Polarized Valence Single-ζ Atomic Orbital Basis
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# for Electronic Structure Calculations"
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# J. Chem. Phys. 2023, 159, 164108, DOI: 10.1063/5.0172373
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#
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# Benedikt Bädorf, Marcel Müller, Thomas Froitzheim, and Stefan Grimme,
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# ChemRxiv preprint 2026, DOI: 10.26434/chemrxiv.15003662/v1
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#
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# - PTB: https://github.com/grimme-lab/ptb @ faf70291b5c2
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#
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# Stefan Grimme, Marcel Müller, and Andreas Hansen,
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# "A Non-Self-Consistent Tight-Binding Electronic Structure Potential in a
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# Polarized Double-ζ Basis Set for All spd-Block Elements up to Z = 86"
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# J. Chem. Phys. 2023, 158, 124111, DOI: 10.1063/5.0137838
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#
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# Abylay Katbashev, Robert Schade, Michael Lass, Marcel Müller, Stefan Grimme,
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# Andreas Hansen, and Thomas D. Kühne,
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# "Submatrix and GPU-Accelerated Implementation of Density Matrix Tight-Binding"
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# J. Chem. Phys. 2025, 163, 132501, DOI: 10.1063/5.0271379
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#
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# - tblite: https://github.com/tblite/tblite @ 5b90becb07cc
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#
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# Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede,
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# Christoph Plett, Pit Steinbach, and Sebastian Ehlert,
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# "Overview on Building Blocks and Applications of Efficient and Robust
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# Extended Tight Binding"
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# J. Phys. Chem. A 2025, 129, 10, 2667–2682, DOI: 10.1021/acs.jpca.4c08263
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#
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# - STO-NG: CP2K src/aobasis/sto_ng.F
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#
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# Stefan Grimme, Christoph Bannwarth, and Philip Shushkov,
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# "A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures,
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# Vibrational Frequencies, and Noncovalent Interactions of Large Molecular
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# Systems Parametrized for All spd-Block Elements (Z = 1–86)"
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# J. Chem. Theory Comput. 2017, 13, 5, 1989–2009, DOI: 10.1021/acs.jctc.7b00118
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#
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# Christoph Bannwarth, Sebastian Ehlert, and Stefan Grimme,
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# "GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding
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# Quantum Chemical Method with Multipole Electrostatics and Density-Dependent
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# Dispersion Contributions"
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# J. Chem. Theory Comput. 2019, 15, 3, 1652–1671, DOI: 10.1021/acs.jctc.8b01176
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#
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# Limitations:
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# - The q-vSZP and q-vSZPs source bases carry charge/environment coefficients.
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# CP2K BASIS_SET files are static, so these coefficients are not
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# represented here. The first contraction coefficient column is used.
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# - qavg-vSZPs is the non-adaptive q-averaged q-vSZPs variant, included
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# here as static Gaussian contractions.
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# - GFN1/GFN2 entries are static STO-6G expansions of tblite Slater exponents.
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# They are useful as Gaussian basis definitions, not as a replacement for
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# CP2K's native xTB/tblite Hamiltonian and parameter handling.
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#
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# UZH protocol reference:
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#
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# Marcella Iannuzzi, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam Elgabarty,
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# Dorothea Golze, Anna Hehn, Maximilian Graml, Stepan Marek, Beliz Sertcan Gökmen,
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# Christoph Schran, Harald Forbert, Rustam Z. Khaliullin, Anton Kozhevnikov,
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# Mathieu Taillefumier, Rocco Meli, Vladimir Rybkin, Martin Brehm, Robert Schade,
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# Ole Schütt, Johann V. Pototschnig, Hossein Mirhosseini, Andreas Knüpfer,
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# Dominik Marx, Matthias Krack, Jürg Hutter, and Thomas D. Kühne,
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# "The CP2K Program Package Made Simple"
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# J. Phys. Chem. B 2026, 130, 4, 1237–1310, DOI: 10.1021/acs.jpcb.5c05851
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# ---- q-vSZP orbital basis for UZH GTH potentials ----
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H qvSZP-GTH-q1 q-vSZP-GTH-q1 qvSZP-UZH-q1 q-vSZP-UZH-q1 qvSZP-q1 q-vSZP-q1
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2
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||
1 0 0 8 1
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||
337.00501221849999 0.00087979514000
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53.31053105150000 0.00691741652600
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12.20825348140000 0.03424540847600
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||
3.41882690980000 0.14338644278600
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||
1.10879012580000 0.38671918497200
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||
0.47871779830000 0.50504610020200
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||
0.21213708770000 0.65185428319600
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||
0.06905810860000 0.38559260555300
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||
2 1 1 3 1
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||
1.48358393610000 0.21377414440800
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0.33725889430000 0.51824282386000
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0.08641670110000 0.82808513493500
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#
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He qvSZP-GTH-q2 q-vSZP-GTH-q2 qvSZP-UZH-q2 q-vSZP-UZH-q2 qvSZP-q2 q-vSZP-q2
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||
2
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||
1 0 0 8 1
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||
372.14667332630000 0.00244735202100
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57.48171807730000 0.01845033944000
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||
13.20696520190000 0.09091957769900
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||
3.85611127510000 0.29322895164600
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||
1.20821563870000 0.60185998574000
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||
0.45737864320000 0.63321824399500
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||
0.23893751570000 0.02734856616300
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||
0.18680217670000 0.37610540638800
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2 1 1 2 1
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0.79265111520000 0.02836029705800
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||
0.17451123430000 0.99959776587900
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#
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Li qvSZP-GTH-q1 q-vSZP-GTH-q1 qvSZP-UZH-q1 q-vSZP-UZH-q1 qvSZP-q1 q-vSZP-q1
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3
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||
1 0 0 5 1
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||
3.49105976710000 0.00916016277200
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0.57270387340000 -0.16927289793200
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||
0.14196653720000 0.00779097253000
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||
0.07233625620000 0.40867456721000
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||
0.03048098740000 0.89676483891100
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||
2 1 1 5 1
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||
4.73793716060000 0.00212343030700
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||
1.50091298870000 0.03580000794400
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||
0.44719726920000 0.09845158644800
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||
0.15213930850000 0.37652692794100
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||
0.05778209030000 0.92046108453100
|
||
3 2 2 2 1
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||
0.36594251450000 0.09415707552900
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||
0.09168746300000 0.99555735401200
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||
#
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||
Li qvSZP-GTH-q3 q-vSZP-GTH-q3 qvSZP-UZH-q3 q-vSZP-UZH-q3 qvSZP-q3 q-vSZP-q3
|
||
3
|
||
1 0 0 5 1
|
||
3.49105976710000 0.00916016277200
|
||
0.57270387340000 -0.16927289793200
|
||
0.14196653720000 0.00779097253000
|
||
0.07233625620000 0.40867456721000
|
||
0.03048098740000 0.89676483891100
|
||
2 1 1 5 1
|
||
4.73793716060000 0.00212343030700
|
||
1.50091298870000 0.03580000794400
|
||
0.44719726920000 0.09845158644800
|
||
0.15213930850000 0.37652692794100
|
||
0.05778209030000 0.92046108453100
|
||
3 2 2 2 1
|
||
0.36594251450000 0.09415707552900
|
||
0.09168746300000 0.99555735401200
|
||
#
|
||
Be qvSZP-GTH-q2 q-vSZP-GTH-q2 qvSZP-UZH-q2 q-vSZP-UZH-q2 qvSZP-q2 q-vSZP-q2
|
||
3
|
||
1 0 0 6 1
|
||
7.29319065750000 0.01117245905900
|
||
1.23611232260000 -0.25007949215200
|
||
0.39996008730000 0.09113341246500
|
||
0.17591263500000 0.61500534857600
|
||
0.06527070360000 0.74194239862400
|
||
0.01907424840000 0.01788919347500
|
||
2 1 1 4 1
|
||
2.75116439180000 0.04882420922200
|
||
0.65363350640000 0.20752094553900
|
||
0.21200073350000 0.49730823421000
|
||
0.05904156280000 0.84097311130800
|
||
3 2 2 2 1
|
||
0.46490954950000 0.23138456362100
|
||
0.08946232930000 0.97286236627700
|
||
#
|
||
Be qvSZP-GTH-q4 q-vSZP-GTH-q4 qvSZP-UZH-q4 q-vSZP-UZH-q4 qvSZP-q4 q-vSZP-q4
|
||
3
|
||
1 0 0 6 1
|
||
7.29319065750000 0.01117245905900
|
||
1.23611232260000 -0.25007949215200
|
||
0.39996008730000 0.09113341246500
|
||
0.17591263500000 0.61500534857600
|
||
0.06527070360000 0.74194239862400
|
||
0.01907424840000 0.01788919347500
|
||
2 1 1 4 1
|
||
2.75116439180000 0.04882420922200
|
||
0.65363350640000 0.20752094553900
|
||
0.21200073350000 0.49730823421000
|
||
0.05904156280000 0.84097311130800
|
||
3 2 2 2 1
|
||
0.46490954950000 0.23138456362100
|
||
0.08946232930000 0.97286236627700
|
||
#
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B qvSZP-GTH-q3 q-vSZP-GTH-q3 qvSZP-UZH-q3 q-vSZP-UZH-q3 qvSZP-q3 q-vSZP-q3
|
||
3
|
||
1 0 0 6 1
|
||
1.54405890400000 -0.54111678322900
|
||
1.20897218820000 0.41870786096400
|
||
0.30186699040000 0.52139859935000
|
||
0.12079689200000 0.47859573351500
|
||
0.11328218640000 0.11452145050100
|
||
0.07769040340000 0.13360694557900
|
||
2 1 1 5 1
|
||
8.82089018660000 0.02125733194100
|
||
2.30707299390000 0.11177237233000
|
||
0.67855353160000 0.44042527898800
|
||
0.24220727120000 0.53152294248100
|
||
0.08322315080000 0.71453761123300
|
||
3 2 2 2 1
|
||
0.67853597290000 0.34405284135300
|
||
0.17143850930000 0.93895028747900
|
||
#
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C qvSZP-GTH-q4 q-vSZP-GTH-q4 qvSZP-UZH-q4 q-vSZP-UZH-q4 qvSZP-q4 q-vSZP-q4
|
||
3
|
||
1 0 0 6 1
|
||
2.20862762910000 -0.62787306409900
|
||
1.91795894900000 0.53397590850200
|
||
0.49715303680000 0.38462390115200
|
||
0.19218246730000 0.39398205648000
|
||
0.15053118320000 0.03123045875300
|
||
0.07818867730000 0.12850057120100
|
||
2 1 1 6 1
|
||
24.59733563570000 0.00769554343400
|
||
6.48816086650000 0.06508447546400
|
||
2.22635867440000 0.21845966155900
|
||
0.77689700310000 0.55732926637800
|
||
0.28342472140000 0.53543000055800
|
||
0.09862825730000 0.59218153405600
|
||
3 2 2 3 1
|
||
3.24057388600000 0.07043383362600
|
||
0.75791266870000 0.40959235636000
|
||
0.17294290190000 0.90954558802300
|
||
#
|
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N qvSZP-GTH-q5 q-vSZP-GTH-q5 qvSZP-UZH-q5 q-vSZP-UZH-q5 qvSZP-q5 q-vSZP-q5
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||
3
|
||
1 0 0 6 1
|
||
2.69507309610000 -0.62959871799900
|
||
2.24947021280000 0.59518770764200
|
||
0.61185169580000 0.39775296861400
|
||
0.30372666560000 0.25696236884000
|
||
0.17162827040000 0.13717391528200
|
||
0.07154913430000 0.07939320431600
|
||
2 1 1 6 1
|
||
27.54764017200000 0.01651254088200
|
||
7.12656627820000 0.11433192095600
|
||
2.35805520400000 0.34488164596200
|
||
0.84504726230000 0.65266104993900
|
||
0.30106305790000 0.61618962548000
|
||
0.09457452580000 0.24911061291400
|
||
3 2 2 3 1
|
||
2.20716752690000 0.16528580766000
|
||
0.66344670320000 0.66753036312000
|
||
0.18722649810000 0.72600538296900
|
||
#
|
||
O qvSZP-GTH-q6 q-vSZP-GTH-q6 qvSZP-UZH-q6 q-vSZP-UZH-q6 qvSZP-q6 q-vSZP-q6
|
||
3
|
||
1 0 0 6 1
|
||
3.48359494310000 -0.61204972224400
|
||
2.85986576440000 0.60276991736200
|
||
0.74068102900000 0.43912965890000
|
||
0.34492691920000 0.21500479755700
|
||
0.26197853290000 0.12813692723700
|
||
0.09461635040000 0.08113305001600
|
||
2 1 1 6 1
|
||
37.64147132550000 0.01767558736700
|
||
9.71308856170000 0.11679928807600
|
||
3.13717714760000 0.34978750542500
|
||
1.12138051620000 0.61299203708900
|
||
0.39807792650000 0.64385953921000
|
||
0.12304777100000 0.27088716691400
|
||
3 2 2 3 1
|
||
3.70255394060000 0.12607321057800
|
||
0.91904061640000 0.77854417226300
|
||
0.28939746150000 0.61479632189000
|
||
#
|
||
F qvSZP-GTH-q7 q-vSZP-GTH-q7 qvSZP-UZH-q7 q-vSZP-UZH-q7 qvSZP-q7 q-vSZP-q7
|
||
3
|
||
1 0 0 6 1
|
||
6.81883879310000 -0.48315746841900
|
||
5.19340680720000 0.30501621009500
|
||
1.34431602670000 0.54731439000100
|
||
0.67895380850000 0.34205749843700
|
||
0.42941765000000 0.48053296675000
|
||
0.17402707210000 0.16141767690800
|
||
2 1 1 6 1
|
||
54.42579880650000 0.01715307021200
|
||
15.06362004760000 0.10027065375100
|
||
4.81700025900000 0.30302508507400
|
||
1.72486522350000 0.57797771665700
|
||
0.58688197380000 0.67608614822300
|
||
0.19195280540000 0.32661390849600
|
||
3 2 2 2 1
|
||
1.91495319430000 0.31468275518300
|
||
0.52205799640000 0.94919690454100
|
||
#
|
||
Ne qvSZP-GTH-q8 q-vSZP-GTH-q8 qvSZP-UZH-q8 q-vSZP-UZH-q8 qvSZP-q8 q-vSZP-q8
|
||
3
|
||
1 0 0 6 1
|
||
8.89231604900000 -0.44570544585200
|
||
7.66275939780000 0.28759531016300
|
||
1.78423465970000 0.50369228906300
|
||
0.69917675190000 0.66072196810900
|
||
0.30831261390000 0.15475771248800
|
||
0.21297644270000 0.06652971014200
|
||
2 1 1 6 1
|
||
73.49440411840000 0.01419131077600
|
||
18.91021681180000 0.10199384196600
|
||
6.18706697670000 0.30626045549300
|
||
2.22099039310000 0.58399566353500
|
||
0.75488343050000 0.67355267589400
|
||
0.24488509680000 0.31761022349700
|
||
3 2 2 2 1
|
||
2.00918730280000 0.21047961110200
|
||
0.40643110350000 0.97759824739500
|
||
#
|
||
Na qvSZP-GTH-q1 q-vSZP-GTH-q1 qvSZP-UZH-q1 q-vSZP-UZH-q1 qvSZP-q1 q-vSZP-q1
|
||
3
|
||
1 0 0 4 1
|
||
2.12619692770000 0.01707816125500
|
||
0.54052076060000 -0.23481909773100
|
||
0.07311073330000 0.36596836826300
|
||
0.02678226920000 0.90035297588200
|
||
2 1 1 4 1
|
||
0.43034617380000 -0.09879025365300
|
||
0.25563680920000 0.08316574409300
|
||
0.08609678440000 0.25972194460600
|
||
0.02638820770000 0.95701016519300
|
||
3 2 2 2 1
|
||
0.39713466660000 0.11017181756800
|
||
0.10082265650000 0.99391255682500
|
||
#
|
||
Na qvSZP-GTH-q9 q-vSZP-GTH-q9 qvSZP-UZH-q9 q-vSZP-UZH-q9 qvSZP-q9 q-vSZP-q9
|
||
3
|
||
1 0 0 4 1
|
||
2.12619692770000 0.01707816125500
|
||
0.54052076060000 -0.23481909773100
|
||
0.07311073330000 0.36596836826300
|
||
0.02678226920000 0.90035297588200
|
||
2 1 1 4 1
|
||
0.43034617380000 -0.09879025365300
|
||
0.25563680920000 0.08316574409300
|
||
0.08609678440000 0.25972194460600
|
||
0.02638820770000 0.95701016519300
|
||
3 2 2 2 1
|
||
0.39713466660000 0.11017181756800
|
||
0.10082265650000 0.99391255682500
|
||
#
|
||
Mg qvSZP-GTH-q2 q-vSZP-GTH-q2 qvSZP-UZH-q2 q-vSZP-UZH-q2 qvSZP-q2 q-vSZP-q2
|
||
3
|
||
1 0 0 4 1
|
||
2.19072952710000 0.04882454433300
|
||
0.84499532420000 -0.31305726770000
|
||
0.12387236050000 0.61488973292900
|
||
0.05042643800000 0.72216475083500
|
||
2 1 1 3 1
|
||
0.86189826160000 -0.01938332377300
|
||
0.17331942530000 0.13170778559100
|
||
0.05627013130000 0.99109905961700
|
||
3 2 2 2 1
|
||
0.47719841140000 0.02550754263400
|
||
0.11720956130000 0.99967462970100
|
||
#
|
||
Mg qvSZP-GTH-q10 q-vSZP-GTH-q10 qvSZP-UZH-q10 q-vSZP-UZH-q10 qvSZP-q10 q-vSZP-q10
|
||
3
|
||
1 0 0 4 1
|
||
2.19072952710000 0.04882454433300
|
||
0.84499532420000 -0.31305726770000
|
||
0.12387236050000 0.61488973292900
|
||
0.05042643800000 0.72216475083500
|
||
2 1 1 3 1
|
||
0.86189826160000 -0.01938332377300
|
||
0.17331942530000 0.13170778559100
|
||
0.05627013130000 0.99109905961700
|
||
3 2 2 2 1
|
||
0.47719841140000 0.02550754263400
|
||
0.11720956130000 0.99967462970100
|
||
#
|
||
Al qvSZP-GTH-q3 q-vSZP-GTH-q3 qvSZP-UZH-q3 q-vSZP-UZH-q3 qvSZP-q3 q-vSZP-q3
|
||
3
|
||
1 0 0 5 1
|
||
3.19613161720000 0.04172377383100
|
||
1.04702446690000 -0.35886484902000
|
||
0.37709379880000 0.10654640724400
|
||
0.16320891750000 0.69543316058300
|
||
0.06407320910000 0.61196056172000
|
||
2 1 1 4 1
|
||
0.94494874910000 -0.12337469594600
|
||
0.39839497380000 0.26912202815300
|
||
0.15273501440000 0.55315754860500
|
||
0.05923548250000 0.77869682469100
|
||
3 2 2 2 1
|
||
0.59706839980000 0.24589220769400
|
||
0.17244266640000 0.96929717950400
|
||
#
|
||
Si qvSZP-GTH-q4 q-vSZP-GTH-q4 qvSZP-UZH-q4 q-vSZP-UZH-q4 qvSZP-q4 q-vSZP-q4
|
||
3
|
||
1 0 0 5 1
|
||
4.48098946230000 0.04143457947100
|
||
1.31183319040000 -0.39637510304000
|
||
0.30492985020000 0.46068216463500
|
||
0.20107489010000 0.40865999222200
|
||
0.07695328860000 0.67966087665700
|
||
2 1 1 4 1
|
||
1.20369154050000 -0.10318737814800
|
||
0.48845969950000 0.34158063384900
|
||
0.18378010980000 0.73791072911200
|
||
0.06504776550000 0.57285494798600
|
||
3 2 2 2 1
|
||
1.06253033760000 0.17800661470500
|
||
0.28855975530000 0.98402929078400
|
||
#
|
||
P qvSZP-GTH-q5 q-vSZP-GTH-q5 qvSZP-UZH-q5 q-vSZP-UZH-q5 qvSZP-q5 q-vSZP-q5
|
||
3
|
||
1 0 0 5 1
|
||
8.01753444090000 0.02846801120100
|
||
1.44449635160000 -0.38990032693800
|
||
0.45523630980000 0.46551491316900
|
||
0.19353910860000 0.75536997691900
|
||
0.06741432740000 0.24470261743200
|
||
2 1 1 5 1
|
||
1.17074619120000 -0.18841687353900
|
||
0.77359846060000 0.37425504889500
|
||
0.33107628160000 0.62742979122900
|
||
0.16088530260000 0.55232882099100
|
||
0.06713919370000 0.35453768590000
|
||
3 2 2 2 1
|
||
1.60347414740000 0.23485017606500
|
||
0.36289878910000 0.97203158117500
|
||
#
|
||
S qvSZP-GTH-q6 q-vSZP-GTH-q6 qvSZP-UZH-q6 q-vSZP-UZH-q6 qvSZP-q6 q-vSZP-q6
|
||
3
|
||
1 0 0 5 1
|
||
7.53644139850000 0.04066140474800
|
||
1.92946894100000 -0.40252167079100
|
||
0.52212221130000 0.51211172180100
|
||
0.23052379940000 0.73628305737700
|
||
0.08626150410000 0.17875066019500
|
||
2 1 1 5 1
|
||
1.64342597790000 -0.25662344557600
|
||
1.15198701660000 0.38386285327600
|
||
0.42741711110000 0.63474860280900
|
||
0.19412367690000 0.56913897044400
|
||
0.08612590800000 0.24488519883800
|
||
3 2 2 2 1
|
||
1.56833767340000 0.26502153020300
|
||
0.35888729120000 0.96424249467100
|
||
#
|
||
Cl qvSZP-GTH-q7 q-vSZP-GTH-q7 qvSZP-UZH-q7 q-vSZP-UZH-q7 qvSZP-q7 q-vSZP-q7
|
||
3
|
||
1 0 0 5 1
|
||
16.44015248670000 0.01912863170300
|
||
2.12831975200000 -0.39381527836500
|
||
0.70399223570000 0.48168747113900
|
||
0.29333170220000 0.75128645699400
|
||
0.11122098300000 0.21929309533200
|
||
2 1 1 5 1
|
||
2.67835693870000 -0.14547020847800
|
||
1.67248354380000 0.17023390168400
|
||
0.65205478790000 0.60087846323800
|
||
0.26166777270000 0.69392229869400
|
||
0.10314259290000 0.32752977414900
|
||
3 2 2 2 1
|
||
2.07266304500000 0.26283551917000
|
||
0.47633944990000 0.96484065516700
|
||
#
|
||
Ar qvSZP-GTH-q8 q-vSZP-GTH-q8 qvSZP-UZH-q8 q-vSZP-UZH-q8 qvSZP-q8 q-vSZP-q8
|
||
3
|
||
1 0 0 5 1
|
||
16.93110397440000 0.00915466122600
|
||
2.29301145510000 -0.60199413384800
|
||
1.77750617240000 0.44195912632600
|
||
0.47352545510000 0.62069292373300
|
||
0.17286441990000 0.23860360448900
|
||
2 1 1 5 1
|
||
3.24155470190000 -0.08164541548400
|
||
1.12049524620000 0.49806432044100
|
||
0.44044864620000 0.75567300658500
|
||
0.23494392900000 0.26548663867000
|
||
0.12549546830000 0.32208866891200
|
||
3 2 2 2 1
|
||
1.76705741300000 0.31513630689300
|
||
0.37227393470000 0.94904642040200
|
||
#
|
||
K qvSZP-GTH-q1 q-vSZP-GTH-q1 qvSZP-UZH-q1 q-vSZP-UZH-q1 qvSZP-q1 q-vSZP-q1
|
||
3
|
||
1 0 0 4 1
|
||
0.90962917750000 0.05623183035400
|
||
0.30751535360000 -0.34673970636500
|
||
0.04529323890000 0.41945118132900
|
||
0.02023912050000 0.83706048990900
|
||
2 1 1 3 1
|
||
0.20975554950000 -0.05090167134600
|
||
0.08171958610000 0.23932878245900
|
||
0.02195222930000 0.96960340023200
|
||
3 2 2 2 1
|
||
0.61604769650000 0.33655905630200
|
||
0.13537533890000 0.94166236073300
|
||
#
|
||
K qvSZP-GTH-q9 q-vSZP-GTH-q9 qvSZP-UZH-q9 q-vSZP-UZH-q9 qvSZP-q9 q-vSZP-q9
|
||
3
|
||
1 0 0 4 1
|
||
0.90962917750000 0.05623183035400
|
||
0.30751535360000 -0.34673970636500
|
||
0.04529323890000 0.41945118132900
|
||
0.02023912050000 0.83706048990900
|
||
2 1 1 3 1
|
||
0.20975554950000 -0.05090167134600
|
||
0.08171958610000 0.23932878245900
|
||
0.02195222930000 0.96960340023200
|
||
3 2 2 2 1
|
||
0.61604769650000 0.33655905630200
|
||
0.13537533890000 0.94166236073300
|
||
#
|
||
Ca qvSZP-GTH-q2 q-vSZP-GTH-q2 qvSZP-UZH-q2 q-vSZP-UZH-q2 qvSZP-q2 q-vSZP-q2
|
||
3
|
||
1 0 0 4 1
|
||
0.72076398050000 0.26025804290900
|
||
0.52183666440000 -0.47172493946500
|
||
0.05100963740000 0.84142985552900
|
||
0.03651291390000 0.04167890129000
|
||
2 1 1 3 1
|
||
0.34544833920000 -0.07779827198800
|
||
0.08449867230000 0.51188600396400
|
||
0.02480975190000 0.85552331810500
|
||
3 2 2 3 1
|
||
1.57888826210000 0.25023711405200
|
||
0.47573619090000 0.59006302410800
|
||
0.12664914320000 0.76759821152200
|
||
#
|
||
Ca qvSZP-GTH-q10 q-vSZP-GTH-q10 qvSZP-UZH-q10 q-vSZP-UZH-q10 qvSZP-q10 q-vSZP-q10
|
||
3
|
||
1 0 0 4 1
|
||
0.72076398050000 0.26025804290900
|
||
0.52183666440000 -0.47172493946500
|
||
0.05100963740000 0.84142985552900
|
||
0.03651291390000 0.04167890129000
|
||
2 1 1 3 1
|
||
0.34544833920000 -0.07779827198800
|
||
0.08449867230000 0.51188600396400
|
||
0.02480975190000 0.85552331810500
|
||
3 2 2 3 1
|
||
1.57888826210000 0.25023711405200
|
||
0.47573619090000 0.59006302410800
|
||
0.12664914320000 0.76759821152200
|
||
#
|
||
Sc qvSZP-GTH-q3 q-vSZP-GTH-q3 qvSZP-UZH-q3 q-vSZP-UZH-q3 qvSZP-q3 q-vSZP-q3
|
||
3
|
||
1 0 0 5 1
|
||
0.75493087570000 0.14919968415500
|
||
0.50347809030000 -0.45929182892000
|
||
0.09457659600000 0.45980340146600
|
||
0.04253253880000 0.74519285919100
|
||
0.01391285180000 0.00767494282600
|
||
2 1 1 2 1
|
||
0.51160879950000 -0.10088825018800
|
||
0.08807480550000 0.99489776408100
|
||
3 2 2 6 1
|
||
25.66470775160000 0.01819472834300
|
||
8.16978770390000 0.07912573578500
|
||
3.06490545600000 0.24094621388200
|
||
1.13213517120000 0.47029804568000
|
||
0.38143665330000 0.61293377700600
|
||
0.12123008880000 0.58179457289200
|
||
#
|
||
Sc qvSZP-GTH-q11 q-vSZP-GTH-q11 qvSZP-UZH-q11 q-vSZP-UZH-q11 qvSZP-q11 q-vSZP-q11
|
||
3
|
||
1 0 0 5 1
|
||
0.75493087570000 0.14919968415500
|
||
0.50347809030000 -0.45929182892000
|
||
0.09457659600000 0.45980340146600
|
||
0.04253253880000 0.74519285919100
|
||
0.01391285180000 0.00767494282600
|
||
2 1 1 2 1
|
||
0.51160879950000 -0.10088825018800
|
||
0.08807480550000 0.99489776408100
|
||
3 2 2 6 1
|
||
25.66470775160000 0.01819472834300
|
||
8.16978770390000 0.07912573578500
|
||
3.06490545600000 0.24094621388200
|
||
1.13213517120000 0.47029804568000
|
||
0.38143665330000 0.61293377700600
|
||
0.12123008880000 0.58179457289200
|
||
#
|
||
Ti qvSZP-GTH-q4 q-vSZP-GTH-q4 qvSZP-UZH-q4 q-vSZP-UZH-q4 qvSZP-q4 q-vSZP-q4
|
||
3
|
||
1 0 0 5 1
|
||
0.97144684610000 0.07776281304900
|
||
0.53595925590000 -0.38785925585900
|
||
0.22436529380000 0.00919894088300
|
||
0.11002224790000 0.42205533510400
|
||
0.04485979340000 0.81566096887700
|
||
2 1 1 3 1
|
||
0.57393527160000 -0.12138156397500
|
||
0.12098536610000 0.44079799804400
|
||
0.07044093570000 0.88936136685100
|
||
3 2 2 6 1
|
||
40.96968204600000 0.01321071929200
|
||
10.95444896200000 0.09355995914500
|
||
3.60489199250000 0.31124016213900
|
||
1.29899502850000 0.55518591427100
|
||
0.44096084240000 0.59894191301900
|
||
0.14343461080000 0.47669566584700
|
||
#
|
||
Ti qvSZP-GTH-q12 q-vSZP-GTH-q12 qvSZP-UZH-q12 q-vSZP-UZH-q12 qvSZP-q12 q-vSZP-q12
|
||
3
|
||
1 0 0 5 1
|
||
0.97144684610000 0.07776281304900
|
||
0.53595925590000 -0.38785925585900
|
||
0.22436529380000 0.00919894088300
|
||
0.11002224790000 0.42205533510400
|
||
0.04485979340000 0.81566096887700
|
||
2 1 1 3 1
|
||
0.57393527160000 -0.12138156397500
|
||
0.12098536610000 0.44079799804400
|
||
0.07044093570000 0.88936136685100
|
||
3 2 2 6 1
|
||
40.96968204600000 0.01321071929200
|
||
10.95444896200000 0.09355995914500
|
||
3.60489199250000 0.31124016213900
|
||
1.29899502850000 0.55518591427100
|
||
0.44096084240000 0.59894191301900
|
||
0.14343461080000 0.47669566584700
|
||
#
|
||
V qvSZP-GTH-q5 q-vSZP-GTH-q5 qvSZP-UZH-q5 q-vSZP-UZH-q5 qvSZP-q5 q-vSZP-q5
|
||
3
|
||
1 0 0 5 1
|
||
0.90287298980000 0.09861389306700
|
||
0.56984477440000 -0.41748310508700
|
||
0.30380128900000 0.02480209469900
|
||
0.11342394080000 0.59516320662100
|
||
0.03604911660000 0.67907935518900
|
||
2 1 1 3 1
|
||
0.76316839190000 -0.11090668785300
|
||
0.12486135890000 0.56713804963300
|
||
0.05611055800000 0.81612139982300
|
||
3 2 2 6 1
|
||
41.17039452140000 0.01835475687800
|
||
11.79050495940000 0.10990010084100
|
||
4.04517135060000 0.34857934075300
|
||
1.49815381180000 0.59346059847900
|
||
0.52751603510000 0.60130533848700
|
||
0.17977039250000 0.39027416247400
|
||
#
|
||
V qvSZP-GTH-q13 q-vSZP-GTH-q13 qvSZP-UZH-q13 q-vSZP-UZH-q13 qvSZP-q13 q-vSZP-q13
|
||
3
|
||
1 0 0 5 1
|
||
0.90287298980000 0.09861389306700
|
||
0.56984477440000 -0.41748310508700
|
||
0.30380128900000 0.02480209469900
|
||
0.11342394080000 0.59516320662100
|
||
0.03604911660000 0.67907935518900
|
||
2 1 1 3 1
|
||
0.76316839190000 -0.11090668785300
|
||
0.12486135890000 0.56713804963300
|
||
0.05611055800000 0.81612139982300
|
||
3 2 2 6 1
|
||
41.17039452140000 0.01835475687800
|
||
11.79050495940000 0.10990010084100
|
||
4.04517135060000 0.34857934075300
|
||
1.49815381180000 0.59346059847900
|
||
0.52751603510000 0.60130533848700
|
||
0.17977039250000 0.39027416247400
|
||
#
|
||
Cr qvSZP-GTH-q6 q-vSZP-GTH-q6 qvSZP-UZH-q6 q-vSZP-UZH-q6 qvSZP-q6 q-vSZP-q6
|
||
3
|
||
1 0 0 5 1
|
||
1.09513828080000 0.00344157150800
|
||
0.29081028720000 0.12722330589700
|
||
0.47099886620000 -0.38790905514500
|
||
0.11172397660000 0.55088828927000
|
||
0.03104745250000 0.72790867813500
|
||
2 1 1 3 1
|
||
0.77937767410000 -0.07610403282700
|
||
0.12522131070000 0.40728061214600
|
||
0.02282035140000 0.91012673796400
|
||
3 2 2 6 1
|
||
49.63148519570000 0.01696705557000
|
||
13.82266671530000 0.10807591270700
|
||
4.79197219350000 0.33767741664100
|
||
1.81111201930000 0.57967101863300
|
||
0.64616758070000 0.62859078109400
|
||
0.21614660760000 0.37796933538300
|
||
#
|
||
Cr qvSZP-GTH-q14 q-vSZP-GTH-q14 qvSZP-UZH-q14 q-vSZP-UZH-q14 qvSZP-q14 q-vSZP-q14
|
||
3
|
||
1 0 0 5 1
|
||
1.09513828080000 0.00344157150800
|
||
0.29081028720000 0.12722330589700
|
||
0.47099886620000 -0.38790905514500
|
||
0.11172397660000 0.55088828927000
|
||
0.03104745250000 0.72790867813500
|
||
2 1 1 3 1
|
||
0.77937767410000 -0.07610403282700
|
||
0.12522131070000 0.40728061214600
|
||
0.02282035140000 0.91012673796400
|
||
3 2 2 6 1
|
||
49.63148519570000 0.01696705557000
|
||
13.82266671530000 0.10807591270700
|
||
4.79197219350000 0.33767741664100
|
||
1.81111201930000 0.57967101863300
|
||
0.64616758070000 0.62859078109400
|
||
0.21614660760000 0.37796933538300
|
||
#
|
||
Mn qvSZP-GTH-q7 q-vSZP-GTH-q7 qvSZP-UZH-q7 q-vSZP-UZH-q7 qvSZP-q7 q-vSZP-q7
|
||
3
|
||
1 0 0 5 1
|
||
1.39396255080000 0.03377714620700
|
||
0.68920945770000 -0.32087386974900
|
||
0.25823437200000 0.00418873256400
|
||
0.13105855910000 0.48401916188200
|
||
0.05510497390000 0.81339226057100
|
||
2 1 1 3 1
|
||
0.80338043640000 -0.08355880675800
|
||
0.16479549470000 0.55575223369100
|
||
0.04698795200000 0.82713806620200
|
||
3 2 2 6 1
|
||
53.43743844200000 0.01887372999500
|
||
15.62201227190000 0.10933875541900
|
||
5.56218231000000 0.34499049939900
|
||
2.09083797810000 0.60799617467400
|
||
0.74050201190000 0.60598185997700
|
||
0.24873584310000 0.36303858082100
|
||
#
|
||
Mn qvSZP-GTH-q15 q-vSZP-GTH-q15 qvSZP-UZH-q15 q-vSZP-UZH-q15 qvSZP-q15 q-vSZP-q15
|
||
3
|
||
1 0 0 5 1
|
||
1.39396255080000 0.03377714620700
|
||
0.68920945770000 -0.32087386974900
|
||
0.25823437200000 0.00418873256400
|
||
0.13105855910000 0.48401916188200
|
||
0.05510497390000 0.81339226057100
|
||
2 1 1 3 1
|
||
0.80338043640000 -0.08355880675800
|
||
0.16479549470000 0.55575223369100
|
||
0.04698795200000 0.82713806620200
|
||
3 2 2 6 1
|
||
53.43743844200000 0.01887372999500
|
||
15.62201227190000 0.10933875541900
|
||
5.56218231000000 0.34499049939900
|
||
2.09083797810000 0.60799617467400
|
||
0.74050201190000 0.60598185997700
|
||
0.24873584310000 0.36303858082100
|
||
#
|
||
Fe qvSZP-GTH-q8 q-vSZP-GTH-q8 qvSZP-UZH-q8 q-vSZP-UZH-q8 qvSZP-q8 q-vSZP-q8
|
||
3
|
||
1 0 0 5 1
|
||
1.65721541760000 0.04894009129000
|
||
0.81313492740000 -0.30589885634100
|
||
0.41257005900000 0.00331105287500
|
||
0.10431837050000 0.87355748570300
|
||
0.01854083950000 0.37538928228700
|
||
2 1 1 3 1
|
||
0.88175307660000 -0.13283054574900
|
||
0.15240267410000 0.62965580175400
|
||
0.04093119330000 0.76543426721900
|
||
3 2 2 6 1
|
||
53.68733176310000 0.02274512763900
|
||
15.65630298790000 0.12703047384900
|
||
5.57282844060000 0.37484685734500
|
||
2.09531652110000 0.60083415488200
|
||
0.74107906290000 0.59450065010200
|
||
0.24568777650000 0.35833370868000
|
||
#
|
||
Fe qvSZP-GTH-q16 q-vSZP-GTH-q16 qvSZP-UZH-q16 q-vSZP-UZH-q16 qvSZP-q16 q-vSZP-q16
|
||
3
|
||
1 0 0 5 1
|
||
1.65721541760000 0.04894009129000
|
||
0.81313492740000 -0.30589885634100
|
||
0.41257005900000 0.00331105287500
|
||
0.10431837050000 0.87355748570300
|
||
0.01854083950000 0.37538928228700
|
||
2 1 1 3 1
|
||
0.88175307660000 -0.13283054574900
|
||
0.15240267410000 0.62965580175400
|
||
0.04093119330000 0.76543426721900
|
||
3 2 2 6 1
|
||
53.68733176310000 0.02274512763900
|
||
15.65630298790000 0.12703047384900
|
||
5.57282844060000 0.37484685734500
|
||
2.09531652110000 0.60083415488200
|
||
0.74107906290000 0.59450065010200
|
||
0.24568777650000 0.35833370868000
|
||
#
|
||
Co qvSZP-GTH-q9 q-vSZP-GTH-q9 qvSZP-UZH-q9 q-vSZP-UZH-q9 qvSZP-q9 q-vSZP-q9
|
||
3
|
||
1 0 0 5 1
|
||
1.49740292200000 0.05892295006200
|
||
0.83062745450000 -0.33021132177000
|
||
0.40523112560000 0.00338424910600
|
||
0.11781959730000 0.83451795312900
|
||
0.02806798840000 0.43710056245100
|
||
2 1 1 3 1
|
||
0.99556202490000 -0.08942537303300
|
||
0.16362732970000 0.40624306420200
|
||
0.05687607500000 0.90937873047800
|
||
3 2 2 6 1
|
||
59.74289560250000 0.02243799438700
|
||
18.07064949740000 0.12166144289200
|
||
6.52613627090000 0.36487987960400
|
||
2.48012178330000 0.59629026631000
|
||
0.89328387190000 0.59586938321500
|
||
0.29629768770000 0.37541350486100
|
||
#
|
||
Co qvSZP-GTH-q17 q-vSZP-GTH-q17 qvSZP-UZH-q17 q-vSZP-UZH-q17 qvSZP-q17 q-vSZP-q17
|
||
3
|
||
1 0 0 5 1
|
||
1.49740292200000 0.05892295006200
|
||
0.83062745450000 -0.33021132177000
|
||
0.40523112560000 0.00338424910600
|
||
0.11781959730000 0.83451795312900
|
||
0.02806798840000 0.43710056245100
|
||
2 1 1 3 1
|
||
0.99556202490000 -0.08942537303300
|
||
0.16362732970000 0.40624306420200
|
||
0.05687607500000 0.90937873047800
|
||
3 2 2 6 1
|
||
59.74289560250000 0.02243799438700
|
||
18.07064949740000 0.12166144289200
|
||
6.52613627090000 0.36487987960400
|
||
2.48012178330000 0.59629026631000
|
||
0.89328387190000 0.59586938321500
|
||
0.29629768770000 0.37541350486100
|
||
#
|
||
Ni qvSZP-GTH-q10 q-vSZP-GTH-q10 qvSZP-UZH-q10 q-vSZP-UZH-q10 qvSZP-q10 q-vSZP-q10
|
||
3
|
||
1 0 0 5 1
|
||
1.43095100920000 0.15902614465600
|
||
1.02169758710000 -0.38985443702900
|
||
0.29037245040000 0.02013607220300
|
||
0.10100088910000 0.89363965029500
|
||
0.02266486410000 0.15403544157200
|
||
2 1 1 3 1
|
||
1.13938002360000 -0.13527803337700
|
||
0.16702533520000 0.75051741510200
|
||
0.06267219450000 0.64685660181700
|
||
3 2 2 6 1
|
||
65.29797657710000 0.02370959513700
|
||
18.49458146470000 0.14455918888900
|
||
6.45189921090000 0.41628584628100
|
||
2.36826948690000 0.62777138139300
|
||
0.80917177980000 0.58513686391000
|
||
0.23710721300000 0.26222992466500
|
||
#
|
||
Ni qvSZP-GTH-q18 q-vSZP-GTH-q18 qvSZP-UZH-q18 q-vSZP-UZH-q18 qvSZP-q18 q-vSZP-q18
|
||
3
|
||
1 0 0 5 1
|
||
1.43095100920000 0.15902614465600
|
||
1.02169758710000 -0.38985443702900
|
||
0.29037245040000 0.02013607220300
|
||
0.10100088910000 0.89363965029500
|
||
0.02266486410000 0.15403544157200
|
||
2 1 1 3 1
|
||
1.13938002360000 -0.13527803337700
|
||
0.16702533520000 0.75051741510200
|
||
0.06267219450000 0.64685660181700
|
||
3 2 2 6 1
|
||
65.29797657710000 0.02370959513700
|
||
18.49458146470000 0.14455918888900
|
||
6.45189921090000 0.41628584628100
|
||
2.36826948690000 0.62777138139300
|
||
0.80917177980000 0.58513686391000
|
||
0.23710721300000 0.26222992466500
|
||
#
|
||
Cu qvSZP-GTH-q1 q-vSZP-GTH-q1 qvSZP-UZH-q1 q-vSZP-UZH-q1 qvSZP-q1 q-vSZP-q1
|
||
3
|
||
1 0 0 5 1
|
||
1.45758284430000 0.09603950563500
|
||
0.93329915600000 -0.42161826960300
|
||
0.32947329050000 0.02456071632800
|
||
0.14808673430000 0.70656171305300
|
||
0.05332268050000 0.55962645126500
|
||
2 1 1 3 1
|
||
0.98271710300000 -0.13704211734300
|
||
0.19070374050000 0.72778375162200
|
||
0.06989516490000 0.67197490202300
|
||
3 2 2 6 1
|
||
68.38796085440001 0.02540448266200
|
||
20.46231316880000 0.13774672134900
|
||
7.43998319380000 0.39082510280600
|
||
2.82899984260000 0.60240473982100
|
||
1.01101010640000 0.57667329302400
|
||
0.31217796470000 0.36358305046900
|
||
#
|
||
Cu qvSZP-GTH-q11 q-vSZP-GTH-q11 qvSZP-UZH-q11 q-vSZP-UZH-q11 qvSZP-q11 q-vSZP-q11
|
||
3
|
||
1 0 0 5 1
|
||
1.45758284430000 0.09603950563500
|
||
0.93329915600000 -0.42161826960300
|
||
0.32947329050000 0.02456071632800
|
||
0.14808673430000 0.70656171305300
|
||
0.05332268050000 0.55962645126500
|
||
2 1 1 3 1
|
||
0.98271710300000 -0.13704211734300
|
||
0.19070374050000 0.72778375162200
|
||
0.06989516490000 0.67197490202300
|
||
3 2 2 6 1
|
||
68.38796085440001 0.02540448266200
|
||
20.46231316880000 0.13774672134900
|
||
7.43998319380000 0.39082510280600
|
||
2.82899984260000 0.60240473982100
|
||
1.01101010640000 0.57667329302400
|
||
0.31217796470000 0.36358305046900
|
||
#
|
||
Cu qvSZP-GTH-q19 q-vSZP-GTH-q19 qvSZP-UZH-q19 q-vSZP-UZH-q19 qvSZP-q19 q-vSZP-q19
|
||
3
|
||
1 0 0 5 1
|
||
1.45758284430000 0.09603950563500
|
||
0.93329915600000 -0.42161826960300
|
||
0.32947329050000 0.02456071632800
|
||
0.14808673430000 0.70656171305300
|
||
0.05332268050000 0.55962645126500
|
||
2 1 1 3 1
|
||
0.98271710300000 -0.13704211734300
|
||
0.19070374050000 0.72778375162200
|
||
0.06989516490000 0.67197490202300
|
||
3 2 2 6 1
|
||
68.38796085440001 0.02540448266200
|
||
20.46231316880000 0.13774672134900
|
||
7.43998319380000 0.39082510280600
|
||
2.82899984260000 0.60240473982100
|
||
1.01101010640000 0.57667329302400
|
||
0.31217796470000 0.36358305046900
|
||
#
|
||
Zn qvSZP-GTH-q2 q-vSZP-GTH-q2 qvSZP-UZH-q2 q-vSZP-UZH-q2 qvSZP-q2 q-vSZP-q2
|
||
3
|
||
1 0 0 5 1
|
||
1.82046632240000 0.15774245947000
|
||
1.13274582070000 -0.41186264340400
|
||
0.31504600490000 0.01760257304700
|
||
0.14861727720000 0.71883773322800
|
||
0.05129314220000 0.53707442888100
|
||
2 1 1 3 1
|
||
1.22375302100000 -0.05244651306700
|
||
0.18364011180000 0.48827098612100
|
||
0.04740596480000 0.87111469243700
|
||
3 2 2 2 1
|
||
0.18950480400000 0.11091506614200
|
||
0.06265572640000 0.99382988891600
|
||
#
|
||
Zn qvSZP-GTH-q12 q-vSZP-GTH-q12 qvSZP-UZH-q12 q-vSZP-UZH-q12 qvSZP-q12 q-vSZP-q12
|
||
3
|
||
1 0 0 5 1
|
||
1.82046632240000 0.15774245947000
|
||
1.13274582070000 -0.41186264340400
|
||
0.31504600490000 0.01760257304700
|
||
0.14861727720000 0.71883773322800
|
||
0.05129314220000 0.53707442888100
|
||
2 1 1 3 1
|
||
1.22375302100000 -0.05244651306700
|
||
0.18364011180000 0.48827098612100
|
||
0.04740596480000 0.87111469243700
|
||
3 2 2 2 1
|
||
0.18950480400000 0.11091506614200
|
||
0.06265572640000 0.99382988891600
|
||
#
|
||
Zn qvSZP-GTH-q20 q-vSZP-GTH-q20 qvSZP-UZH-q20 q-vSZP-UZH-q20 qvSZP-q20 q-vSZP-q20
|
||
3
|
||
1 0 0 5 1
|
||
1.82046632240000 0.15774245947000
|
||
1.13274582070000 -0.41186264340400
|
||
0.31504600490000 0.01760257304700
|
||
0.14861727720000 0.71883773322800
|
||
0.05129314220000 0.53707442888100
|
||
2 1 1 3 1
|
||
1.22375302100000 -0.05244651306700
|
||
0.18364011180000 0.48827098612100
|
||
0.04740596480000 0.87111469243700
|
||
3 2 2 2 1
|
||
0.18950480400000 0.11091506614200
|
||
0.06265572640000 0.99382988891600
|
||
#
|
||
Ga qvSZP-GTH-q3 q-vSZP-GTH-q3 qvSZP-UZH-q3 q-vSZP-UZH-q3 qvSZP-q3 q-vSZP-q3
|
||
3
|
||
1 0 0 5 1
|
||
3.21145922940000 0.18847356154000
|
||
1.74379249290000 -0.50145224301200
|
||
0.17947099860000 0.23015293940700
|
||
0.20029249870000 0.58054293159000
|
||
0.06788946450000 0.56835103029900
|
||
2 1 1 4 1
|
||
1.08708963140000 -0.30486043941300
|
||
0.80201922290000 0.28785022763800
|
||
0.20221210010000 0.43781968992400
|
||
0.06909929840000 0.79530891988300
|
||
3 2 2 2 1
|
||
0.37473013390000 0.02108853820400
|
||
0.10460588350000 0.99977761205000
|
||
#
|
||
Ga qvSZP-GTH-q13 q-vSZP-GTH-q13 qvSZP-UZH-q13 q-vSZP-UZH-q13 qvSZP-q13 q-vSZP-q13
|
||
3
|
||
1 0 0 5 1
|
||
3.21145922940000 0.18847356154000
|
||
1.74379249290000 -0.50145224301200
|
||
0.17947099860000 0.23015293940700
|
||
0.20029249870000 0.58054293159000
|
||
0.06788946450000 0.56835103029900
|
||
2 1 1 4 1
|
||
1.08708963140000 -0.30486043941300
|
||
0.80201922290000 0.28785022763800
|
||
0.20221210010000 0.43781968992400
|
||
0.06909929840000 0.79530891988300
|
||
3 2 2 2 1
|
||
0.37473013390000 0.02108853820400
|
||
0.10460588350000 0.99977761205000
|
||
#
|
||
Ga qvSZP-GTH-q21 q-vSZP-GTH-q21 qvSZP-UZH-q21 q-vSZP-UZH-q21 qvSZP-q21 q-vSZP-q21
|
||
3
|
||
1 0 0 5 1
|
||
3.21145922940000 0.18847356154000
|
||
1.74379249290000 -0.50145224301200
|
||
0.17947099860000 0.23015293940700
|
||
0.20029249870000 0.58054293159000
|
||
0.06788946450000 0.56835103029900
|
||
2 1 1 4 1
|
||
1.08708963140000 -0.30486043941300
|
||
0.80201922290000 0.28785022763800
|
||
0.20221210010000 0.43781968992400
|
||
0.06909929840000 0.79530891988300
|
||
3 2 2 2 1
|
||
0.37473013390000 0.02108853820400
|
||
0.10460588350000 0.99977761205000
|
||
#
|
||
Ge qvSZP-GTH-q4 q-vSZP-GTH-q4 qvSZP-UZH-q4 q-vSZP-UZH-q4 qvSZP-q4 q-vSZP-q4
|
||
3
|
||
1 0 0 6 1
|
||
3.22675024770000 0.23628707872200
|
||
1.90632188170000 -0.56181601553700
|
||
0.28535273180000 0.23296666731000
|
||
0.19436434790000 0.70205491571100
|
||
0.07210499840000 0.13724870288200
|
||
0.06034009510000 0.25007879142600
|
||
2 1 1 5 1
|
||
1.20929997560000 -0.34523794980200
|
||
0.80405678350000 0.32339440159100
|
||
0.22902178710000 0.67185107414600
|
||
0.07971274710000 0.45007706015000
|
||
0.07370947460000 0.34967641203200
|
||
3 2 2 2 1
|
||
0.38376338640000 0.28824605037100
|
||
0.13769251600000 0.95755637664100
|
||
#
|
||
Ge qvSZP-GTH-q14 q-vSZP-GTH-q14 qvSZP-UZH-q14 q-vSZP-UZH-q14 qvSZP-q14 q-vSZP-q14
|
||
3
|
||
1 0 0 6 1
|
||
3.22675024770000 0.23628707872200
|
||
1.90632188170000 -0.56181601553700
|
||
0.28535273180000 0.23296666731000
|
||
0.19436434790000 0.70205491571100
|
||
0.07210499840000 0.13724870288200
|
||
0.06034009510000 0.25007879142600
|
||
2 1 1 5 1
|
||
1.20929997560000 -0.34523794980200
|
||
0.80405678350000 0.32339440159100
|
||
0.22902178710000 0.67185107414600
|
||
0.07971274710000 0.45007706015000
|
||
0.07370947460000 0.34967641203200
|
||
3 2 2 2 1
|
||
0.38376338640000 0.28824605037100
|
||
0.13769251600000 0.95755637664100
|
||
#
|
||
Ge qvSZP-GTH-q22 q-vSZP-GTH-q22 qvSZP-UZH-q22 q-vSZP-UZH-q22 qvSZP-q22 q-vSZP-q22
|
||
3
|
||
1 0 0 6 1
|
||
3.22675024770000 0.23628707872200
|
||
1.90632188170000 -0.56181601553700
|
||
0.28535273180000 0.23296666731000
|
||
0.19436434790000 0.70205491571100
|
||
0.07210499840000 0.13724870288200
|
||
0.06034009510000 0.25007879142600
|
||
2 1 1 5 1
|
||
1.20929997560000 -0.34523794980200
|
||
0.80405678350000 0.32339440159100
|
||
0.22902178710000 0.67185107414600
|
||
0.07971274710000 0.45007706015000
|
||
0.07370947460000 0.34967641203200
|
||
3 2 2 2 1
|
||
0.38376338640000 0.28824605037100
|
||
0.13769251600000 0.95755637664100
|
||
#
|
||
As qvSZP-GTH-q5 q-vSZP-GTH-q5 qvSZP-UZH-q5 q-vSZP-UZH-q5 qvSZP-q5 q-vSZP-q5
|
||
3
|
||
1 0 0 6 1
|
||
3.41992692060000 0.18104175281600
|
||
1.88408968040000 -0.54521317081900
|
||
0.36444200760000 0.34699625388600
|
||
0.22155504650000 0.68744766410800
|
||
0.12796428770000 0.09517998368200
|
||
0.07069253170000 0.26060806148500
|
||
2 1 1 5 1
|
||
1.34213397640000 -0.44366721323600
|
||
0.96079644550000 0.40255101106500
|
||
0.33348292270000 0.47987429433400
|
||
0.17020277670000 0.55188841191000
|
||
0.06597501130000 0.32596308046600
|
||
3 2 2 2 1
|
||
0.28613829570000 0.92321010788800
|
||
0.08028413150000 0.38429558505600
|
||
#
|
||
As qvSZP-GTH-q15 q-vSZP-GTH-q15 qvSZP-UZH-q15 q-vSZP-UZH-q15 qvSZP-q15 q-vSZP-q15
|
||
3
|
||
1 0 0 6 1
|
||
3.41992692060000 0.18104175281600
|
||
1.88408968040000 -0.54521317081900
|
||
0.36444200760000 0.34699625388600
|
||
0.22155504650000 0.68744766410800
|
||
0.12796428770000 0.09517998368200
|
||
0.07069253170000 0.26060806148500
|
||
2 1 1 5 1
|
||
1.34213397640000 -0.44366721323600
|
||
0.96079644550000 0.40255101106500
|
||
0.33348292270000 0.47987429433400
|
||
0.17020277670000 0.55188841191000
|
||
0.06597501130000 0.32596308046600
|
||
3 2 2 2 1
|
||
0.28613829570000 0.92321010788800
|
||
0.08028413150000 0.38429558505600
|
||
#
|
||
As qvSZP-GTH-q23 q-vSZP-GTH-q23 qvSZP-UZH-q23 q-vSZP-UZH-q23 qvSZP-q23 q-vSZP-q23
|
||
3
|
||
1 0 0 6 1
|
||
3.41992692060000 0.18104175281600
|
||
1.88408968040000 -0.54521317081900
|
||
0.36444200760000 0.34699625388600
|
||
0.22155504650000 0.68744766410800
|
||
0.12796428770000 0.09517998368200
|
||
0.07069253170000 0.26060806148500
|
||
2 1 1 5 1
|
||
1.34213397640000 -0.44366721323600
|
||
0.96079644550000 0.40255101106500
|
||
0.33348292270000 0.47987429433400
|
||
0.17020277670000 0.55188841191000
|
||
0.06597501130000 0.32596308046600
|
||
3 2 2 2 1
|
||
0.28613829570000 0.92321010788800
|
||
0.08028413150000 0.38429558505600
|
||
#
|
||
Se qvSZP-GTH-q6 q-vSZP-GTH-q6 qvSZP-UZH-q6 q-vSZP-UZH-q6 qvSZP-q6 q-vSZP-q6
|
||
3
|
||
1 0 0 6 1
|
||
3.70053595760000 0.23070379028500
|
||
2.18818255460000 -0.58722903290600
|
||
0.35689049230000 0.67542395295100
|
||
0.18960101000000 0.33887197410200
|
||
0.12925091700000 0.14808520858600
|
||
0.06875528530000 0.09474631395000
|
||
2 1 1 5 1
|
||
1.46204974300000 -0.36768889971900
|
||
1.03007925240000 0.36964854218300
|
||
0.36828205950000 0.57338550609100
|
||
0.18510167860000 0.55889309680700
|
||
0.08024330620000 0.29501253538300
|
||
3 2 2 2 1
|
||
0.31539791360000 0.95558890318300
|
||
0.11127998940000 0.29470298287200
|
||
#
|
||
Se qvSZP-GTH-q16 q-vSZP-GTH-q16 qvSZP-UZH-q16 q-vSZP-UZH-q16 qvSZP-q16 q-vSZP-q16
|
||
3
|
||
1 0 0 6 1
|
||
3.70053595760000 0.23070379028500
|
||
2.18818255460000 -0.58722903290600
|
||
0.35689049230000 0.67542395295100
|
||
0.18960101000000 0.33887197410200
|
||
0.12925091700000 0.14808520858600
|
||
0.06875528530000 0.09474631395000
|
||
2 1 1 5 1
|
||
1.46204974300000 -0.36768889971900
|
||
1.03007925240000 0.36964854218300
|
||
0.36828205950000 0.57338550609100
|
||
0.18510167860000 0.55889309680700
|
||
0.08024330620000 0.29501253538300
|
||
3 2 2 2 1
|
||
0.31539791360000 0.95558890318300
|
||
0.11127998940000 0.29470298287200
|
||
#
|
||
Se qvSZP-GTH-q24 q-vSZP-GTH-q24 qvSZP-UZH-q24 q-vSZP-UZH-q24 qvSZP-q24 q-vSZP-q24
|
||
3
|
||
1 0 0 6 1
|
||
3.70053595760000 0.23070379028500
|
||
2.18818255460000 -0.58722903290600
|
||
0.35689049230000 0.67542395295100
|
||
0.18960101000000 0.33887197410200
|
||
0.12925091700000 0.14808520858600
|
||
0.06875528530000 0.09474631395000
|
||
2 1 1 5 1
|
||
1.46204974300000 -0.36768889971900
|
||
1.03007925240000 0.36964854218300
|
||
0.36828205950000 0.57338550609100
|
||
0.18510167860000 0.55889309680700
|
||
0.08024330620000 0.29501253538300
|
||
3 2 2 2 1
|
||
0.31539791360000 0.95558890318300
|
||
0.11127998940000 0.29470298287200
|
||
#
|
||
Br qvSZP-GTH-q7 q-vSZP-GTH-q7 qvSZP-UZH-q7 q-vSZP-UZH-q7 qvSZP-q7 q-vSZP-q7
|
||
3
|
||
1 0 0 6 1
|
||
4.60189818170000 0.14010688443400
|
||
2.26959130830000 -0.53075749474900
|
||
0.42951414190000 0.69494803351600
|
||
0.24344077900000 0.38332362401300
|
||
0.14234781570000 0.25208790864900
|
||
0.07666277770000 0.07230808392800
|
||
2 1 1 5 1
|
||
1.76797755630000 -0.39877879755900
|
||
1.31867159210000 0.35167293915300
|
||
0.46875699250000 0.55209836952400
|
||
0.20873381130000 0.57721110440300
|
||
0.09013065570000 0.28163157814400
|
||
3 2 2 2 1
|
||
0.45244375370000 0.72095570451600
|
||
0.18097419520000 0.69298114846300
|
||
#
|
||
Br qvSZP-GTH-q17 q-vSZP-GTH-q17 qvSZP-UZH-q17 q-vSZP-UZH-q17 qvSZP-q17 q-vSZP-q17
|
||
3
|
||
1 0 0 6 1
|
||
4.60189818170000 0.14010688443400
|
||
2.26959130830000 -0.53075749474900
|
||
0.42951414190000 0.69494803351600
|
||
0.24344077900000 0.38332362401300
|
||
0.14234781570000 0.25208790864900
|
||
0.07666277770000 0.07230808392800
|
||
2 1 1 5 1
|
||
1.76797755630000 -0.39877879755900
|
||
1.31867159210000 0.35167293915300
|
||
0.46875699250000 0.55209836952400
|
||
0.20873381130000 0.57721110440300
|
||
0.09013065570000 0.28163157814400
|
||
3 2 2 2 1
|
||
0.45244375370000 0.72095570451600
|
||
0.18097419520000 0.69298114846300
|
||
#
|
||
Br qvSZP-GTH-q25 q-vSZP-GTH-q25 qvSZP-UZH-q25 q-vSZP-UZH-q25 qvSZP-q25 q-vSZP-q25
|
||
3
|
||
1 0 0 6 1
|
||
4.60189818170000 0.14010688443400
|
||
2.26959130830000 -0.53075749474900
|
||
0.42951414190000 0.69494803351600
|
||
0.24344077900000 0.38332362401300
|
||
0.14234781570000 0.25208790864900
|
||
0.07666277770000 0.07230808392800
|
||
2 1 1 5 1
|
||
1.76797755630000 -0.39877879755900
|
||
1.31867159210000 0.35167293915300
|
||
0.46875699250000 0.55209836952400
|
||
0.20873381130000 0.57721110440300
|
||
0.09013065570000 0.28163157814400
|
||
3 2 2 2 1
|
||
0.45244375370000 0.72095570451600
|
||
0.18097419520000 0.69298114846300
|
||
#
|
||
Kr qvSZP-GTH-q8 q-vSZP-GTH-q8 qvSZP-UZH-q8 q-vSZP-UZH-q8 qvSZP-q8 q-vSZP-q8
|
||
3
|
||
1 0 0 6 1
|
||
4.15491294770000 0.29041619810100
|
||
2.81685503500000 -0.61209991972800
|
||
0.46216168220000 0.66728574221500
|
||
0.22023126560000 0.28668774594100
|
||
0.16748834600000 0.11264911356000
|
||
0.06846113740000 0.02902019859500
|
||
2 1 1 5 1
|
||
2.07873781570000 -0.34954703015600
|
||
1.48416754970000 0.29439732877800
|
||
0.56308221220000 0.55384647890100
|
||
0.25193559940000 0.63198515337500
|
||
0.10377806490000 0.29154061507700
|
||
3 2 2 2 1
|
||
0.48830894800000 0.60058612081600
|
||
0.17378947560000 0.79956007371700
|
||
#
|
||
Kr qvSZP-GTH-q18 q-vSZP-GTH-q18 qvSZP-UZH-q18 q-vSZP-UZH-q18 qvSZP-q18 q-vSZP-q18
|
||
3
|
||
1 0 0 6 1
|
||
4.15491294770000 0.29041619810100
|
||
2.81685503500000 -0.61209991972800
|
||
0.46216168220000 0.66728574221500
|
||
0.22023126560000 0.28668774594100
|
||
0.16748834600000 0.11264911356000
|
||
0.06846113740000 0.02902019859500
|
||
2 1 1 5 1
|
||
2.07873781570000 -0.34954703015600
|
||
1.48416754970000 0.29439732877800
|
||
0.56308221220000 0.55384647890100
|
||
0.25193559940000 0.63198515337500
|
||
0.10377806490000 0.29154061507700
|
||
3 2 2 2 1
|
||
0.48830894800000 0.60058612081600
|
||
0.17378947560000 0.79956007371700
|
||
#
|
||
Kr qvSZP-GTH-q26 q-vSZP-GTH-q26 qvSZP-UZH-q26 q-vSZP-UZH-q26 qvSZP-q26 q-vSZP-q26
|
||
3
|
||
1 0 0 6 1
|
||
4.15491294770000 0.29041619810100
|
||
2.81685503500000 -0.61209991972800
|
||
0.46216168220000 0.66728574221500
|
||
0.22023126560000 0.28668774594100
|
||
0.16748834600000 0.11264911356000
|
||
0.06846113740000 0.02902019859500
|
||
2 1 1 5 1
|
||
2.07873781570000 -0.34954703015600
|
||
1.48416754970000 0.29439732877800
|
||
0.56308221220000 0.55384647890100
|
||
0.25193559940000 0.63198515337500
|
||
0.10377806490000 0.29154061507700
|
||
3 2 2 2 1
|
||
0.48830894800000 0.60058612081600
|
||
0.17378947560000 0.79956007371700
|
||
#
|
||
Rb qvSZP-GTH-q1 q-vSZP-GTH-q1 qvSZP-UZH-q1 q-vSZP-UZH-q1 qvSZP-q1 q-vSZP-q1
|
||
3
|
||
1 0 0 4 1
|
||
0.55706135980000 0.26035713530800
|
||
0.34839237680000 -0.53010596325500
|
||
0.03080450420000 0.59276278417700
|
||
0.01667366000000 0.54757110178500
|
||
2 1 1 3 1
|
||
0.16369205770000 -0.16102478576800
|
||
0.07495790660000 0.15587982177600
|
||
0.02242424360000 0.97456272221500
|
||
3 2 2 2 1
|
||
0.34446611070000 0.35637524454000
|
||
0.09094650590000 0.93434291621400
|
||
#
|
||
Rb qvSZP-GTH-q9 q-vSZP-GTH-q9 qvSZP-UZH-q9 q-vSZP-UZH-q9 qvSZP-q9 q-vSZP-q9
|
||
3
|
||
1 0 0 4 1
|
||
0.55706135980000 0.26035713530800
|
||
0.34839237680000 -0.53010596325500
|
||
0.03080450420000 0.59276278417700
|
||
0.01667366000000 0.54757110178500
|
||
2 1 1 3 1
|
||
0.16369205770000 -0.16102478576800
|
||
0.07495790660000 0.15587982177600
|
||
0.02242424360000 0.97456272221500
|
||
3 2 2 2 1
|
||
0.34446611070000 0.35637524454000
|
||
0.09094650590000 0.93434291621400
|
||
#
|
||
Sr qvSZP-GTH-q2 q-vSZP-GTH-q2 qvSZP-UZH-q2 q-vSZP-UZH-q2 qvSZP-q2 q-vSZP-q2
|
||
3
|
||
1 0 0 4 1
|
||
0.63477289470000 0.22165738891000
|
||
0.38220665460000 -0.54098373321700
|
||
0.05409543430000 0.71393356550000
|
||
0.02854686190000 0.38536147496600
|
||
2 1 1 3 1
|
||
0.19525976660000 -0.25551374704500
|
||
0.10426984030000 0.47191413099200
|
||
0.03420879880000 0.84380671841400
|
||
3 2 2 3 1
|
||
0.80769585700000 0.17459541116100
|
||
0.27508380600000 0.46328451439200
|
||
0.08701091860000 0.86884054988600
|
||
#
|
||
Sr qvSZP-GTH-q10 q-vSZP-GTH-q10 qvSZP-UZH-q10 q-vSZP-UZH-q10 qvSZP-q10 q-vSZP-q10
|
||
3
|
||
1 0 0 4 1
|
||
0.63477289470000 0.22165738891000
|
||
0.38220665460000 -0.54098373321700
|
||
0.05409543430000 0.71393356550000
|
||
0.02854686190000 0.38536147496600
|
||
2 1 1 3 1
|
||
0.19525976660000 -0.25551374704500
|
||
0.10426984030000 0.47191413099200
|
||
0.03420879880000 0.84380671841400
|
||
3 2 2 3 1
|
||
0.80769585700000 0.17459541116100
|
||
0.27508380600000 0.46328451439200
|
||
0.08701091860000 0.86884054988600
|
||
#
|
||
Y qvSZP-GTH-q3 q-vSZP-GTH-q3 qvSZP-UZH-q3 q-vSZP-UZH-q3 qvSZP-q3 q-vSZP-q3
|
||
3
|
||
1 0 0 5 1
|
||
0.96128069650000 0.03555431025800
|
||
0.32189927790000 -0.42490072030100
|
||
0.10166671620000 0.41508084910500
|
||
0.02831812420000 0.03862579416200
|
||
0.03590720140000 0.80275226916000
|
||
2 1 1 2 1
|
||
0.33790830420000 -0.16838636323800
|
||
0.07472540920000 0.98572107245200
|
||
3 2 2 6 1
|
||
8.54313738530000 -0.01102726348900
|
||
2.04798093870000 0.04228799850100
|
||
0.92803721460000 0.28711408171100
|
||
0.38333391400000 0.57406434496700
|
||
0.15750313260000 0.48200200878900
|
||
0.07000546140000 0.59479393077500
|
||
#
|
||
Y qvSZP-GTH-q11 q-vSZP-GTH-q11 qvSZP-UZH-q11 q-vSZP-UZH-q11 qvSZP-q11 q-vSZP-q11
|
||
3
|
||
1 0 0 5 1
|
||
0.96128069650000 0.03555431025800
|
||
0.32189927790000 -0.42490072030100
|
||
0.10166671620000 0.41508084910500
|
||
0.02831812420000 0.03862579416200
|
||
0.03590720140000 0.80275226916000
|
||
2 1 1 2 1
|
||
0.33790830420000 -0.16838636323800
|
||
0.07472540920000 0.98572107245200
|
||
3 2 2 6 1
|
||
8.54313738530000 -0.01102726348900
|
||
2.04798093870000 0.04228799850100
|
||
0.92803721460000 0.28711408171100
|
||
0.38333391400000 0.57406434496700
|
||
0.15750313260000 0.48200200878900
|
||
0.07000546140000 0.59479393077500
|
||
#
|
||
Zr qvSZP-GTH-q4 q-vSZP-GTH-q4 qvSZP-UZH-q4 q-vSZP-UZH-q4 qvSZP-q4 q-vSZP-q4
|
||
3
|
||
1 0 0 5 1
|
||
0.50978798630000 0.11893094153300
|
||
0.34071631260000 -0.54695198679700
|
||
0.32247151620000 0.05671300939400
|
||
0.15647674090000 0.27752734611400
|
||
0.04848229880000 0.77875616338500
|
||
2 1 1 3 1
|
||
0.32159974080000 -0.14834285834800
|
||
0.13670384850000 0.21627570640100
|
||
0.05888689840000 0.96499700268900
|
||
3 2 2 6 1
|
||
9.94456667260000 -0.01218753919600
|
||
2.28206493810000 0.06870873574200
|
||
0.93519626650000 0.43976349430100
|
||
0.37798626490000 0.67628300267700
|
||
0.15569267000000 0.46881489933200
|
||
0.06333566170000 0.35297667494600
|
||
#
|
||
Zr qvSZP-GTH-q12 q-vSZP-GTH-q12 qvSZP-UZH-q12 q-vSZP-UZH-q12 qvSZP-q12 q-vSZP-q12
|
||
3
|
||
1 0 0 5 1
|
||
0.50978798630000 0.11893094153300
|
||
0.34071631260000 -0.54695198679700
|
||
0.32247151620000 0.05671300939400
|
||
0.15647674090000 0.27752734611400
|
||
0.04848229880000 0.77875616338500
|
||
2 1 1 3 1
|
||
0.32159974080000 -0.14834285834800
|
||
0.13670384850000 0.21627570640100
|
||
0.05888689840000 0.96499700268900
|
||
3 2 2 6 1
|
||
9.94456667260000 -0.01218753919600
|
||
2.28206493810000 0.06870873574200
|
||
0.93519626650000 0.43976349430100
|
||
0.37798626490000 0.67628300267700
|
||
0.15569267000000 0.46881489933200
|
||
0.06333566170000 0.35297667494600
|
||
#
|
||
Nb qvSZP-GTH-q5 q-vSZP-GTH-q5 qvSZP-UZH-q5 q-vSZP-UZH-q5 qvSZP-q5 q-vSZP-q5
|
||
3
|
||
1 0 0 5 1
|
||
0.76521060680000 0.09109531476700
|
||
0.42621515860000 -0.47477191139600
|
||
0.22015786000000 0.06299745401600
|
||
0.11076633180000 0.40528840967000
|
||
0.04760795280000 0.77334720633900
|
||
2 1 1 3 1
|
||
0.37595766250000 -0.17759068918300
|
||
0.13216966390000 0.31941120013500
|
||
0.06047005510000 0.93082653182200
|
||
3 2 2 6 1
|
||
10.18659339070000 -0.01572988800200
|
||
1.87244782400000 0.17400982339000
|
||
0.89791175770000 0.50603487141200
|
||
0.39383492960000 0.69967338717500
|
||
0.16252578960000 0.41462867442900
|
||
0.07368495750000 0.22790803961900
|
||
#
|
||
Nb qvSZP-GTH-q13 q-vSZP-GTH-q13 qvSZP-UZH-q13 q-vSZP-UZH-q13 qvSZP-q13 q-vSZP-q13
|
||
3
|
||
1 0 0 5 1
|
||
0.76521060680000 0.09109531476700
|
||
0.42621515860000 -0.47477191139600
|
||
0.22015786000000 0.06299745401600
|
||
0.11076633180000 0.40528840967000
|
||
0.04760795280000 0.77334720633900
|
||
2 1 1 3 1
|
||
0.37595766250000 -0.17759068918300
|
||
0.13216966390000 0.31941120013500
|
||
0.06047005510000 0.93082653182200
|
||
3 2 2 6 1
|
||
10.18659339070000 -0.01572988800200
|
||
1.87244782400000 0.17400982339000
|
||
0.89791175770000 0.50603487141200
|
||
0.39383492960000 0.69967338717500
|
||
0.16252578960000 0.41462867442900
|
||
0.07368495750000 0.22790803961900
|
||
#
|
||
Mo qvSZP-GTH-q6 q-vSZP-GTH-q6 qvSZP-UZH-q6 q-vSZP-UZH-q6 qvSZP-q6 q-vSZP-q6
|
||
3
|
||
1 0 0 5 1
|
||
0.72095076280000 0.15871837111200
|
||
0.46310581080000 -0.57809422954200
|
||
0.12945408500000 0.62270095704500
|
||
0.04561078390000 0.28411478872100
|
||
0.03617012690000 0.41489498113000
|
||
2 1 1 3 1
|
||
0.32712469270000 -0.39617007793800
|
||
0.21026617670000 0.49978139824800
|
||
0.06151972680000 0.77023880927400
|
||
3 2 2 6 1
|
||
11.44131051950000 -0.01790724800200
|
||
3.26683591460000 0.05758477570600
|
||
1.30996535060000 0.48775279964900
|
||
0.55602994720000 0.68555839226900
|
||
0.24248540110000 0.46960571994700
|
||
0.11005528280000 0.26065434792600
|
||
#
|
||
Mo qvSZP-GTH-q14 q-vSZP-GTH-q14 qvSZP-UZH-q14 q-vSZP-UZH-q14 qvSZP-q14 q-vSZP-q14
|
||
3
|
||
1 0 0 5 1
|
||
0.72095076280000 0.15871837111200
|
||
0.46310581080000 -0.57809422954200
|
||
0.12945408500000 0.62270095704500
|
||
0.04561078390000 0.28411478872100
|
||
0.03617012690000 0.41489498113000
|
||
2 1 1 3 1
|
||
0.32712469270000 -0.39617007793800
|
||
0.21026617670000 0.49978139824800
|
||
0.06151972680000 0.77023880927400
|
||
3 2 2 6 1
|
||
11.44131051950000 -0.01790724800200
|
||
3.26683591460000 0.05758477570600
|
||
1.30996535060000 0.48775279964900
|
||
0.55602994720000 0.68555839226900
|
||
0.24248540110000 0.46960571994700
|
||
0.11005528280000 0.26065434792600
|
||
#
|
||
Tc qvSZP-GTH-q7 q-vSZP-GTH-q7 qvSZP-UZH-q7 q-vSZP-UZH-q7 qvSZP-q7 q-vSZP-q7
|
||
3
|
||
1 0 0 5 1
|
||
0.97991539960000 0.05327958807500
|
||
0.45747736390000 -0.48812242882400
|
||
0.11361853340000 0.63266794967500
|
||
0.32784162910000 0.07981371300200
|
||
0.04804759800000 0.59351395657100
|
||
2 1 1 2 1
|
||
0.51009520750000 -0.13893625948900
|
||
0.10214507120000 0.99030132575900
|
||
3 2 2 6 1
|
||
13.29333231570000 -0.01831640116300
|
||
4.52034802480000 0.03830080756400
|
||
1.64218504070000 0.42409271769000
|
||
0.76706977160000 0.64684947117900
|
||
0.34654460030000 0.56451244885300
|
||
0.14094027820000 0.28505154115700
|
||
#
|
||
Tc qvSZP-GTH-q15 q-vSZP-GTH-q15 qvSZP-UZH-q15 q-vSZP-UZH-q15 qvSZP-q15 q-vSZP-q15
|
||
3
|
||
1 0 0 5 1
|
||
0.97991539960000 0.05327958807500
|
||
0.45747736390000 -0.48812242882400
|
||
0.11361853340000 0.63266794967500
|
||
0.32784162910000 0.07981371300200
|
||
0.04804759800000 0.59351395657100
|
||
2 1 1 2 1
|
||
0.51009520750000 -0.13893625948900
|
||
0.10214507120000 0.99030132575900
|
||
3 2 2 6 1
|
||
13.29333231570000 -0.01831640116300
|
||
4.52034802480000 0.03830080756400
|
||
1.64218504070000 0.42409271769000
|
||
0.76706977160000 0.64684947117900
|
||
0.34654460030000 0.56451244885300
|
||
0.14094027820000 0.28505154115700
|
||
#
|
||
Ru qvSZP-GTH-q8 q-vSZP-GTH-q8 qvSZP-UZH-q8 q-vSZP-UZH-q8 qvSZP-q8 q-vSZP-q8
|
||
3
|
||
1 0 0 5 1
|
||
1.04905282100000 0.11585923860300
|
||
0.60009981770000 -0.44380370917200
|
||
0.11696048820000 0.58211573855500
|
||
0.08308875610000 0.04354404044300
|
||
0.03909443650000 0.66997021428100
|
||
2 1 1 3 1
|
||
0.52817216820000 -0.14035630645100
|
||
0.13499468250000 0.47571229238100
|
||
0.04189144200000 0.86833053736300
|
||
3 2 2 6 1
|
||
14.15704444630000 -0.01866875768500
|
||
3.86245224000000 0.05273599539800
|
||
1.72058437200000 0.45273210901200
|
||
0.80929938080000 0.63488236647600
|
||
0.35417392760000 0.55922736160500
|
||
0.13582710500000 0.27584990214800
|
||
#
|
||
Ru qvSZP-GTH-q16 q-vSZP-GTH-q16 qvSZP-UZH-q16 q-vSZP-UZH-q16 qvSZP-q16 q-vSZP-q16
|
||
3
|
||
1 0 0 5 1
|
||
1.04905282100000 0.11585923860300
|
||
0.60009981770000 -0.44380370917200
|
||
0.11696048820000 0.58211573855500
|
||
0.08308875610000 0.04354404044300
|
||
0.03909443650000 0.66997021428100
|
||
2 1 1 3 1
|
||
0.52817216820000 -0.14035630645100
|
||
0.13499468250000 0.47571229238100
|
||
0.04189144200000 0.86833053736300
|
||
3 2 2 6 1
|
||
14.15704444630000 -0.01866875768500
|
||
3.86245224000000 0.05273599539800
|
||
1.72058437200000 0.45273210901200
|
||
0.80929938080000 0.63488236647600
|
||
0.35417392760000 0.55922736160500
|
||
0.13582710500000 0.27584990214800
|
||
#
|
||
Rh qvSZP-GTH-q9 q-vSZP-GTH-q9 qvSZP-UZH-q9 q-vSZP-UZH-q9 qvSZP-q9 q-vSZP-q9
|
||
3
|
||
1 0 0 5 1
|
||
1.06384391710000 0.19867424346300
|
||
0.70143099050000 -0.53014328894400
|
||
0.13565985550000 0.53244565058700
|
||
0.07075131450000 0.11491517152500
|
||
0.04631147450000 0.61868632657900
|
||
2 1 1 3 1
|
||
0.51903475030000 -0.19040531789100
|
||
0.14222182680000 0.55824411447300
|
||
0.04822432120000 0.80753286222600
|
||
3 2 2 6 1
|
||
17.29247754120000 -0.01769077582200
|
||
5.22100687790000 0.05034947341600
|
||
1.80651584740000 0.54170902167900
|
||
0.79134788870000 0.66987979190300
|
||
0.33822337750000 0.47596965909400
|
||
0.13169721920000 0.16857417011800
|
||
#
|
||
Rh qvSZP-GTH-q17 q-vSZP-GTH-q17 qvSZP-UZH-q17 q-vSZP-UZH-q17 qvSZP-q17 q-vSZP-q17
|
||
3
|
||
1 0 0 5 1
|
||
1.06384391710000 0.19867424346300
|
||
0.70143099050000 -0.53014328894400
|
||
0.13565985550000 0.53244565058700
|
||
0.07075131450000 0.11491517152500
|
||
0.04631147450000 0.61868632657900
|
||
2 1 1 3 1
|
||
0.51903475030000 -0.19040531789100
|
||
0.14222182680000 0.55824411447300
|
||
0.04822432120000 0.80753286222600
|
||
3 2 2 6 1
|
||
17.29247754120000 -0.01769077582200
|
||
5.22100687790000 0.05034947341600
|
||
1.80651584740000 0.54170902167900
|
||
0.79134788870000 0.66987979190300
|
||
0.33822337750000 0.47596965909400
|
||
0.13169721920000 0.16857417011800
|
||
#
|
||
Pd qvSZP-GTH-q10 q-vSZP-GTH-q10 qvSZP-UZH-q10 q-vSZP-UZH-q10 qvSZP-q10 q-vSZP-q10
|
||
3
|
||
1 0 0 5 1
|
||
1.03071434890000 0.16026553617600
|
||
0.65585016060000 -0.53458201277600
|
||
0.14754637870000 0.47897268023300
|
||
0.06792380160000 0.65867393692100
|
||
0.02379632540000 0.15896806579400
|
||
2 1 1 3 1
|
||
0.62190428130000 -0.19806575732000
|
||
0.13467043370000 0.79194053328400
|
||
0.05213313750000 0.57758129083200
|
||
3 2 2 6 1
|
||
18.21226873550000 -0.01603495817900
|
||
3.48154730370000 0.12487456369300
|
||
1.75476538310000 0.55163018966400
|
||
0.81459760290000 0.62738743853400
|
||
0.36258092860000 0.49546818104800
|
||
0.13683858980000 0.20186540280500
|
||
#
|
||
Pd qvSZP-GTH-q18 q-vSZP-GTH-q18 qvSZP-UZH-q18 q-vSZP-UZH-q18 qvSZP-q18 q-vSZP-q18
|
||
3
|
||
1 0 0 5 1
|
||
1.03071434890000 0.16026553617600
|
||
0.65585016060000 -0.53458201277600
|
||
0.14754637870000 0.47897268023300
|
||
0.06792380160000 0.65867393692100
|
||
0.02379632540000 0.15896806579400
|
||
2 1 1 3 1
|
||
0.62190428130000 -0.19806575732000
|
||
0.13467043370000 0.79194053328400
|
||
0.05213313750000 0.57758129083200
|
||
3 2 2 6 1
|
||
18.21226873550000 -0.01603495817900
|
||
3.48154730370000 0.12487456369300
|
||
1.75476538310000 0.55163018966400
|
||
0.81459760290000 0.62738743853400
|
||
0.36258092860000 0.49546818104800
|
||
0.13683858980000 0.20186540280500
|
||
#
|
||
Ag qvSZP-GTH-q1 q-vSZP-GTH-q1 qvSZP-UZH-q1 q-vSZP-UZH-q1 qvSZP-q1 q-vSZP-q1
|
||
3
|
||
1 0 0 5 1
|
||
1.41482684030000 0.05701984049200
|
||
0.65891369610000 -0.39389323872400
|
||
0.13052178940000 0.62295473519200
|
||
0.07371454290000 0.07688717599000
|
||
0.04169805040000 0.66903857463400
|
||
2 1 1 3 1
|
||
0.57363213080000 -0.24033613996000
|
||
0.16107386470000 0.67087560059200
|
||
0.07423280990000 0.70154434525500
|
||
3 2 2 6 1
|
||
17.55856777820000 -0.01966728013800
|
||
4.49028654100000 0.05098646148600
|
||
2.29732095920000 0.46018866841300
|
||
1.06773580960000 0.67531367333700
|
||
0.44200185940000 0.53651563731300
|
||
0.16825425090000 0.20332826125300
|
||
#
|
||
Ag qvSZP-GTH-q11 q-vSZP-GTH-q11 qvSZP-UZH-q11 q-vSZP-UZH-q11 qvSZP-q11 q-vSZP-q11
|
||
3
|
||
1 0 0 5 1
|
||
1.41482684030000 0.05701984049200
|
||
0.65891369610000 -0.39389323872400
|
||
0.13052178940000 0.62295473519200
|
||
0.07371454290000 0.07688717599000
|
||
0.04169805040000 0.66903857463400
|
||
2 1 1 3 1
|
||
0.57363213080000 -0.24033613996000
|
||
0.16107386470000 0.67087560059200
|
||
0.07423280990000 0.70154434525500
|
||
3 2 2 6 1
|
||
17.55856777820000 -0.01966728013800
|
||
4.49028654100000 0.05098646148600
|
||
2.29732095920000 0.46018866841300
|
||
1.06773580960000 0.67531367333700
|
||
0.44200185940000 0.53651563731300
|
||
0.16825425090000 0.20332826125300
|
||
#
|
||
Ag qvSZP-GTH-q19 q-vSZP-GTH-q19 qvSZP-UZH-q19 q-vSZP-UZH-q19 qvSZP-q19 q-vSZP-q19
|
||
3
|
||
1 0 0 5 1
|
||
1.41482684030000 0.05701984049200
|
||
0.65891369610000 -0.39389323872400
|
||
0.13052178940000 0.62295473519200
|
||
0.07371454290000 0.07688717599000
|
||
0.04169805040000 0.66903857463400
|
||
2 1 1 3 1
|
||
0.57363213080000 -0.24033613996000
|
||
0.16107386470000 0.67087560059200
|
||
0.07423280990000 0.70154434525500
|
||
3 2 2 6 1
|
||
17.55856777820000 -0.01966728013800
|
||
4.49028654100000 0.05098646148600
|
||
2.29732095920000 0.46018866841300
|
||
1.06773580960000 0.67531367333700
|
||
0.44200185940000 0.53651563731300
|
||
0.16825425090000 0.20332826125300
|
||
#
|
||
Cd qvSZP-GTH-q2 q-vSZP-GTH-q2 qvSZP-UZH-q2 q-vSZP-UZH-q2 qvSZP-q2 q-vSZP-q2
|
||
3
|
||
1 0 0 5 1
|
||
1.61100732080000 0.12007364978800
|
||
0.79787542220000 -0.44116059128200
|
||
0.21825509210000 0.04027521194100
|
||
0.12810622230000 0.71529941859400
|
||
0.04591954020000 0.52695758879500
|
||
2 1 1 3 1
|
||
0.75536532170000 -0.10563619387100
|
||
0.16139807770000 0.44357135393000
|
||
0.04430422340000 0.88999182497200
|
||
3 2 2 2 1
|
||
0.09561112970000 0.06660063233400
|
||
0.04704583280000 0.99777971304900
|
||
#
|
||
Cd qvSZP-GTH-q12 q-vSZP-GTH-q12 qvSZP-UZH-q12 q-vSZP-UZH-q12 qvSZP-q12 q-vSZP-q12
|
||
3
|
||
1 0 0 5 1
|
||
1.61100732080000 0.12007364978800
|
||
0.79787542220000 -0.44116059128200
|
||
0.21825509210000 0.04027521194100
|
||
0.12810622230000 0.71529941859400
|
||
0.04591954020000 0.52695758879500
|
||
2 1 1 3 1
|
||
0.75536532170000 -0.10563619387100
|
||
0.16139807770000 0.44357135393000
|
||
0.04430422340000 0.88999182497200
|
||
3 2 2 2 1
|
||
0.09561112970000 0.06660063233400
|
||
0.04704583280000 0.99777971304900
|
||
#
|
||
Cd qvSZP-GTH-q20 q-vSZP-GTH-q20 qvSZP-UZH-q20 q-vSZP-UZH-q20 qvSZP-q20 q-vSZP-q20
|
||
3
|
||
1 0 0 5 1
|
||
1.61100732080000 0.12007364978800
|
||
0.79787542220000 -0.44116059128200
|
||
0.21825509210000 0.04027521194100
|
||
0.12810622230000 0.71529941859400
|
||
0.04591954020000 0.52695758879500
|
||
2 1 1 3 1
|
||
0.75536532170000 -0.10563619387100
|
||
0.16139807770000 0.44357135393000
|
||
0.04430422340000 0.88999182497200
|
||
3 2 2 2 1
|
||
0.09561112970000 0.06660063233400
|
||
0.04704583280000 0.99777971304900
|
||
#
|
||
In qvSZP-GTH-q3 q-vSZP-GTH-q3 qvSZP-UZH-q3 q-vSZP-UZH-q3 qvSZP-q3 q-vSZP-q3
|
||
3
|
||
1 0 0 5 1
|
||
1.33129621510000 0.37007622395700
|
||
0.95316690450000 -0.69858983734800
|
||
0.31933246930000 0.16533505175100
|
||
0.14377391730000 0.44494351698000
|
||
0.06123043300000 0.38691784008300
|
||
2 1 1 4 1
|
||
1.44278430030000 0.24808283727800
|
||
1.20932969300000 -0.36256192547100
|
||
0.19218678270000 0.39525021499800
|
||
0.06112387380000 0.80670999968400
|
||
3 2 2 2 1
|
||
0.10366810140000 0.26898218613700
|
||
0.08021565660000 0.96314515185500
|
||
#
|
||
In qvSZP-GTH-q13 q-vSZP-GTH-q13 qvSZP-UZH-q13 q-vSZP-UZH-q13 qvSZP-q13 q-vSZP-q13
|
||
3
|
||
1 0 0 5 1
|
||
1.33129621510000 0.37007622395700
|
||
0.95316690450000 -0.69858983734800
|
||
0.31933246930000 0.16533505175100
|
||
0.14377391730000 0.44494351698000
|
||
0.06123043300000 0.38691784008300
|
||
2 1 1 4 1
|
||
1.44278430030000 0.24808283727800
|
||
1.20932969300000 -0.36256192547100
|
||
0.19218678270000 0.39525021499800
|
||
0.06112387380000 0.80670999968400
|
||
3 2 2 2 1
|
||
0.10366810140000 0.26898218613700
|
||
0.08021565660000 0.96314515185500
|
||
#
|
||
In qvSZP-GTH-q21 q-vSZP-GTH-q21 qvSZP-UZH-q21 q-vSZP-UZH-q21 qvSZP-q21 q-vSZP-q21
|
||
3
|
||
1 0 0 5 1
|
||
1.33129621510000 0.37007622395700
|
||
0.95316690450000 -0.69858983734800
|
||
0.31933246930000 0.16533505175100
|
||
0.14377391730000 0.44494351698000
|
||
0.06123043300000 0.38691784008300
|
||
2 1 1 4 1
|
||
1.44278430030000 0.24808283727800
|
||
1.20932969300000 -0.36256192547100
|
||
0.19218678270000 0.39525021499800
|
||
0.06112387380000 0.80670999968400
|
||
3 2 2 2 1
|
||
0.10366810140000 0.26898218613700
|
||
0.08021565660000 0.96314515185500
|
||
#
|
||
Sn qvSZP-GTH-q4 q-vSZP-GTH-q4 qvSZP-UZH-q4 q-vSZP-UZH-q4 qvSZP-q4 q-vSZP-q4
|
||
3
|
||
1 0 0 6 1
|
||
2.27273274620000 0.21727954957600
|
||
1.20114512350000 -0.63399592493600
|
||
0.42135171330000 0.12154961760600
|
||
0.18088634450000 0.55182759671000
|
||
0.13353725260000 0.36162940608300
|
||
0.04881792940000 0.31745067510700
|
||
2 1 1 5 1
|
||
2.31081810350000 0.12615499450400
|
||
1.60148288420000 -0.27817392706800
|
||
0.21808519010000 0.73648206240200
|
||
0.08056280990000 0.49048283406200
|
||
0.05932887950000 0.35174556843200
|
||
3 2 2 2 1
|
||
0.19299553270000 0.56360947513500
|
||
0.08905280380000 0.82604137882900
|
||
#
|
||
Sn qvSZP-GTH-q14 q-vSZP-GTH-q14 qvSZP-UZH-q14 q-vSZP-UZH-q14 qvSZP-q14 q-vSZP-q14
|
||
3
|
||
1 0 0 6 1
|
||
2.27273274620000 0.21727954957600
|
||
1.20114512350000 -0.63399592493600
|
||
0.42135171330000 0.12154961760600
|
||
0.18088634450000 0.55182759671000
|
||
0.13353725260000 0.36162940608300
|
||
0.04881792940000 0.31745067510700
|
||
2 1 1 5 1
|
||
2.31081810350000 0.12615499450400
|
||
1.60148288420000 -0.27817392706800
|
||
0.21808519010000 0.73648206240200
|
||
0.08056280990000 0.49048283406200
|
||
0.05932887950000 0.35174556843200
|
||
3 2 2 2 1
|
||
0.19299553270000 0.56360947513500
|
||
0.08905280380000 0.82604137882900
|
||
#
|
||
Sn qvSZP-GTH-q22 q-vSZP-GTH-q22 qvSZP-UZH-q22 q-vSZP-UZH-q22 qvSZP-q22 q-vSZP-q22
|
||
3
|
||
1 0 0 6 1
|
||
2.27273274620000 0.21727954957600
|
||
1.20114512350000 -0.63399592493600
|
||
0.42135171330000 0.12154961760600
|
||
0.18088634450000 0.55182759671000
|
||
0.13353725260000 0.36162940608300
|
||
0.04881792940000 0.31745067510700
|
||
2 1 1 5 1
|
||
2.31081810350000 0.12615499450400
|
||
1.60148288420000 -0.27817392706800
|
||
0.21808519010000 0.73648206240200
|
||
0.08056280990000 0.49048283406200
|
||
0.05932887950000 0.35174556843200
|
||
3 2 2 2 1
|
||
0.19299553270000 0.56360947513500
|
||
0.08905280380000 0.82604137882900
|
||
#
|
||
Sb qvSZP-GTH-q5 q-vSZP-GTH-q5 qvSZP-UZH-q5 q-vSZP-UZH-q5 qvSZP-q5 q-vSZP-q5
|
||
3
|
||
1 0 0 6 1
|
||
1.95064582550000 0.41873337022400
|
||
1.40101025280000 -0.73539747096500
|
||
0.33814462260000 0.15365944722900
|
||
0.22328078390000 0.25375117753500
|
||
0.14647522070000 0.41971961191200
|
||
0.05118286200000 0.14031210180600
|
||
2 1 1 5 1
|
||
2.06860516250000 0.16983966809900
|
||
1.38776705280000 -0.39529118738800
|
||
0.27841283000000 0.60340591801000
|
||
0.13257258180000 0.57903991463000
|
||
0.05593475140000 0.33987268158700
|
||
3 2 2 2 1
|
||
0.18577226730000 0.96499540004400
|
||
0.15652799070000 0.26226680669500
|
||
#
|
||
Sb qvSZP-GTH-q15 q-vSZP-GTH-q15 qvSZP-UZH-q15 q-vSZP-UZH-q15 qvSZP-q15 q-vSZP-q15
|
||
3
|
||
1 0 0 6 1
|
||
1.95064582550000 0.41873337022400
|
||
1.40101025280000 -0.73539747096500
|
||
0.33814462260000 0.15365944722900
|
||
0.22328078390000 0.25375117753500
|
||
0.14647522070000 0.41971961191200
|
||
0.05118286200000 0.14031210180600
|
||
2 1 1 5 1
|
||
2.06860516250000 0.16983966809900
|
||
1.38776705280000 -0.39529118738800
|
||
0.27841283000000 0.60340591801000
|
||
0.13257258180000 0.57903991463000
|
||
0.05593475140000 0.33987268158700
|
||
3 2 2 2 1
|
||
0.18577226730000 0.96499540004400
|
||
0.15652799070000 0.26226680669500
|
||
#
|
||
Sb qvSZP-GTH-q23 q-vSZP-GTH-q23 qvSZP-UZH-q23 q-vSZP-UZH-q23 qvSZP-q23 q-vSZP-q23
|
||
3
|
||
1 0 0 6 1
|
||
1.95064582550000 0.41873337022400
|
||
1.40101025280000 -0.73539747096500
|
||
0.33814462260000 0.15365944722900
|
||
0.22328078390000 0.25375117753500
|
||
0.14647522070000 0.41971961191200
|
||
0.05118286200000 0.14031210180600
|
||
2 1 1 5 1
|
||
2.06860516250000 0.16983966809900
|
||
1.38776705280000 -0.39529118738800
|
||
0.27841283000000 0.60340591801000
|
||
0.13257258180000 0.57903991463000
|
||
0.05593475140000 0.33987268158700
|
||
3 2 2 2 1
|
||
0.18577226730000 0.96499540004400
|
||
0.15652799070000 0.26226680669500
|
||
#
|
||
Te qvSZP-GTH-q6 q-vSZP-GTH-q6 qvSZP-UZH-q6 q-vSZP-UZH-q6 qvSZP-q6 q-vSZP-q6
|
||
3
|
||
1 0 0 6 1
|
||
2.26791419210000 0.33157135841200
|
||
1.59307083110000 -0.63327588136900
|
||
0.33559322220000 0.09740148266700
|
||
0.21890370430000 0.65559075620300
|
||
0.18045505150000 0.03471709317600
|
||
0.07846020880000 0.22029645333800
|
||
2 1 1 5 1
|
||
2.32086984140000 0.19451719720300
|
||
1.55204462110000 -0.43496446212100
|
||
0.35961008400000 0.46252488499200
|
||
0.16583445060000 0.67617092942900
|
||
0.06520143900000 0.31911217720800
|
||
3 2 2 2 1
|
||
0.18819483760000 0.95672068134500
|
||
0.04129662870000 0.29100779695300
|
||
#
|
||
Te qvSZP-GTH-q16 q-vSZP-GTH-q16 qvSZP-UZH-q16 q-vSZP-UZH-q16 qvSZP-q16 q-vSZP-q16
|
||
3
|
||
1 0 0 6 1
|
||
2.26791419210000 0.33157135841200
|
||
1.59307083110000 -0.63327588136900
|
||
0.33559322220000 0.09740148266700
|
||
0.21890370430000 0.65559075620300
|
||
0.18045505150000 0.03471709317600
|
||
0.07846020880000 0.22029645333800
|
||
2 1 1 5 1
|
||
2.32086984140000 0.19451719720300
|
||
1.55204462110000 -0.43496446212100
|
||
0.35961008400000 0.46252488499200
|
||
0.16583445060000 0.67617092942900
|
||
0.06520143900000 0.31911217720800
|
||
3 2 2 2 1
|
||
0.18819483760000 0.95672068134500
|
||
0.04129662870000 0.29100779695300
|
||
#
|
||
Te qvSZP-GTH-q24 q-vSZP-GTH-q24 qvSZP-UZH-q24 q-vSZP-UZH-q24 qvSZP-q24 q-vSZP-q24
|
||
3
|
||
1 0 0 6 1
|
||
2.26791419210000 0.33157135841200
|
||
1.59307083110000 -0.63327588136900
|
||
0.33559322220000 0.09740148266700
|
||
0.21890370430000 0.65559075620300
|
||
0.18045505150000 0.03471709317600
|
||
0.07846020880000 0.22029645333800
|
||
2 1 1 5 1
|
||
2.32086984140000 0.19451719720300
|
||
1.55204462110000 -0.43496446212100
|
||
0.35961008400000 0.46252488499200
|
||
0.16583445060000 0.67617092942900
|
||
0.06520143900000 0.31911217720800
|
||
3 2 2 2 1
|
||
0.18819483760000 0.95672068134500
|
||
0.04129662870000 0.29100779695300
|
||
#
|
||
I qvSZP-GTH-q7 q-vSZP-GTH-q7 qvSZP-UZH-q7 q-vSZP-UZH-q7 qvSZP-q7 q-vSZP-q7
|
||
3
|
||
1 0 0 6 1
|
||
2.58297860250000 0.33316379355700
|
||
1.63520480030000 -0.73248616370800
|
||
0.33397890840000 0.36588772001500
|
||
0.27197302340000 0.25163796180600
|
||
0.20802333180000 0.27984283007200
|
||
0.09959373450000 0.27741378771700
|
||
2 1 1 5 1
|
||
0.93714581790000 -0.54361851659700
|
||
0.66474562290000 0.60819424925900
|
||
0.21482311350000 0.48773181533600
|
||
0.18879705120000 0.10441212583700
|
||
0.08270589850000 0.29290689283100
|
||
3 2 2 2 1
|
||
0.24740290370000 0.88846901945100
|
||
0.12400238100000 0.45893659853700
|
||
#
|
||
I qvSZP-GTH-q17 q-vSZP-GTH-q17 qvSZP-UZH-q17 q-vSZP-UZH-q17 qvSZP-q17 q-vSZP-q17
|
||
3
|
||
1 0 0 6 1
|
||
2.58297860250000 0.33316379355700
|
||
1.63520480030000 -0.73248616370800
|
||
0.33397890840000 0.36588772001500
|
||
0.27197302340000 0.25163796180600
|
||
0.20802333180000 0.27984283007200
|
||
0.09959373450000 0.27741378771700
|
||
2 1 1 5 1
|
||
0.93714581790000 -0.54361851659700
|
||
0.66474562290000 0.60819424925900
|
||
0.21482311350000 0.48773181533600
|
||
0.18879705120000 0.10441212583700
|
||
0.08270589850000 0.29290689283100
|
||
3 2 2 2 1
|
||
0.24740290370000 0.88846901945100
|
||
0.12400238100000 0.45893659853700
|
||
#
|
||
I qvSZP-GTH-q25 q-vSZP-GTH-q25 qvSZP-UZH-q25 q-vSZP-UZH-q25 qvSZP-q25 q-vSZP-q25
|
||
3
|
||
1 0 0 6 1
|
||
2.58297860250000 0.33316379355700
|
||
1.63520480030000 -0.73248616370800
|
||
0.33397890840000 0.36588772001500
|
||
0.27197302340000 0.25163796180600
|
||
0.20802333180000 0.27984283007200
|
||
0.09959373450000 0.27741378771700
|
||
2 1 1 5 1
|
||
0.93714581790000 -0.54361851659700
|
||
0.66474562290000 0.60819424925900
|
||
0.21482311350000 0.48773181533600
|
||
0.18879705120000 0.10441212583700
|
||
0.08270589850000 0.29290689283100
|
||
3 2 2 2 1
|
||
0.24740290370000 0.88846901945100
|
||
0.12400238100000 0.45893659853700
|
||
#
|
||
Xe qvSZP-GTH-q8 q-vSZP-GTH-q8 qvSZP-UZH-q8 q-vSZP-UZH-q8 qvSZP-q8 q-vSZP-q8
|
||
3
|
||
1 0 0 6 1
|
||
2.66560851300000 0.36055692147100
|
||
1.76428518690000 -0.72436746143900
|
||
0.38762723080000 0.43825959243800
|
||
0.33629487820000 0.08195592434200
|
||
0.18023140330000 0.37580810280600
|
||
0.07156656730000 0.07259829994400
|
||
2 1 1 5 1
|
||
1.03668644860000 -0.58230507943400
|
||
0.77269655150000 0.64021625493300
|
||
0.27530713690000 0.31854449822800
|
||
0.18539561280000 0.33619602159100
|
||
0.07747131380000 0.19116898048700
|
||
3 2 2 2 1
|
||
0.20575640600000 0.59693366675600
|
||
0.06586354730000 0.80229059417000
|
||
#
|
||
Xe qvSZP-GTH-q18 q-vSZP-GTH-q18 qvSZP-UZH-q18 q-vSZP-UZH-q18 qvSZP-q18 q-vSZP-q18
|
||
3
|
||
1 0 0 6 1
|
||
2.66560851300000 0.36055692147100
|
||
1.76428518690000 -0.72436746143900
|
||
0.38762723080000 0.43825959243800
|
||
0.33629487820000 0.08195592434200
|
||
0.18023140330000 0.37580810280600
|
||
0.07156656730000 0.07259829994400
|
||
2 1 1 5 1
|
||
1.03668644860000 -0.58230507943400
|
||
0.77269655150000 0.64021625493300
|
||
0.27530713690000 0.31854449822800
|
||
0.18539561280000 0.33619602159100
|
||
0.07747131380000 0.19116898048700
|
||
3 2 2 2 1
|
||
0.20575640600000 0.59693366675600
|
||
0.06586354730000 0.80229059417000
|
||
#
|
||
Xe qvSZP-GTH-q26 q-vSZP-GTH-q26 qvSZP-UZH-q26 q-vSZP-UZH-q26 qvSZP-q26 q-vSZP-q26
|
||
3
|
||
1 0 0 6 1
|
||
2.66560851300000 0.36055692147100
|
||
1.76428518690000 -0.72436746143900
|
||
0.38762723080000 0.43825959243800
|
||
0.33629487820000 0.08195592434200
|
||
0.18023140330000 0.37580810280600
|
||
0.07156656730000 0.07259829994400
|
||
2 1 1 5 1
|
||
1.03668644860000 -0.58230507943400
|
||
0.77269655150000 0.64021625493300
|
||
0.27530713690000 0.31854449822800
|
||
0.18539561280000 0.33619602159100
|
||
0.07747131380000 0.19116898048700
|
||
3 2 2 2 1
|
||
0.20575640600000 0.59693366675600
|
||
0.06586354730000 0.80229059417000
|
||
#
|
||
Cs qvSZP-GTH-q1 q-vSZP-GTH-q1 qvSZP-UZH-q1 q-vSZP-UZH-q1 qvSZP-q1 q-vSZP-q1
|
||
3
|
||
1 0 0 4 1
|
||
0.34948615530000 0.54111653875900
|
||
0.29221195020000 -0.70719094680400
|
||
0.02318768960000 0.38894595022700
|
||
0.01982694710000 0.23620944951900
|
||
2 1 1 3 1
|
||
0.12335304030000 -0.24095276934000
|
||
0.09831265280000 0.17467387944900
|
||
0.02145489930000 0.95468884919900
|
||
3 2 2 2 1
|
||
0.23747795220000 0.31207133175000
|
||
0.07077643220000 0.95005867392500
|
||
#
|
||
Cs qvSZP-GTH-q9 q-vSZP-GTH-q9 qvSZP-UZH-q9 q-vSZP-UZH-q9 qvSZP-q9 q-vSZP-q9
|
||
3
|
||
1 0 0 4 1
|
||
0.34948615530000 0.54111653875900
|
||
0.29221195020000 -0.70719094680400
|
||
0.02318768960000 0.38894595022700
|
||
0.01982694710000 0.23620944951900
|
||
2 1 1 3 1
|
||
0.12335304030000 -0.24095276934000
|
||
0.09831265280000 0.17467387944900
|
||
0.02145489930000 0.95468884919900
|
||
3 2 2 2 1
|
||
0.23747795220000 0.31207133175000
|
||
0.07077643220000 0.95005867392500
|
||
#
|
||
Ba qvSZP-GTH-q2 q-vSZP-GTH-q2 qvSZP-UZH-q2 q-vSZP-UZH-q2 qvSZP-q2 q-vSZP-q2
|
||
3
|
||
1 0 0 4 1
|
||
0.41814108380000 0.45397812559700
|
||
0.33391416540000 -0.65762922938100
|
||
0.03598412030000 0.59615512184300
|
||
0.02764292380000 0.07763200913700
|
||
2 1 1 3 1
|
||
0.13133647900000 -0.48164274402000
|
||
0.10720391990000 0.62975023985600
|
||
0.02690312190000 0.60945459431700
|
||
3 2 2 3 1
|
||
0.34537063330000 -0.02562284263500
|
||
0.12353248610000 0.83920516680600
|
||
0.03860381750000 0.54321097001200
|
||
#
|
||
Ba qvSZP-GTH-q10 q-vSZP-GTH-q10 qvSZP-UZH-q10 q-vSZP-UZH-q10 qvSZP-q10 q-vSZP-q10
|
||
3
|
||
1 0 0 4 1
|
||
0.41814108380000 0.45397812559700
|
||
0.33391416540000 -0.65762922938100
|
||
0.03598412030000 0.59615512184300
|
||
0.02764292380000 0.07763200913700
|
||
2 1 1 3 1
|
||
0.13133647900000 -0.48164274402000
|
||
0.10720391990000 0.62975023985600
|
||
0.02690312190000 0.60945459431700
|
||
3 2 2 3 1
|
||
0.34537063330000 -0.02562284263500
|
||
0.12353248610000 0.83920516680600
|
||
0.03860381750000 0.54321097001200
|
||
#
|
||
La qvSZP-GTH-q11 q-vSZP-GTH-q11 qvSZP-UZH-q11 q-vSZP-UZH-q11 qvSZP-q11 q-vSZP-q11
|
||
3
|
||
1 0 0 4 1
|
||
0.44849148280000 0.06207841349800
|
||
0.21721818640000 -0.48655957056300
|
||
0.08473130620000 0.38879674817400
|
||
0.03471983380000 0.77989944446700
|
||
2 1 1 2 1
|
||
0.19660012830000 -0.27376159155200
|
||
0.06125132950000 0.96179758317000
|
||
3 2 2 5 1
|
||
2.99081010810000 -0.01671658367000
|
||
0.46644264810000 0.43231461674500
|
||
0.31530670140000 -0.01376855738300
|
||
0.17347297400000 0.62131797894000
|
||
0.06499550300000 0.65314548444600
|
||
#
|
||
Ce qvSZP-GTH-q12 q-vSZP-GTH-q12 qvSZP-UZH-q12 q-vSZP-UZH-q12 qvSZP-q12 q-vSZP-q12
|
||
9
|
||
1 0 0 8 1
|
||
294.22416434799999 -0.00085949742500
|
||
137.92186294030000 0.00866149190600
|
||
70.82070716000000 -0.02978656771200
|
||
25.89399190500000 0.18898992590700
|
||
10.35136964010000 -0.67643321525100
|
||
3.67196333340000 0.55523578047500
|
||
1.88296597630000 0.44160538032000
|
||
0.59449083600000 0.04955632724300
|
||
1 0 0 8 1
|
||
52.72941416350000 0.01298541009600
|
||
33.74284083210000 -0.03816015413100
|
||
21.25902416500000 -0.04158173959300
|
||
9.66972013950000 0.36118752497500
|
||
3.49390238190000 -0.49448107216800
|
||
1.67294423770000 -0.37716427402200
|
||
0.57144541690000 0.62169953401600
|
||
0.25582296670000 0.30481958855700
|
||
1 0 0 7 1
|
||
7.62672985090000 -0.11990363311400
|
||
3.84197331140000 0.17595100258100
|
||
1.33754076380000 0.21481958923900
|
||
0.46387225750000 -0.49359922734400
|
||
0.28514680660000 -0.15818599294400
|
||
0.04938232630000 0.77412658113100
|
||
0.01663950570000 0.20144959251500
|
||
2 1 1 8 1
|
||
329.18466379559999 0.00017401306200
|
||
42.70683210110000 -0.00596243981000
|
||
30.89299150290000 0.04587320464800
|
||
11.36510948350000 -0.38121974739700
|
||
4.89506463520000 0.55849447617900
|
||
2.33152919530000 0.72104678144400
|
||
1.01381665110000 0.14331818157600
|
||
0.50938084240000 -0.01292014696500
|
||
2 1 1 7 1
|
||
35.84485702060000 -0.01019111628400
|
||
10.79988309120000 0.17600487445600
|
||
5.23738354180000 -0.29025775712000
|
||
2.38655209350000 -0.42529314963800
|
||
0.99862013410000 0.18717061455600
|
||
0.46996452170000 0.74257334559400
|
||
0.19017746680000 0.34255887680800
|
||
2 1 1 4 1
|
||
2.70324627120000 0.10804109583300
|
||
0.82682940260000 -0.08528435227400
|
||
0.32417836120000 -0.20215842675200
|
||
0.03232167870000 0.96963171944900
|
||
3 2 2 7 1
|
||
36.31973552210000 0.01563188202200
|
||
15.96536252860000 -0.09215094299300
|
||
7.54710980130000 0.24544524738800
|
||
3.81519284570000 0.74935106449000
|
||
1.69695820100000 0.60045897910900
|
||
0.64296259660000 0.09376436678700
|
||
0.16858304030000 -0.01227674961200
|
||
3 2 2 7 1
|
||
14.77441856970000 0.01841417556600
|
||
8.46373443750000 -0.04453615074400
|
||
4.06727313720000 -0.20255495983900
|
||
2.00167222060000 -0.07630226981900
|
||
0.49582439350000 0.52734915380100
|
||
0.15770752440000 0.77817787843000
|
||
0.04155537820000 0.25916975284300
|
||
4 3 3 7 1
|
||
33.24542261690000 0.05894218938300
|
||
11.56474905560000 0.25754208233500
|
||
4.44332269370000 0.50426234382000
|
||
1.74988186310000 0.57085647907500
|
||
0.65204817050000 0.50153554930800
|
||
0.24131527790000 0.24916160806600
|
||
0.08154970490000 0.19084247138800
|
||
#
|
||
Ce qvSZP-GTH-q30 q-vSZP-GTH-q30 qvSZP-UZH-q30 q-vSZP-UZH-q30 qvSZP-q30 q-vSZP-q30
|
||
9
|
||
1 0 0 8 1
|
||
294.22416434799999 -0.00085949742500
|
||
137.92186294030000 0.00866149190600
|
||
70.82070716000000 -0.02978656771200
|
||
25.89399190500000 0.18898992590700
|
||
10.35136964010000 -0.67643321525100
|
||
3.67196333340000 0.55523578047500
|
||
1.88296597630000 0.44160538032000
|
||
0.59449083600000 0.04955632724300
|
||
1 0 0 8 1
|
||
52.72941416350000 0.01298541009600
|
||
33.74284083210000 -0.03816015413100
|
||
21.25902416500000 -0.04158173959300
|
||
9.66972013950000 0.36118752497500
|
||
3.49390238190000 -0.49448107216800
|
||
1.67294423770000 -0.37716427402200
|
||
0.57144541690000 0.62169953401600
|
||
0.25582296670000 0.30481958855700
|
||
1 0 0 7 1
|
||
7.62672985090000 -0.11990363311400
|
||
3.84197331140000 0.17595100258100
|
||
1.33754076380000 0.21481958923900
|
||
0.46387225750000 -0.49359922734400
|
||
0.28514680660000 -0.15818599294400
|
||
0.04938232630000 0.77412658113100
|
||
0.01663950570000 0.20144959251500
|
||
2 1 1 8 1
|
||
329.18466379559999 0.00017401306200
|
||
42.70683210110000 -0.00596243981000
|
||
30.89299150290000 0.04587320464800
|
||
11.36510948350000 -0.38121974739700
|
||
4.89506463520000 0.55849447617900
|
||
2.33152919530000 0.72104678144400
|
||
1.01381665110000 0.14331818157600
|
||
0.50938084240000 -0.01292014696500
|
||
2 1 1 7 1
|
||
35.84485702060000 -0.01019111628400
|
||
10.79988309120000 0.17600487445600
|
||
5.23738354180000 -0.29025775712000
|
||
2.38655209350000 -0.42529314963800
|
||
0.99862013410000 0.18717061455600
|
||
0.46996452170000 0.74257334559400
|
||
0.19017746680000 0.34255887680800
|
||
2 1 1 4 1
|
||
2.70324627120000 0.10804109583300
|
||
0.82682940260000 -0.08528435227400
|
||
0.32417836120000 -0.20215842675200
|
||
0.03232167870000 0.96963171944900
|
||
3 2 2 7 1
|
||
36.31973552210000 0.01563188202200
|
||
15.96536252860000 -0.09215094299300
|
||
7.54710980130000 0.24544524738800
|
||
3.81519284570000 0.74935106449000
|
||
1.69695820100000 0.60045897910900
|
||
0.64296259660000 0.09376436678700
|
||
0.16858304030000 -0.01227674961200
|
||
3 2 2 7 1
|
||
14.77441856970000 0.01841417556600
|
||
8.46373443750000 -0.04453615074400
|
||
4.06727313720000 -0.20255495983900
|
||
2.00167222060000 -0.07630226981900
|
||
0.49582439350000 0.52734915380100
|
||
0.15770752440000 0.77817787843000
|
||
0.04155537820000 0.25916975284300
|
||
4 3 3 7 1
|
||
33.24542261690000 0.05894218938300
|
||
11.56474905560000 0.25754208233500
|
||
4.44332269370000 0.50426234382000
|
||
1.74988186310000 0.57085647907500
|
||
0.65204817050000 0.50153554930800
|
||
0.24131527790000 0.24916160806600
|
||
0.08154970490000 0.19084247138800
|
||
#
|
||
Pr qvSZP-GTH-q13 q-vSZP-GTH-q13 qvSZP-UZH-q13 q-vSZP-UZH-q13 qvSZP-q13 q-vSZP-q13
|
||
9
|
||
1 0 0 8 1
|
||
278.42664237499997 -0.00081095181100
|
||
131.20601815760000 0.01218254768600
|
||
71.01709490899999 -0.03792020475000
|
||
26.83922615740000 0.21069531096900
|
||
11.23414330840000 -0.67716875965900
|
||
3.71459521550000 0.56555139606200
|
||
1.97804073880000 0.41614532256200
|
||
0.90185420280000 0.04937237852700
|
||
1 0 0 8 1
|
||
54.55200655510000 0.01470131809400
|
||
36.45569837690000 -0.03294122550500
|
||
22.76542302450000 -0.04851071530400
|
||
10.06436018600000 0.36664536311400
|
||
3.92982644110000 -0.50386409990200
|
||
1.60811247270000 -0.35413892807300
|
||
0.59630544470000 0.62247936717600
|
||
0.24940175520000 0.30845204004700
|
||
1 0 0 7 1
|
||
6.81526300440000 -0.16700027583900
|
||
3.61767885710000 0.22315695349500
|
||
1.82597152750000 0.25272603908200
|
||
0.62521111360000 -0.46775237712300
|
||
0.31116095090000 -0.18755345892200
|
||
0.04971513450000 0.75603456383800
|
||
0.01165590970000 0.18134106862700
|
||
2 1 1 8 1
|
||
344.17892579639999 0.00019115127700
|
||
45.91778132750000 -0.00662440538300
|
||
33.62467177530000 0.04525792654800
|
||
11.97181571340000 -0.35168251072600
|
||
4.71144446580000 0.63117478827200
|
||
2.30941630390000 0.67539084683700
|
||
0.97283904040000 0.13948941296600
|
||
0.66695796050000 -0.01534623007600
|
||
2 1 1 7 1
|
||
37.04213879500000 -0.01030063241900
|
||
10.94073272450000 0.18626580771800
|
||
5.57946369190000 -0.31211272596600
|
||
2.46772101720000 -0.41717518108600
|
||
0.99926888980000 0.18282650002900
|
||
0.49943900920000 0.72692582662800
|
||
0.20088404970000 0.36318421481600
|
||
2 1 1 4 1
|
||
3.61326211710000 0.09503506301900
|
||
1.08457840070000 -0.07326748713300
|
||
0.20672848220000 -0.30183150769200
|
||
0.04409682780000 0.94577901916400
|
||
3 2 2 7 1
|
||
44.55332141080000 0.01347051302300
|
||
14.60091655990000 -0.08551564624600
|
||
7.94603865280000 0.27993019078200
|
||
3.91346570420000 0.76838335481600
|
||
1.75300894320000 0.56148346264400
|
||
0.76996870240000 0.09131917585100
|
||
0.19158376370000 -0.01135152658400
|
||
3 2 2 6 1
|
||
11.52863722500000 -0.01583651048100
|
||
4.53242253170000 -0.22820214164700
|
||
1.81278491300000 -0.08265275948300
|
||
0.53387768530000 0.55002842998700
|
||
0.17747792330000 0.74715874003200
|
||
0.05342401700000 0.28295591924100
|
||
4 3 3 7 1
|
||
38.38511868250000 0.05236438204500
|
||
13.79510619250000 0.23976366948300
|
||
5.16050077590000 0.53816356064200
|
||
1.92089671280000 0.61258581429700
|
||
0.69470165220000 0.47555970540600
|
||
0.22496877430000 0.19527390135800
|
||
0.08152357270000 0.10296128617100
|
||
#
|
||
Nd qvSZP-GTH-q14 q-vSZP-GTH-q14 qvSZP-UZH-q14 q-vSZP-UZH-q14 qvSZP-q14 q-vSZP-q14
|
||
9
|
||
1 0 0 8 1
|
||
262.05214197210000 -0.00092789488000
|
||
133.96206541170000 0.00968728663300
|
||
60.41116058660000 -0.04654608974200
|
||
27.90970506240000 0.23766257248100
|
||
12.09703768940000 -0.67123566766000
|
||
3.74513054840000 0.57626131282200
|
||
2.00259916500000 0.39428239974400
|
||
0.63045441360000 0.05623367067400
|
||
1 0 0 8 1
|
||
57.48962177410000 0.01276607446600
|
||
33.95815403130000 -0.03951221821200
|
||
24.81186468920000 -0.04608272161200
|
||
10.90935365850000 0.37265272380000
|
||
3.91885903910000 -0.48394223962200
|
||
2.06203621350000 -0.36826838587800
|
||
0.57850526280000 0.62944119227000
|
||
0.27924598620000 0.30209970591700
|
||
1 0 0 7 1
|
||
7.63090279150000 -0.12820127486700
|
||
3.81665995700000 0.18569191944300
|
||
1.84625681120000 0.17329404998000
|
||
0.48654471100000 -0.47856106787400
|
||
0.26502004040000 -0.15641471765500
|
||
0.05539449160000 0.78655551481400
|
||
0.02079987520000 0.21655548700000
|
||
2 1 1 8 1
|
||
420.70349892230001 0.00016969144500
|
||
42.50859134090000 -0.00714644358900
|
||
35.35156381090000 0.04535489194200
|
||
12.37539374440000 -0.34023564428300
|
||
5.08234710500000 0.59384399405300
|
||
2.47202124190000 0.71472298369300
|
||
1.03462280200000 0.13569204699800
|
||
0.58358315790000 -0.01547822259500
|
||
2 1 1 7 1
|
||
41.94919546460000 -0.00976131280600
|
||
11.14546758040000 0.19040873451200
|
||
6.47436794650000 -0.27281842594900
|
||
2.77185027200000 -0.43278763451100
|
||
1.06309857390000 0.20072423712400
|
||
0.50253812060000 0.73326551525300
|
||
0.21440374500000 0.35205917860900
|
||
2 1 1 4 1
|
||
2.65969273260000 0.12433474340500
|
||
1.23012820560000 -0.12402162489000
|
||
0.18659178830000 -0.27433563429200
|
||
0.04224265980000 0.94546256821700
|
||
3 2 2 7 1
|
||
49.19257892560000 0.01539485394800
|
||
13.77487097880000 -0.07995986495700
|
||
8.63626187480000 0.27235673754000
|
||
4.20668929070000 0.75727037412100
|
||
1.87860366640000 0.57971814652500
|
||
0.77262119170000 0.09731357615800
|
||
0.18889248490000 -0.01377479390800
|
||
3 2 2 6 1
|
||
9.94850763550000 -0.01892195822000
|
||
4.84900005710000 -0.20653928695400
|
||
2.11383544220000 -0.08221236136100
|
||
0.55011221460000 0.55084188972800
|
||
0.16501678600000 0.73560417220700
|
||
0.05967521950000 0.32509125554800
|
||
4 3 3 7 1
|
||
38.69660725950000 0.06390881185500
|
||
14.02985656470000 0.26486560731800
|
||
5.46816797220000 0.54038134030600
|
||
2.09661463290000 0.62389379481000
|
||
0.77525010740000 0.45502907338300
|
||
0.27503907210000 0.18411528666900
|
||
0.09138636650000 0.05963654302600
|
||
#
|
||
Pm qvSZP-GTH-q15 q-vSZP-GTH-q15 qvSZP-UZH-q15 q-vSZP-UZH-q15 qvSZP-q15 q-vSZP-q15
|
||
9
|
||
1 0 0 8 1
|
||
326.24417803569997 -0.00077985945500
|
||
152.09681436090000 0.00917810202000
|
||
64.06425303310000 -0.04568170763600
|
||
29.35288150480000 0.23568257596000
|
||
12.82419241590000 -0.65229251002400
|
||
3.67551035090000 0.65047025284800
|
||
1.93117909520000 0.30199702957000
|
||
0.88566410020000 0.04982755158000
|
||
1 0 0 8 1
|
||
50.93796697150000 0.01759986827600
|
||
35.83362931830000 -0.04024468018500
|
||
25.30503892070000 -0.05353463406200
|
||
11.45843870660000 0.37262662212700
|
||
4.11794746670000 -0.49256883133500
|
||
2.06640310710000 -0.35754915112400
|
||
0.60271517990000 0.62947954363300
|
||
0.30037022230000 0.29940626056800
|
||
1 0 0 7 1
|
||
8.37331479500000 -0.12760889318000
|
||
3.97841055490000 0.20360647951200
|
||
1.83641871670000 0.17419520513200
|
||
0.54664301050000 -0.49239450935200
|
||
0.29166814840000 -0.14393528250800
|
||
0.06008094860000 0.78025830974500
|
||
0.01628897930000 0.19985908554700
|
||
2 1 1 8 1
|
||
494.49207754050002 0.00038943733100
|
||
38.68152410700000 -0.00606191279300
|
||
38.31952311760000 0.03902063226400
|
||
12.43774075990000 -0.33813461630500
|
||
5.24327912610000 0.64882093395400
|
||
2.48807088860000 0.66850664758100
|
||
1.05249103680000 0.12641696998100
|
||
0.72396505010000 -0.01595244714700
|
||
2 1 1 7 1
|
||
41.76485336870000 -0.01223761811300
|
||
11.90400820680000 0.18773537614200
|
||
6.56900394380000 -0.28059486584100
|
||
2.94239425980000 -0.44267786507600
|
||
0.99112479940000 0.20237040329400
|
||
0.52047357570000 0.73198249054200
|
||
0.20450429340000 0.33638720500800
|
||
2 1 1 4 1
|
||
3.40681051530000 0.09130004030700
|
||
1.01739932230000 -0.07998342420000
|
||
0.23543231140000 -0.27026636856700
|
||
0.04383891710000 0.95510368259900
|
||
3 2 2 7 1
|
||
51.92580402200000 0.02067415468000
|
||
10.81077234130000 -0.08730617665100
|
||
8.71976536820000 0.31994735294100
|
||
4.33296492490000 0.74310960196800
|
||
1.92821712690000 0.57393176516600
|
||
0.76404144800000 0.08870771001400
|
||
0.22562290660000 -0.01026122673500
|
||
3 2 2 7 1
|
||
11.04105520200000 -0.03354089314000
|
||
8.19520630800000 0.02513834573800
|
||
5.15268059550000 -0.21176585678400
|
||
1.67317432590000 -0.08254658009700
|
||
0.54687651620000 0.50331256732000
|
||
0.19022467250000 0.78017428624100
|
||
0.04634675610000 0.29084170736400
|
||
4 3 3 7 1
|
||
40.99240076530000 0.06814464372000
|
||
14.68483837480000 0.28583404436400
|
||
5.65413006060000 0.55478738893200
|
||
2.21212257910000 0.60649053238400
|
||
0.84010584780000 0.44618088291600
|
||
0.31233768710000 0.18207415680400
|
||
0.08528915690000 0.07620377267500
|
||
#
|
||
Sm qvSZP-GTH-q16 q-vSZP-GTH-q16 qvSZP-UZH-q16 q-vSZP-UZH-q16 qvSZP-q16 q-vSZP-q16
|
||
9
|
||
1 0 0 8 1
|
||
358.70333625759997 -0.00084933730000
|
||
163.37706015670000 0.01021643113900
|
||
71.36350322750000 -0.03394436494700
|
||
27.82109186390000 0.25454525257800
|
||
13.87451691220000 -0.63917551535900
|
||
3.48280434700000 0.69877387380600
|
||
1.88935719810000 0.18370125094700
|
||
0.79441530910000 0.05807737849000
|
||
1 0 0 8 1
|
||
42.69614185050000 0.01461777089500
|
||
33.78834017390000 -0.02922469870000
|
||
27.79810160700000 -0.05890406453200
|
||
12.27590369210000 0.33984336721100
|
||
4.02889662800000 -0.47773150343300
|
||
2.17661818340000 -0.34635153956200
|
||
0.60806065700000 0.69311643968800
|
||
0.34058581720000 0.22665360665500
|
||
1 0 0 7 1
|
||
9.96936757440000 -0.07346400206400
|
||
3.18450901940000 0.14455739014700
|
||
2.57565562420000 0.11536136259200
|
||
0.41838873640000 -0.51612764593500
|
||
0.52671287920000 -0.10255142002700
|
||
0.07814472120000 0.82259973193200
|
||
0.02189120750000 0.08260204448000
|
||
2 1 1 7 1
|
||
495.46112852850001 0.00022669270900
|
||
43.77700752650000 0.03163038030600
|
||
13.17083557750000 -0.28799087896800
|
||
4.84597810450000 0.78569698309100
|
||
2.28750861410000 0.53748700150000
|
||
1.06993133450000 0.09891676235700
|
||
0.46019083200000 -0.00801057975500
|
||
2 1 1 7 1
|
||
52.11302837000000 -0.01145210290100
|
||
12.72042781690000 0.14511178151300
|
||
5.74832805150000 -0.36084105025700
|
||
2.94088612070000 -0.41974068965500
|
||
1.20026944640000 0.17647425940600
|
||
0.64805366710000 0.73037441443700
|
||
0.32025859160000 0.32837929381400
|
||
2 1 1 4 1
|
||
3.90124941390000 0.29997210590100
|
||
1.06432965400000 -0.45942343678900
|
||
0.25721842160000 -0.20723035991600
|
||
0.14384222980000 0.80993976278500
|
||
3 2 2 6 1
|
||
52.79343465210000 0.02746521997800
|
||
9.34096656710000 0.20915954728900
|
||
4.69058792150000 0.76934175095800
|
||
2.04769836760000 0.59577461806800
|
||
0.81175918170000 0.09245938044900
|
||
0.35302868100000 -0.01072768073100
|
||
3 2 2 6 1
|
||
11.33169521820000 -0.05223142397600
|
||
5.26384122270000 -0.21412328269600
|
||
3.01888487450000 -0.07751989399000
|
||
0.61971130130000 0.54967784485800
|
||
0.21583381570000 0.79517088580200
|
||
0.05668893450000 0.10474394225400
|
||
4 3 3 7 1
|
||
45.50913861400000 0.06631589858100
|
||
16.34956673500000 0.29211156989400
|
||
6.29926332820000 0.57640086076200
|
||
2.46823285500000 0.61579912334400
|
||
0.96197664330000 0.42390389676100
|
||
0.35783517340000 0.13586807993500
|
||
0.05361952820000 0.02592047254800
|
||
#
|
||
Eu qvSZP-GTH-q17 q-vSZP-GTH-q17 qvSZP-UZH-q17 q-vSZP-UZH-q17 qvSZP-q17 q-vSZP-q17
|
||
9
|
||
1 0 0 8 1
|
||
311.08902970309998 -0.00091669714700
|
||
201.26991345650001 0.01041598946900
|
||
70.86347563840000 -0.04272111526700
|
||
31.31169762660000 0.23917881011300
|
||
13.84299636540000 -0.66713185294500
|
||
4.24893481660000 0.56958976743600
|
||
2.18937850760000 0.40980292228100
|
||
0.56521071480000 0.05850831087900
|
||
1 0 0 8 1
|
||
60.92564074330000 0.01738840400200
|
||
47.67343624040000 -0.03698122953900
|
||
18.47042176140000 -0.03985020452200
|
||
11.23393735280000 0.33919003553200
|
||
5.12380050050000 -0.42080477176000
|
||
2.06426813840000 -0.38624463597700
|
||
0.68021896160000 0.67819769012600
|
||
0.30050135460000 0.30899584368300
|
||
1 0 0 7 1
|
||
9.37514381820000 -0.13669347525400
|
||
4.64525276760000 0.18922654532500
|
||
2.18631171420000 0.20860287767800
|
||
0.61427490700000 -0.50126534984700
|
||
0.33213650300000 -0.11246605331500
|
||
0.05622821210000 0.75820002756100
|
||
0.01575223770000 0.25141639145900
|
||
2 1 1 7 1
|
||
347.57431542059999 0.00339051061300
|
||
53.85187609960000 0.02702368620100
|
||
12.87142675270000 -0.27887504038100
|
||
5.23767044610000 0.74240951339400
|
||
2.40192100070000 0.60247006211400
|
||
0.92001493430000 0.08416113082700
|
||
0.86940881160000 -0.01617959859600
|
||
2 1 1 7 1
|
||
48.03845334680000 -0.01049731129800
|
||
12.39420933360000 0.17838513242100
|
||
8.58847321570000 -0.23645452269500
|
||
3.37523006480000 -0.35530953158900
|
||
1.20486729710000 0.20268033968300
|
||
0.58817432880000 0.75966738949200
|
||
0.25044938320000 0.40955962165900
|
||
2 1 1 4 1
|
||
2.14846604880000 0.08579591973900
|
||
0.87720740680000 -0.08892199795000
|
||
0.21943291340000 -0.30559902060300
|
||
0.05196057820000 0.94410866802700
|
||
3 2 2 6 1
|
||
54.81225547310000 0.03051893571200
|
||
10.63073890770000 0.18361815840200
|
||
5.05065784610000 0.77066111559400
|
||
2.19212684450000 0.60045065610200
|
||
0.92412756620000 0.10409592776500
|
||
0.26509027660000 -0.00758015751600
|
||
3 2 2 6 1
|
||
13.44740166990000 -0.04166167654800
|
||
4.91551465900000 -0.19733876431300
|
||
0.95262275160000 -0.08979083168100
|
||
0.56838942500000 0.59265953959100
|
||
0.17047004550000 0.74273407833000
|
||
0.04193483640000 0.21990925940500
|
||
4 3 3 7 1
|
||
46.26477396510000 0.06766086502500
|
||
16.72407091270000 0.29310840899800
|
||
6.53165813380000 0.54968309216100
|
||
2.58358778940000 0.60513675079700
|
||
0.96673856130000 0.45712348865400
|
||
0.32340774220000 0.17014297784800
|
||
0.05777719110000 0.05706980073300
|
||
#
|
||
Gd qvSZP-GTH-q18 q-vSZP-GTH-q18 qvSZP-UZH-q18 q-vSZP-UZH-q18 qvSZP-q18 q-vSZP-q18
|
||
9
|
||
1 0 0 8 1
|
||
319.40357547330001 -0.00053916583600
|
||
194.28600532909999 0.00871341762400
|
||
82.08783478719999 -0.02439536260000
|
||
27.61931123770000 0.29888502843100
|
||
15.57052382720000 -0.67961257396000
|
||
4.01151250760000 0.62145706451000
|
||
2.03843781530000 0.24735531152300
|
||
0.90420707770000 0.02701125441400
|
||
1 0 0 8 1
|
||
43.89098052060000 0.01930791814100
|
||
38.30173021940000 -0.04209008808400
|
||
24.66548779050000 -0.06030245918400
|
||
12.94358501730000 0.36788931020000
|
||
4.76408363910000 -0.47343636639000
|
||
2.22076486690000 -0.36564312484500
|
||
0.69181825270000 0.63715415576600
|
||
0.32661001340000 0.30834135574500
|
||
1 0 0 7 1
|
||
9.33544512100000 -0.11548298577200
|
||
4.40822799660000 0.18079056842100
|
||
1.95580222990000 0.19600310840200
|
||
0.64197047070000 -0.45741815758800
|
||
0.39096322990000 -0.13897178579900
|
||
0.05072367090000 0.80673522951000
|
||
0.01675016200000 0.19024976529100
|
||
2 1 1 7 1
|
||
349.36196179439997 0.00384496018600
|
||
59.59704939230000 0.02341351577000
|
||
11.42281785320000 -0.37881420988400
|
||
6.60466928630000 0.64798554250000
|
||
2.81919374190000 0.65151480164000
|
||
1.14467179040000 0.10696822943300
|
||
1.02308238480000 -0.01173949734200
|
||
2 1 1 7 1
|
||
69.28542757810000 -0.00826953269000
|
||
11.93831691910000 0.17464650148900
|
||
8.75568564290000 -0.24156813932200
|
||
3.52333233670000 -0.30971464104800
|
||
1.17329587770000 0.22650062745500
|
||
0.59004609350000 0.78307478420800
|
||
0.23170282600000 0.38812786247900
|
||
2 1 1 4 1
|
||
2.83305206280000 0.07383040008200
|
||
1.08608438530000 -0.08113882449600
|
||
0.19514186530000 -0.21748551697700
|
||
0.03565331560000 0.96987917447900
|
||
3 2 2 7 1
|
||
57.18579101040000 0.03586191033200
|
||
12.71765022720000 0.24884074909600
|
||
11.33119620310000 -0.11550659839800
|
||
5.59949341150000 0.74562972827500
|
||
2.33392736020000 0.59916839228900
|
||
0.93533454210000 0.09145016555000
|
||
0.19866581650000 -0.01099290307400
|
||
3 2 2 6 1
|
||
16.38997021270000 -0.03361253919000
|
||
5.14807537500000 -0.20275919582200
|
||
1.07664267750000 -0.08397832027700
|
||
0.63562835060000 0.56395890181400
|
||
0.17422101480000 0.76293592938600
|
||
0.04574070540000 0.22491258781800
|
||
4 3 3 7 1
|
||
50.24493770900000 0.06716321287000
|
||
18.39218428140000 0.28951673462400
|
||
7.23364737460000 0.55298110364800
|
||
2.87992158480000 0.60601907188400
|
||
1.11108278570000 0.44863508269100
|
||
0.38871704890000 0.18688530040800
|
||
0.08863701350000 0.04921781995600
|
||
#
|
||
Tb qvSZP-GTH-q19 q-vSZP-GTH-q19 qvSZP-UZH-q19 q-vSZP-UZH-q19 qvSZP-q19 q-vSZP-q19
|
||
9
|
||
1 0 0 8 1
|
||
256.10875602470003 -0.00035482125400
|
||
160.34412405059999 0.01257739973100
|
||
90.70019167820000 -0.02836415307300
|
||
27.78455529800000 0.29650104853700
|
||
15.78055980680000 -0.66104228010000
|
||
3.89400172250000 0.65747708658300
|
||
1.55719436160000 0.20375699125800
|
||
0.34534624430000 0.01882443113700
|
||
1 0 0 8 1
|
||
62.06187854740000 0.01819640492500
|
||
43.39382028060000 -0.03476777451300
|
||
29.47032430630000 -0.05979338656800
|
||
14.00522495490000 0.31341019634100
|
||
4.31589381920000 -0.46431160553700
|
||
2.35957934600000 -0.29942033710400
|
||
0.62135151890000 0.72888236374000
|
||
0.31952857580000 0.24525820470900
|
||
1 0 0 7 1
|
||
8.76548534130000 -0.09924106848700
|
||
3.77878561540000 0.17455220715200
|
||
2.28427168140000 0.12312329199100
|
||
0.53268789580000 -0.45436118086900
|
||
0.33868536030000 -0.10632370519000
|
||
0.05456877430000 0.83476462770900
|
||
0.01371343360000 0.17303928927700
|
||
2 1 1 7 1
|
||
306.16599408439998 0.00559197092000
|
||
53.78193333990000 0.03475840236100
|
||
39.29196156960000 -0.00527230110500
|
||
12.90494654680000 -0.29569577740300
|
||
6.04292588170000 0.73236578498000
|
||
2.52434010030000 0.60956245800500
|
||
0.66711486710000 0.05805824812500
|
||
2 1 1 7 1
|
||
91.97808772560001 -0.01059173576700
|
||
11.81509939790000 0.17642853410600
|
||
7.53774553490000 -0.33156435265200
|
||
3.45833615090000 -0.32394503276900
|
||
1.14927397620000 0.20257347625600
|
||
0.62400927280000 0.75908645595700
|
||
0.24846161760000 0.36964472454200
|
||
2 1 1 4 1
|
||
3.47316332410000 0.08299466075600
|
||
1.09803713620000 -0.08653826202200
|
||
0.22331087240000 -0.30694267815700
|
||
0.05614495340000 0.94414469644100
|
||
3 2 2 7 1
|
||
63.02051435010000 0.04090821950000
|
||
15.44582431290000 0.24117557149200
|
||
13.12943186690000 -0.11630116933300
|
||
6.07361620880000 0.72609983792800
|
||
2.46724460990000 0.62451401400700
|
||
0.90294070560000 0.09658406758800
|
||
0.22067192860000 -0.00822732413100
|
||
3 2 2 7 1
|
||
18.42573762050000 -0.04682712037500
|
||
7.85274788550000 0.01858412264700
|
||
5.64172340480000 -0.22458631984300
|
||
1.44154458160000 -0.06676497340500
|
||
0.69895224060000 0.51317955112900
|
||
0.19123586180000 0.78159076742800
|
||
0.04296416590000 0.26139605012800
|
||
4 3 3 7 1
|
||
50.89236752440000 0.07207505600000
|
||
18.48490320970000 0.31111400069200
|
||
7.13446262260000 0.57537641283500
|
||
2.74574064310000 0.60906976723900
|
||
1.01873312570000 0.41467678144100
|
||
0.35644678970000 0.14637697218500
|
||
0.07831362990000 0.05105111176000
|
||
#
|
||
Dy qvSZP-GTH-q20 q-vSZP-GTH-q20 qvSZP-UZH-q20 q-vSZP-UZH-q20 qvSZP-q20 q-vSZP-q20
|
||
9
|
||
1 0 0 8 1
|
||
378.62719176109999 -0.00019840902900
|
||
180.12070668929999 0.00970032406200
|
||
89.64564185739999 -0.02589435623500
|
||
29.04587461510000 0.31348555712500
|
||
16.99248149660000 -0.66633278291100
|
||
4.08298982760000 0.64420774407000
|
||
1.64392758290000 0.20419709187700
|
||
0.15448877510000 0.01620816777400
|
||
1 0 0 8 1
|
||
45.33062274170000 0.01929561365300
|
||
35.78446640390000 -0.05081094793600
|
||
30.38377336260000 -0.04830272388100
|
||
14.84640919950000 0.31307153751300
|
||
4.64251993880000 -0.43134007261500
|
||
2.62799245100000 -0.32325304686600
|
||
0.66606079870000 0.73142233389600
|
||
0.29345768240000 0.26678374211200
|
||
1 0 0 7 1
|
||
9.91306138060000 -0.10311810640800
|
||
4.64154891280000 0.16539448114000
|
||
2.41663918060000 0.12270703218200
|
||
0.54859679970000 -0.41410259226200
|
||
0.33655218300000 -0.15622541466400
|
||
0.05828709880000 0.86014792738900
|
||
0.01531316310000 0.10588914909100
|
||
2 1 1 8 1
|
||
312.54192394799998 0.00787779642200
|
||
61.83587962860000 0.03739041008200
|
||
55.72751620030000 -0.00402192090600
|
||
11.75695108340000 -0.35492158247000
|
||
6.97699913140000 0.68165767446100
|
||
2.90693948480000 0.63200410516200
|
||
0.99124575600000 0.08827575519300
|
||
0.66673630500000 -0.02598863132000
|
||
2 1 1 7 1
|
||
112.95610986130001 -0.00703459100900
|
||
11.41873620020000 0.18824430221200
|
||
9.64240533230000 -0.26540282323500
|
||
3.98211489950000 -0.20702253807100
|
||
1.39724885760000 0.21850246263400
|
||
0.67223057870000 0.78496236101600
|
||
0.26464934660000 0.43279137349900
|
||
2 1 1 4 1
|
||
4.04580139750000 0.07061906103100
|
||
0.92226517410000 -0.09838826303700
|
||
0.18734893410000 -0.26790920170300
|
||
0.05095510570000 0.95580194473500
|
||
3 2 2 7 1
|
||
72.87418823870000 0.03969409882500
|
||
19.31721743820000 0.22161012330400
|
||
16.79253945060000 -0.09268427715500
|
||
6.70889656810000 0.69385964554300
|
||
2.71438265150000 0.66680905953400
|
||
0.99925654000000 0.12068576263900
|
||
0.27406631050000 -0.00907599261800
|
||
3 2 2 6 1
|
||
28.77015357290000 -0.03583109537200
|
||
6.69236606660000 -0.21582397146700
|
||
2.50466394550000 -0.04644436629700
|
||
0.65990770840000 0.51013285840200
|
||
0.22462004490000 0.65851344003600
|
||
0.06233594010000 0.50606677707100
|
||
4 3 3 7 1
|
||
57.47116751120000 0.06314435442200
|
||
21.20814249070000 0.28820173253100
|
||
8.38321510020000 0.53736552173700
|
||
3.34033074450000 0.61062755892300
|
||
1.25937037040000 0.46384400213800
|
||
0.43540470880000 0.18315416594800
|
||
0.14355925110000 0.05126524532900
|
||
#
|
||
Ho qvSZP-GTH-q21 q-vSZP-GTH-q21 qvSZP-UZH-q21 q-vSZP-UZH-q21 qvSZP-q21 q-vSZP-q21
|
||
9
|
||
1 0 0 8 1
|
||
550.83266380320003 -0.00017072031900
|
||
146.90243805259999 0.01404718663300
|
||
96.18384173370001 -0.03257463401800
|
||
32.03510072250000 0.29178097641600
|
||
18.07120769110000 -0.64470370766200
|
||
4.21276469580000 0.68476275938100
|
||
1.73837587300000 0.16968403032800
|
||
0.11632687550000 0.01642634976800
|
||
1 0 0 8 1
|
||
69.63368638970000 0.00613412383000
|
||
37.96223197770000 -0.03799116598800
|
||
28.60056370840000 -0.03995613317500
|
||
15.96597371330000 0.26989275858900
|
||
5.02857052520000 -0.40834016435300
|
||
2.73082502980000 -0.26921074300300
|
||
0.69250933690000 0.79581385393600
|
||
0.29353098980000 0.22703445999600
|
||
1 0 0 7 1
|
||
10.12095798950000 -0.11930662667700
|
||
5.36110148630000 0.16816215140300
|
||
2.82211685510000 0.12745205500600
|
||
0.58638575480000 -0.44886516522200
|
||
0.28353960600000 -0.12402325341700
|
||
0.06326094090000 0.83654221524100
|
||
0.01862685620000 0.15677631046400
|
||
2 1 1 7 1
|
||
322.90418072649999 0.00719713605100
|
||
63.22352975620000 0.03102658706000
|
||
11.32998980660000 -0.50228645349600
|
||
8.80881338580000 0.65583564760000
|
||
3.34107782270000 0.55530666282500
|
||
1.06581280180000 0.08699914787100
|
||
0.64322669150000 -0.02528107179600
|
||
2 1 1 7 1
|
||
130.30332823129999 -0.00535804745800
|
||
11.73105012550000 0.15852007700600
|
||
10.49282172930000 -0.22711754827000
|
||
3.97070059920000 -0.17134125273400
|
||
1.78308506650000 0.25222708039700
|
||
0.68867875430000 0.81023467955600
|
||
0.28919665020000 0.41689775107600
|
||
2 1 1 4 1
|
||
3.74190416410000 0.09282668910300
|
||
1.01830658180000 -0.13750966454000
|
||
0.18263120990000 -0.29375055783500
|
||
0.06261300220000 0.94137394680300
|
||
3 2 2 7 1
|
||
92.07990154940001 0.03432412468500
|
||
26.13570555190000 0.23136032473700
|
||
25.18339676980000 -0.09337064707800
|
||
7.85090998050000 0.60475161810700
|
||
3.29350076960000 0.72502390713200
|
||
1.32351569940000 0.21236034455900
|
||
0.21475665310000 -0.00975066198100
|
||
3 2 2 6 1
|
||
29.92460072120000 -0.03852941939200
|
||
6.63780398660000 -0.19329084154700
|
||
1.41939650550000 -0.06028101297600
|
||
0.68846000640000 0.50028442333400
|
||
0.19042441320000 0.75851373147400
|
||
0.04931142800000 0.36317041292400
|
||
4 3 3 7 1
|
||
62.58696377120000 0.05678189906500
|
||
23.12370995150000 0.27760857973300
|
||
9.12769944040000 0.53160250955100
|
||
3.62430163440000 0.61009199630000
|
||
1.37818387950000 0.46863588483500
|
||
0.47702249590000 0.20646416789600
|
||
0.13105179790000 0.05146625211400
|
||
#
|
||
Er qvSZP-GTH-q22 q-vSZP-GTH-q22 qvSZP-UZH-q22 q-vSZP-UZH-q22 qvSZP-q22 q-vSZP-q22
|
||
9
|
||
1 0 0 8 1
|
||
340.26501206199998 -0.00034131005000
|
||
174.55341066500000 0.00808045031200
|
||
87.29612066480000 -0.03143380438700
|
||
33.43735460070000 0.31414269501500
|
||
19.27211792000000 -0.65154237123400
|
||
4.38071257180000 0.66952199363200
|
||
1.77653830100000 0.16503532778800
|
||
0.14217449110000 0.01603284296600
|
||
1 0 0 8 1
|
||
51.78365442970000 0.01430192985200
|
||
39.20454366140000 -0.04014169601000
|
||
33.48363365840000 -0.04447283221900
|
||
16.67562061900000 0.27236153144500
|
||
5.32443939480000 -0.40461009872600
|
||
2.64330111990000 -0.30481767836600
|
||
0.75840173410000 0.77671762159600
|
||
0.31841095100000 0.24922289159000
|
||
1 0 0 7 1
|
||
11.70490123160000 -0.09612768097400
|
||
4.84912776340000 0.17795495319000
|
||
2.72687847860000 0.11376663888300
|
||
0.63694202600000 -0.44220547091400
|
||
0.44511893980000 -0.11671184279700
|
||
0.06117961720000 0.84545333824600
|
||
0.01644935220000 0.14896300063000
|
||
2 1 1 8 1
|
||
345.95168489219998 0.00841948787700
|
||
83.37231726150000 -0.00416516847500
|
||
72.56649253170001 0.03916486648200
|
||
11.37769945810000 -0.42908763119300
|
||
7.96620170690000 0.71025133264600
|
||
3.20325777810000 0.54842855333700
|
||
1.11493338750000 0.07702026173700
|
||
0.62316257530000 -0.05566621261600
|
||
2 1 1 7 1
|
||
139.22425613429999 -0.00509741952700
|
||
11.96238662880000 0.14069811084500
|
||
10.50100164310000 -0.22185902614000
|
||
3.88096315820000 -0.12994357285700
|
||
1.80692212910000 0.23758449722800
|
||
0.71846956130000 0.84136561475700
|
||
0.26720765170000 0.38694806795400
|
||
2 1 1 4 1
|
||
2.55409885960000 0.13094970152600
|
||
1.10214631580000 -0.18278135867100
|
||
0.21118505820000 -0.24388206672300
|
||
0.05717941370000 0.94337939776300
|
||
3 2 2 7 1
|
||
104.13930474830001 0.03731354590800
|
||
28.40080781850000 0.30567431744800
|
||
26.62040399860000 -0.14317471252800
|
||
8.90701157440000 0.52707123170900
|
||
3.63477650770000 0.73886192262500
|
||
1.46091365490000 0.24639712503000
|
||
0.17712062960000 -0.01547079227900
|
||
3 2 2 6 1
|
||
39.16346384040000 -0.03625832236700
|
||
8.49478104890000 -0.15686459340700
|
||
3.31648974330000 -0.07092971241300
|
||
0.67188316160000 0.51460787915800
|
||
0.18211917830000 0.75223363563600
|
||
0.04414262480000 0.37198265741500
|
||
4 3 3 7 1
|
||
63.34299965240000 0.05593667907500
|
||
23.50073811720000 0.28011983581300
|
||
9.43214132030000 0.53994485780800
|
||
3.74048862510000 0.61243551372000
|
||
1.45044319700000 0.44549358995700
|
||
0.51963056010000 0.22439609602300
|
||
0.14320446080000 0.05448037238700
|
||
#
|
||
Tm qvSZP-GTH-q23 q-vSZP-GTH-q23 qvSZP-UZH-q23 q-vSZP-UZH-q23 qvSZP-q23 q-vSZP-q23
|
||
9
|
||
1 0 0 8 1
|
||
312.54607763780001 -0.00043457542300
|
||
67.42399965600001 -0.02502066532100
|
||
47.63972041230000 0.01479139067600
|
||
33.26737216560000 0.29167289072700
|
||
19.18146246100000 -0.67374680110000
|
||
4.87586834520000 0.63634370816200
|
||
2.22786268670000 0.23446664769500
|
||
0.36111817550000 0.01546742503500
|
||
1 0 0 8 1
|
||
38.13982409200000 -0.04583835345700
|
||
26.62391347140000 0.02220368976700
|
||
18.44334414590000 -0.06325426935800
|
||
15.70461625880000 0.29329341538700
|
||
5.91708800700000 -0.36911624646200
|
||
2.83273891170000 -0.31959497900100
|
||
0.77904828160000 0.77597981833900
|
||
0.30672967560000 0.25855614271900
|
||
1 0 0 7 1
|
||
10.99349774410000 -0.10126309797700
|
||
4.38003244750000 0.23143891609400
|
||
1.81490110300000 0.16208358225700
|
||
0.86318189420000 -0.45020848911300
|
||
0.37613046790000 -0.18142073128800
|
||
0.05742036550000 0.80098079144700
|
||
0.01791147630000 0.18094013316700
|
||
2 1 1 8 1
|
||
456.93422583680001 0.00058278772600
|
||
92.13711771990000 -0.00368710164400
|
||
84.60860411290000 0.02227859521000
|
||
10.01054061880000 -0.36020534685900
|
||
7.84381013290000 0.48713801025600
|
||
2.34069960410000 0.40499833925200
|
||
0.57801893140000 0.68427529974900
|
||
0.51089337630000 -0.01349282218800
|
||
2 1 1 7 1
|
||
392.18765170939997 -0.00506577276500
|
||
12.12215196400000 -0.21401317996800
|
||
11.48589051390000 0.22890135939700
|
||
8.85401946680000 -0.11743050150200
|
||
1.81786575600000 0.38267911586900
|
||
0.62406166320000 0.69436423986500
|
||
0.49448895350000 0.50931516608500
|
||
2 1 1 4 1
|
||
3.42481174230000 0.07683540270600
|
||
1.06807240400000 -0.07772233506600
|
||
0.29865939430000 -0.28671659749900
|
||
0.07146622660000 0.95176107939000
|
||
3 2 2 6 1
|
||
114.56732424610000 0.03717775899800
|
||
33.28008456020000 0.17159591465600
|
||
10.04546649570000 0.49397146807500
|
||
4.07905638430000 0.79366626994800
|
||
1.61105743240000 0.30824697863600
|
||
0.16482385190000 -0.01557231982400
|
||
3 2 2 6 1
|
||
34.17016603750000 -0.04319230538700
|
||
7.19424035400000 -0.17951351283800
|
||
0.99936882150000 -0.05648228311300
|
||
0.70832664940000 0.45998608511600
|
||
0.21558724620000 0.72278669598500
|
||
0.05749718600000 0.47823766974700
|
||
4 3 3 7 1
|
||
64.16513691780000 0.06268436134000
|
||
23.80303202580000 0.29776385990700
|
||
9.48856877920000 0.54268146365300
|
||
3.77366759120000 0.60619190219800
|
||
1.41185158850000 0.45479932002000
|
||
0.47683392570000 0.18953372047700
|
||
0.13706811460000 0.05167309363200
|
||
#
|
||
Yb qvSZP-GTH-q24 q-vSZP-GTH-q24 qvSZP-UZH-q24 q-vSZP-UZH-q24 qvSZP-q24 q-vSZP-q24
|
||
9
|
||
1 0 0 8 1
|
||
251.42951641089999 -0.00052465721000
|
||
158.48810937530001 0.01224227082900
|
||
92.78472408860000 -0.04080370846700
|
||
37.56847424930000 0.29165507189600
|
||
20.57362532670000 -0.61815051582100
|
||
4.46703445870000 0.71457247955200
|
||
1.22775668270000 0.14183860677300
|
||
0.12716492560000 0.01673764732800
|
||
1 0 0 8 1
|
||
58.52589272890000 0.01578026548500
|
||
45.03852478300000 -0.05317496101000
|
||
20.82985180620000 -0.03753148792600
|
||
16.46411632270000 0.28161215681800
|
||
6.00165710540000 -0.38747959131000
|
||
2.95487068660000 -0.26933185813000
|
||
0.73885057960000 0.81353788106300
|
||
0.27217017340000 0.17800398837800
|
||
1 0 0 7 1
|
||
10.89555629180000 -0.14566816809800
|
||
5.69155314740000 0.23844204643000
|
||
2.42359458040000 0.13670884242900
|
||
0.74137499840000 -0.45692421861400
|
||
0.40206832550000 -0.14773657258700
|
||
0.06867231580000 0.78945947182800
|
||
0.01982636410000 0.22222685167100
|
||
2 1 1 7 1
|
||
383.92813413689998 0.00615307503100
|
||
82.48411458200000 0.02480003201700
|
||
10.01066103200000 -0.57859804131500
|
||
8.65635989360000 0.76035340670300
|
||
3.16725672430000 0.28636183023800
|
||
0.82315308800000 0.06108173511600
|
||
0.74539142750000 -0.02645799311700
|
||
2 1 1 7 1
|
||
31.97149536420000 -0.00589471741200
|
||
13.65423251590000 0.15737061206900
|
||
12.55082285520000 -0.22270259363800
|
||
3.64372292550000 -0.07638925769100
|
||
2.38512449090000 0.27474238338400
|
||
0.81200504820000 0.81769368092400
|
||
0.30604106280000 0.41912008518900
|
||
2 1 1 4 1
|
||
3.22044353250000 0.06083291619200
|
||
0.96201254880000 -0.07911314875200
|
||
0.21767734440000 -0.27877056313400
|
||
0.05567192030000 0.95515833197000
|
||
3 2 2 7 1
|
||
113.00644488070000 0.04644534060800
|
||
32.35711954370000 0.20998531817700
|
||
8.16571947610000 -0.07875347731100
|
||
9.61868855460000 0.58164602886000
|
||
3.80466491820000 0.74299364060800
|
||
1.42905416690000 0.23901793518100
|
||
0.30797883210000 -0.00810309116700
|
||
3 2 2 6 1
|
||
36.88446428020000 -0.05367015316900
|
||
7.89187357230000 -0.18474419164600
|
||
1.33136713980000 -0.05848340423400
|
||
0.69376692570000 0.53069784643200
|
||
0.19204210780000 0.67904400454100
|
||
0.05245935560000 0.46564774822800
|
||
4 3 3 7 1
|
||
65.10884196390001 0.06129654868800
|
||
23.98913869110000 0.30775017043200
|
||
9.64422234480000 0.55254166778900
|
||
3.82712857860000 0.59996136177800
|
||
1.43628620690000 0.44325312755900
|
||
0.48179607030000 0.19393422972000
|
||
0.12806185630000 0.04682750153600
|
||
#
|
||
Lu qvSZP-GTH-q25 q-vSZP-GTH-q25 qvSZP-UZH-q25 q-vSZP-UZH-q25 qvSZP-q25 q-vSZP-q25
|
||
9
|
||
1 0 0 8 1
|
||
195.93439907780001 -0.00049222365400
|
||
72.75686814520000 -0.03605265216700
|
||
52.78233452910000 0.02116901701900
|
||
37.43680736470000 0.31313286533900
|
||
22.18593477780000 -0.65050574674300
|
||
4.90887342450000 0.67569032251100
|
||
1.67976239530000 0.14180699371000
|
||
0.14556759220000 0.01937223286400
|
||
1 0 0 8 1
|
||
111.13409546379999 0.00480864611200
|
||
45.97929824070000 -0.05584800729400
|
||
25.82802104420000 -0.04431090964800
|
||
19.58664188480000 0.29264379133000
|
||
5.41829255830000 -0.50796722279500
|
||
2.29571611310000 -0.22406036270000
|
||
0.91347197870000 0.72176211966600
|
||
0.38511573950000 0.28298361919700
|
||
1 0 0 7 1
|
||
11.91196754030000 -0.11641666050200
|
||
5.74450699520000 0.22274202594200
|
||
1.82619103300000 0.17628739155800
|
||
0.93534641460000 -0.46697698050200
|
||
0.34839364870000 -0.18281932507000
|
||
0.07370072820000 0.79500604133300
|
||
0.01557484210000 0.14910028477700
|
||
2 1 1 8 1
|
||
377.74742860790002 0.01231423290800
|
||
81.67310408930000 0.04775891489600
|
||
16.10339731740000 -0.00406796380200
|
||
12.11251006260000 -0.36737249019600
|
||
8.18816505790000 0.72505798094100
|
||
3.33269692620000 0.57400323924500
|
||
1.02927011300000 0.08292902003900
|
||
0.82717869770000 -0.02285462926800
|
||
2 1 1 6 1
|
||
16.21268651330000 -0.00724962217800
|
||
11.20554730070000 -0.06287283812800
|
||
3.28184009770000 -0.09415359891800
|
||
2.43845518860000 0.31118645948800
|
||
0.85334744640000 0.82028871192500
|
||
0.32746724790000 0.46628206649400
|
||
2 1 1 4 1
|
||
3.22824519820000 0.06299199016100
|
||
1.29626693930000 -0.06966880005100
|
||
0.22607111550000 -0.25602928494700
|
||
0.04997983050000 0.96209525137800
|
||
3 2 2 7 1
|
||
135.05900042430000 0.04152762172600
|
||
39.29379839720000 0.20306481196800
|
||
12.44982205480000 0.50069967635100
|
||
10.74321597060000 -0.07835702379700
|
||
4.71238454240000 0.75831918281500
|
||
1.79120574970000 0.35369338823800
|
||
0.50687205830000 -0.00729066451600
|
||
3 2 2 6 1
|
||
37.71684228260000 -0.05900501765700
|
||
8.36369164190000 -0.15921904899500
|
||
2.04315275490000 -0.05002271651600
|
||
0.69254416760000 0.51468492790500
|
||
0.18717235020000 0.74336210771500
|
||
0.05196592540000 0.38881567864700
|
||
4 3 3 7 1
|
||
70.88244050839999 0.06032906830100
|
||
26.04706872420000 0.29948647261800
|
||
10.41600901700000 0.54828705051200
|
||
4.14979911970000 0.60303076868800
|
||
1.56996131860000 0.45026639729700
|
||
0.52727968990000 0.19800582466400
|
||
0.04639662970000 0.02138512000300
|
||
#
|
||
Hf qvSZP-GTH-q12 q-vSZP-GTH-q12 qvSZP-UZH-q12 q-vSZP-UZH-q12 qvSZP-q12 q-vSZP-q12
|
||
3
|
||
1 0 0 4 1
|
||
0.65567535200000 0.21071715289300
|
||
0.46559284030000 -0.55345483104800
|
||
0.11194228380000 0.57105533785500
|
||
0.03516645880000 0.56849083772200
|
||
2 1 1 3 1
|
||
0.35604922930000 -0.19767756815300
|
||
0.14376556810000 0.32937593824000
|
||
0.05490540730000 0.92327410358900
|
||
3 2 2 5 1
|
||
6.55515995730000 -0.01483830898400
|
||
0.98888744880000 0.37289063263300
|
||
0.39876526420000 0.64633394349200
|
||
0.16334442200000 0.50249966321500
|
||
0.06243936380000 0.43643891054700
|
||
#
|
||
Ta qvSZP-GTH-q5 q-vSZP-GTH-q5 qvSZP-UZH-q5 q-vSZP-UZH-q5 qvSZP-q5 q-vSZP-q5
|
||
3
|
||
1 0 0 5 1
|
||
0.66073582200000 0.20368163846700
|
||
0.44029495130000 -0.72991494572600
|
||
0.25777292080000 0.43102024890100
|
||
0.09641947140000 0.31097898445700
|
||
0.03929736320000 0.37848590254000
|
||
2 1 1 3 1
|
||
0.37414850440000 -0.22340185610300
|
||
0.15390673610000 0.40557317065400
|
||
0.06394804930000 0.88634192834100
|
||
3 2 2 5 1
|
||
6.08166686910000 -0.02218406313400
|
||
1.07277260600000 0.39847195773700
|
||
0.43994629630000 0.65392477984600
|
||
0.18009868020000 0.51507781527900
|
||
0.06982970150000 0.38445440919600
|
||
#
|
||
Ta qvSZP-GTH-q13 q-vSZP-GTH-q13 qvSZP-UZH-q13 q-vSZP-UZH-q13 qvSZP-q13 q-vSZP-q13
|
||
3
|
||
1 0 0 5 1
|
||
0.66073582200000 0.20368163846700
|
||
0.44029495130000 -0.72991494572600
|
||
0.25777292080000 0.43102024890100
|
||
0.09641947140000 0.31097898445700
|
||
0.03929736320000 0.37848590254000
|
||
2 1 1 3 1
|
||
0.37414850440000 -0.22340185610300
|
||
0.15390673610000 0.40557317065400
|
||
0.06394804930000 0.88634192834100
|
||
3 2 2 5 1
|
||
6.08166686910000 -0.02218406313400
|
||
1.07277260600000 0.39847195773700
|
||
0.43994629630000 0.65392477984600
|
||
0.18009868020000 0.51507781527900
|
||
0.06982970150000 0.38445440919600
|
||
#
|
||
W qvSZP-GTH-q6 q-vSZP-GTH-q6 qvSZP-UZH-q6 q-vSZP-UZH-q6 qvSZP-q6 q-vSZP-q6
|
||
3
|
||
1 0 0 5 1
|
||
1.10033566440000 0.13884481398400
|
||
0.58696604750000 -0.54373542690800
|
||
0.14348234070000 0.57896009572600
|
||
0.06599329440000 0.25089879181800
|
||
0.03808471470000 0.53565745302000
|
||
2 1 1 3 1
|
||
0.45369635530000 -0.19191770247600
|
||
0.14873487780000 0.38860804062200
|
||
0.06405121780000 0.90119442199800
|
||
3 2 2 5 1
|
||
7.41797246760000 -0.01743730706400
|
||
1.10420849860000 0.48556664758200
|
||
0.44705307790000 0.71273972838200
|
||
0.18058802040000 0.44147717911200
|
||
0.08282956170000 0.24702419110000
|
||
#
|
||
W qvSZP-GTH-q14 q-vSZP-GTH-q14 qvSZP-UZH-q14 q-vSZP-UZH-q14 qvSZP-q14 q-vSZP-q14
|
||
3
|
||
1 0 0 5 1
|
||
1.10033566440000 0.13884481398400
|
||
0.58696604750000 -0.54373542690800
|
||
0.14348234070000 0.57896009572600
|
||
0.06599329440000 0.25089879181800
|
||
0.03808471470000 0.53565745302000
|
||
2 1 1 3 1
|
||
0.45369635530000 -0.19191770247600
|
||
0.14873487780000 0.38860804062200
|
||
0.06405121780000 0.90119442199800
|
||
3 2 2 5 1
|
||
7.41797246760000 -0.01743730706400
|
||
1.10420849860000 0.48556664758200
|
||
0.44705307790000 0.71273972838200
|
||
0.18058802040000 0.44147717911200
|
||
0.08282956170000 0.24702419110000
|
||
#
|
||
Re qvSZP-GTH-q7 q-vSZP-GTH-q7 qvSZP-UZH-q7 q-vSZP-UZH-q7 qvSZP-q7 q-vSZP-q7
|
||
3
|
||
1 0 0 5 1
|
||
1.02582844750000 0.18683295116800
|
||
0.63703380640000 -0.56599184453800
|
||
0.13887562760000 0.62681878466300
|
||
0.05428069950000 0.18096955608200
|
||
0.04818640540000 0.46807575374000
|
||
2 1 1 3 1
|
||
0.40994598520000 -0.27450066235400
|
||
0.22605275390000 0.29141752669600
|
||
0.08984412260000 0.91636521731300
|
||
3 2 2 5 1
|
||
6.98277309320000 -0.02404191768800
|
||
1.57956595960000 0.03799392861100
|
||
1.12451380530000 0.52578734455000
|
||
0.45102186720000 0.71408360402800
|
||
0.16125058190000 0.46001165458200
|
||
#
|
||
Re qvSZP-GTH-q15 q-vSZP-GTH-q15 qvSZP-UZH-q15 q-vSZP-UZH-q15 qvSZP-q15 q-vSZP-q15
|
||
3
|
||
1 0 0 5 1
|
||
1.02582844750000 0.18683295116800
|
||
0.63703380640000 -0.56599184453800
|
||
0.13887562760000 0.62681878466300
|
||
0.05428069950000 0.18096955608200
|
||
0.04818640540000 0.46807575374000
|
||
2 1 1 3 1
|
||
0.40994598520000 -0.27450066235400
|
||
0.22605275390000 0.29141752669600
|
||
0.08984412260000 0.91636521731300
|
||
3 2 2 5 1
|
||
6.98277309320000 -0.02404191768800
|
||
1.57956595960000 0.03799392861100
|
||
1.12451380530000 0.52578734455000
|
||
0.45102186720000 0.71408360402800
|
||
0.16125058190000 0.46001165458200
|
||
#
|
||
Os qvSZP-GTH-q8 q-vSZP-GTH-q8 qvSZP-UZH-q8 q-vSZP-UZH-q8 qvSZP-q8 q-vSZP-q8
|
||
3
|
||
1 0 0 5 1
|
||
1.00310843760000 0.20325607409700
|
||
0.66276656110000 -0.56897652938100
|
||
0.14145988060000 0.66747720809100
|
||
0.05727144150000 0.32812363306900
|
||
0.02495725010000 0.28594009067900
|
||
2 1 1 3 1
|
||
0.50800638200000 -0.30261805219900
|
||
0.14736022710000 0.76679612638300
|
||
0.05681064580000 0.56607951300800
|
||
3 2 2 5 1
|
||
6.82027610380000 -0.03027782885600
|
||
1.29491059390000 0.52923351609400
|
||
0.55316474350000 0.68393140023400
|
||
0.24268760050000 0.43574678886500
|
||
0.10304522810000 0.24770489355300
|
||
#
|
||
Os qvSZP-GTH-q16 q-vSZP-GTH-q16 qvSZP-UZH-q16 q-vSZP-UZH-q16 qvSZP-q16 q-vSZP-q16
|
||
3
|
||
1 0 0 5 1
|
||
1.00310843760000 0.20325607409700
|
||
0.66276656110000 -0.56897652938100
|
||
0.14145988060000 0.66747720809100
|
||
0.05727144150000 0.32812363306900
|
||
0.02495725010000 0.28594009067900
|
||
2 1 1 3 1
|
||
0.50800638200000 -0.30261805219900
|
||
0.14736022710000 0.76679612638300
|
||
0.05681064580000 0.56607951300800
|
||
3 2 2 5 1
|
||
6.82027610380000 -0.03027782885600
|
||
1.29491059390000 0.52923351609400
|
||
0.55316474350000 0.68393140023400
|
||
0.24268760050000 0.43574678886500
|
||
0.10304522810000 0.24770489355300
|
||
#
|
||
Ir qvSZP-GTH-q9 q-vSZP-GTH-q9 qvSZP-UZH-q9 q-vSZP-UZH-q9 qvSZP-q9 q-vSZP-q9
|
||
3
|
||
1 0 0 5 1
|
||
1.00198171210000 0.19938182643800
|
||
0.62619772340000 -0.68891194125400
|
||
0.28650751430000 0.43396577484600
|
||
0.08883308890000 0.43010411084500
|
||
0.05725054570000 0.33515874534400
|
||
2 1 1 3 1
|
||
0.34693298850000 -0.59828385128200
|
||
0.28854725220000 0.65378293845900
|
||
0.07939564980000 0.46327562279500
|
||
3 2 2 5 1
|
||
8.41512618910000 -0.02225571693600
|
||
1.32555232940000 0.59704194107900
|
||
0.56612136400000 0.66529993041500
|
||
0.26528603750000 0.39228233703200
|
||
0.11596919580000 0.21572244736900
|
||
#
|
||
Ir qvSZP-GTH-q17 q-vSZP-GTH-q17 qvSZP-UZH-q17 q-vSZP-UZH-q17 qvSZP-q17 q-vSZP-q17
|
||
3
|
||
1 0 0 5 1
|
||
1.00198171210000 0.19938182643800
|
||
0.62619772340000 -0.68891194125400
|
||
0.28650751430000 0.43396577484600
|
||
0.08883308890000 0.43010411084500
|
||
0.05725054570000 0.33515874534400
|
||
2 1 1 3 1
|
||
0.34693298850000 -0.59828385128200
|
||
0.28854725220000 0.65378293845900
|
||
0.07939564980000 0.46327562279500
|
||
3 2 2 5 1
|
||
8.41512618910000 -0.02225571693600
|
||
1.32555232940000 0.59704194107900
|
||
0.56612136400000 0.66529993041500
|
||
0.26528603750000 0.39228233703200
|
||
0.11596919580000 0.21572244736900
|
||
#
|
||
Pt qvSZP-GTH-q10 q-vSZP-GTH-q10 qvSZP-UZH-q10 q-vSZP-UZH-q10 qvSZP-q10 q-vSZP-q10
|
||
3
|
||
1 0 0 5 1
|
||
1.31918976030000 0.13398828285700
|
||
0.74888584010000 -0.48391387140300
|
||
0.12534790120000 0.75794651940200
|
||
0.09047059290000 0.10488464449300
|
||
0.03577469810000 0.40297740655800
|
||
2 1 1 3 1
|
||
0.50729035410000 -0.25417775134500
|
||
0.15738793970000 0.64047796027600
|
||
0.05284649110000 0.72469417903200
|
||
3 2 2 5 1
|
||
8.48527962120000 -0.02605393065800
|
||
1.42339985090000 0.59041303768800
|
||
0.61253013780000 0.66559623694100
|
||
0.26103403570000 0.42252525985100
|
||
0.10142314240000 0.17084405691600
|
||
#
|
||
Pt qvSZP-GTH-q18 q-vSZP-GTH-q18 qvSZP-UZH-q18 q-vSZP-UZH-q18 qvSZP-q18 q-vSZP-q18
|
||
3
|
||
1 0 0 5 1
|
||
1.31918976030000 0.13398828285700
|
||
0.74888584010000 -0.48391387140300
|
||
0.12534790120000 0.75794651940200
|
||
0.09047059290000 0.10488464449300
|
||
0.03577469810000 0.40297740655800
|
||
2 1 1 3 1
|
||
0.50729035410000 -0.25417775134500
|
||
0.15738793970000 0.64047796027600
|
||
0.05284649110000 0.72469417903200
|
||
3 2 2 5 1
|
||
8.48527962120000 -0.02605393065800
|
||
1.42339985090000 0.59041303768800
|
||
0.61253013780000 0.66559623694100
|
||
0.26103403570000 0.42252525985100
|
||
0.10142314240000 0.17084405691600
|
||
#
|
||
Au qvSZP-GTH-q1 q-vSZP-GTH-q1 qvSZP-UZH-q1 q-vSZP-UZH-q1 qvSZP-q1 q-vSZP-q1
|
||
3
|
||
1 0 0 5 1
|
||
1.29213260630000 0.12214447686000
|
||
0.74241251970000 -0.48859399367400
|
||
0.14927265290000 0.73452652749300
|
||
0.05565194350000 0.06022203557400
|
||
0.04703711440000 0.45077790868500
|
||
2 1 1 3 1
|
||
0.50234367060000 -0.31297941678900
|
||
0.18026899590000 0.69764033544100
|
||
0.05596851990000 0.64447020647400
|
||
3 2 2 5 1
|
||
8.88967983550000 -0.02721422287000
|
||
1.49536070530000 0.63517371077100
|
||
0.66157430750000 0.63484548660800
|
||
0.30545060880000 0.39888859657600
|
||
0.13321945530000 0.18350160455800
|
||
#
|
||
Au qvSZP-GTH-q11 q-vSZP-GTH-q11 qvSZP-UZH-q11 q-vSZP-UZH-q11 qvSZP-q11 q-vSZP-q11
|
||
3
|
||
1 0 0 5 1
|
||
1.29213260630000 0.12214447686000
|
||
0.74241251970000 -0.48859399367400
|
||
0.14927265290000 0.73452652749300
|
||
0.05565194350000 0.06022203557400
|
||
0.04703711440000 0.45077790868500
|
||
2 1 1 3 1
|
||
0.50234367060000 -0.31297941678900
|
||
0.18026899590000 0.69764033544100
|
||
0.05596851990000 0.64447020647400
|
||
3 2 2 5 1
|
||
8.88967983550000 -0.02721422287000
|
||
1.49536070530000 0.63517371077100
|
||
0.66157430750000 0.63484548660800
|
||
0.30545060880000 0.39888859657600
|
||
0.13321945530000 0.18350160455800
|
||
#
|
||
Au qvSZP-GTH-q19 q-vSZP-GTH-q19 qvSZP-UZH-q19 q-vSZP-UZH-q19 qvSZP-q19 q-vSZP-q19
|
||
3
|
||
1 0 0 5 1
|
||
1.29213260630000 0.12214447686000
|
||
0.74241251970000 -0.48859399367400
|
||
0.14927265290000 0.73452652749300
|
||
0.05565194350000 0.06022203557400
|
||
0.04703711440000 0.45077790868500
|
||
2 1 1 3 1
|
||
0.50234367060000 -0.31297941678900
|
||
0.18026899590000 0.69764033544100
|
||
0.05596851990000 0.64447020647400
|
||
3 2 2 5 1
|
||
8.88967983550000 -0.02721422287000
|
||
1.49536070530000 0.63517371077100
|
||
0.66157430750000 0.63484548660800
|
||
0.30545060880000 0.39888859657600
|
||
0.13321945530000 0.18350160455800
|
||
#
|
||
Hg qvSZP-GTH-q2 q-vSZP-GTH-q2 qvSZP-UZH-q2 q-vSZP-UZH-q2 qvSZP-q2 q-vSZP-q2
|
||
3
|
||
1 0 0 5 1
|
||
1.37783418350000 0.28504560230100
|
||
0.90513280290000 -0.60771640745000
|
||
0.32101682630000 0.04301998386700
|
||
0.13495193700000 0.63598384423700
|
||
0.05558441650000 0.37829036940200
|
||
2 1 1 3 1
|
||
0.59046414380000 -0.16231820643600
|
||
0.15027095640000 0.64289954300500
|
||
0.03490471570000 0.74855392421800
|
||
3 2 2 2 1
|
||
0.06680707480000 0.43590902773800
|
||
0.03680789140000 0.89999073302800
|
||
#
|
||
Hg qvSZP-GTH-q12 q-vSZP-GTH-q12 qvSZP-UZH-q12 q-vSZP-UZH-q12 qvSZP-q12 q-vSZP-q12
|
||
3
|
||
1 0 0 5 1
|
||
1.37783418350000 0.28504560230100
|
||
0.90513280290000 -0.60771640745000
|
||
0.32101682630000 0.04301998386700
|
||
0.13495193700000 0.63598384423700
|
||
0.05558441650000 0.37829036940200
|
||
2 1 1 3 1
|
||
0.59046414380000 -0.16231820643600
|
||
0.15027095640000 0.64289954300500
|
||
0.03490471570000 0.74855392421800
|
||
3 2 2 2 1
|
||
0.06680707480000 0.43590902773800
|
||
0.03680789140000 0.89999073302800
|
||
#
|
||
Hg qvSZP-GTH-q20 q-vSZP-GTH-q20 qvSZP-UZH-q20 q-vSZP-UZH-q20 qvSZP-q20 q-vSZP-q20
|
||
3
|
||
1 0 0 5 1
|
||
1.37783418350000 0.28504560230100
|
||
0.90513280290000 -0.60771640745000
|
||
0.32101682630000 0.04301998386700
|
||
0.13495193700000 0.63598384423700
|
||
0.05558441650000 0.37829036940200
|
||
2 1 1 3 1
|
||
0.59046414380000 -0.16231820643600
|
||
0.15027095640000 0.64289954300500
|
||
0.03490471570000 0.74855392421800
|
||
3 2 2 2 1
|
||
0.06680707480000 0.43590902773800
|
||
0.03680789140000 0.89999073302800
|
||
#
|
||
Tl qvSZP-GTH-q3 q-vSZP-GTH-q3 qvSZP-UZH-q3 q-vSZP-UZH-q3 qvSZP-q3 q-vSZP-q3
|
||
3
|
||
1 0 0 5 1
|
||
1.39228012210000 0.36650916089000
|
||
0.97754078060000 -0.67802486170500
|
||
0.28135732080000 0.03895990854500
|
||
0.16567881950000 0.58698103471300
|
||
0.05766821090000 0.24472170379300
|
||
2 1 1 4 1
|
||
1.17360864470000 0.50107275923500
|
||
1.07623380320000 -0.60591134817000
|
||
0.17551684260000 0.39039015578200
|
||
0.05922677390000 0.47894994976600
|
||
3 2 2 2 1
|
||
0.71738799340000 0.00475545710600
|
||
0.10220050900000 0.99998869275000
|
||
#
|
||
Tl qvSZP-GTH-q13 q-vSZP-GTH-q13 qvSZP-UZH-q13 q-vSZP-UZH-q13 qvSZP-q13 q-vSZP-q13
|
||
3
|
||
1 0 0 5 1
|
||
1.39228012210000 0.36650916089000
|
||
0.97754078060000 -0.67802486170500
|
||
0.28135732080000 0.03895990854500
|
||
0.16567881950000 0.58698103471300
|
||
0.05766821090000 0.24472170379300
|
||
2 1 1 4 1
|
||
1.17360864470000 0.50107275923500
|
||
1.07623380320000 -0.60591134817000
|
||
0.17551684260000 0.39039015578200
|
||
0.05922677390000 0.47894994976600
|
||
3 2 2 2 1
|
||
0.71738799340000 0.00475545710600
|
||
0.10220050900000 0.99998869275000
|
||
#
|
||
Tl qvSZP-GTH-q21 q-vSZP-GTH-q21 qvSZP-UZH-q21 q-vSZP-UZH-q21 qvSZP-q21 q-vSZP-q21
|
||
3
|
||
1 0 0 5 1
|
||
1.39228012210000 0.36650916089000
|
||
0.97754078060000 -0.67802486170500
|
||
0.28135732080000 0.03895990854500
|
||
0.16567881950000 0.58698103471300
|
||
0.05766821090000 0.24472170379300
|
||
2 1 1 4 1
|
||
1.17360864470000 0.50107275923500
|
||
1.07623380320000 -0.60591134817000
|
||
0.17551684260000 0.39039015578200
|
||
0.05922677390000 0.47894994976600
|
||
3 2 2 2 1
|
||
0.71738799340000 0.00475545710600
|
||
0.10220050900000 0.99998869275000
|
||
#
|
||
Pb qvSZP-GTH-q4 q-vSZP-GTH-q4 qvSZP-UZH-q4 q-vSZP-UZH-q4 qvSZP-q4 q-vSZP-q4
|
||
3
|
||
1 0 0 5 1
|
||
1.42976809620000 0.30857989508700
|
||
1.03782141880000 -0.64583788476900
|
||
0.52020362420000 0.06827777957300
|
||
0.18625146920000 0.65297586321400
|
||
0.06270563120000 0.23797592698100
|
||
2 1 1 5 1
|
||
1.27489708170000 0.35878529708400
|
||
1.01166746420000 -0.58006369709300
|
||
0.22091876660000 0.54513575981700
|
||
0.07625823120000 0.43759989866900
|
||
0.05892151020000 0.21478489230800
|
||
3 2 2 2 1
|
||
0.20137193950000 0.04131775356800
|
||
0.08429800220000 0.99914605701100
|
||
#
|
||
Pb qvSZP-GTH-q14 q-vSZP-GTH-q14 qvSZP-UZH-q14 q-vSZP-UZH-q14 qvSZP-q14 q-vSZP-q14
|
||
3
|
||
1 0 0 5 1
|
||
1.42976809620000 0.30857989508700
|
||
1.03782141880000 -0.64583788476900
|
||
0.52020362420000 0.06827777957300
|
||
0.18625146920000 0.65297586321400
|
||
0.06270563120000 0.23797592698100
|
||
2 1 1 5 1
|
||
1.27489708170000 0.35878529708400
|
||
1.01166746420000 -0.58006369709300
|
||
0.22091876660000 0.54513575981700
|
||
0.07625823120000 0.43759989866900
|
||
0.05892151020000 0.21478489230800
|
||
3 2 2 2 1
|
||
0.20137193950000 0.04131775356800
|
||
0.08429800220000 0.99914605701100
|
||
#
|
||
Pb qvSZP-GTH-q22 q-vSZP-GTH-q22 qvSZP-UZH-q22 q-vSZP-UZH-q22 qvSZP-q22 q-vSZP-q22
|
||
3
|
||
1 0 0 5 1
|
||
1.42976809620000 0.30857989508700
|
||
1.03782141880000 -0.64583788476900
|
||
0.52020362420000 0.06827777957300
|
||
0.18625146920000 0.65297586321400
|
||
0.06270563120000 0.23797592698100
|
||
2 1 1 5 1
|
||
1.27489708170000 0.35878529708400
|
||
1.01166746420000 -0.58006369709300
|
||
0.22091876660000 0.54513575981700
|
||
0.07625823120000 0.43759989866900
|
||
0.05892151020000 0.21478489230800
|
||
3 2 2 2 1
|
||
0.20137193950000 0.04131775356800
|
||
0.08429800220000 0.99914605701100
|
||
#
|
||
Bi qvSZP-GTH-q5 q-vSZP-GTH-q5 qvSZP-UZH-q5 q-vSZP-UZH-q5 qvSZP-q5 q-vSZP-q5
|
||
3
|
||
1 0 0 6 1
|
||
1.56142573410000 0.08238774674500
|
||
1.00781416170000 -0.47960661199000
|
||
0.40215032810000 0.15251403607500
|
||
0.18766987990000 0.82066004764200
|
||
0.17106073820000 0.11009062993500
|
||
0.05522238950000 0.23308016888100
|
||
2 1 1 5 1
|
||
1.36845752530000 0.48168567818500
|
||
1.19026877850000 -0.65405033622100
|
||
0.28823325190000 0.29618890828200
|
||
0.14667452270000 0.33163651159900
|
||
0.06164429840000 0.37747373406100
|
||
3 2 2 2 1
|
||
0.12434624900000 0.13461021656700
|
||
0.11224977760000 0.99089862730500
|
||
#
|
||
Bi qvSZP-GTH-q15 q-vSZP-GTH-q15 qvSZP-UZH-q15 q-vSZP-UZH-q15 qvSZP-q15 q-vSZP-q15
|
||
3
|
||
1 0 0 6 1
|
||
1.56142573410000 0.08238774674500
|
||
1.00781416170000 -0.47960661199000
|
||
0.40215032810000 0.15251403607500
|
||
0.18766987990000 0.82066004764200
|
||
0.17106073820000 0.11009062993500
|
||
0.05522238950000 0.23308016888100
|
||
2 1 1 5 1
|
||
1.36845752530000 0.48168567818500
|
||
1.19026877850000 -0.65405033622100
|
||
0.28823325190000 0.29618890828200
|
||
0.14667452270000 0.33163651159900
|
||
0.06164429840000 0.37747373406100
|
||
3 2 2 2 1
|
||
0.12434624900000 0.13461021656700
|
||
0.11224977760000 0.99089862730500
|
||
#
|
||
Bi qvSZP-GTH-q23 q-vSZP-GTH-q23 qvSZP-UZH-q23 q-vSZP-UZH-q23 qvSZP-q23 q-vSZP-q23
|
||
3
|
||
1 0 0 6 1
|
||
1.56142573410000 0.08238774674500
|
||
1.00781416170000 -0.47960661199000
|
||
0.40215032810000 0.15251403607500
|
||
0.18766987990000 0.82066004764200
|
||
0.17106073820000 0.11009062993500
|
||
0.05522238950000 0.23308016888100
|
||
2 1 1 5 1
|
||
1.36845752530000 0.48168567818500
|
||
1.19026877850000 -0.65405033622100
|
||
0.28823325190000 0.29618890828200
|
||
0.14667452270000 0.33163651159900
|
||
0.06164429840000 0.37747373406100
|
||
3 2 2 2 1
|
||
0.12434624900000 0.13461021656700
|
||
0.11224977760000 0.99089862730500
|
||
#
|
||
Po qvSZP-GTH-q6 q-vSZP-GTH-q6 qvSZP-UZH-q6 q-vSZP-UZH-q6 qvSZP-q6 q-vSZP-q6
|
||
3
|
||
1 0 0 6 1
|
||
1.79912704660000 0.40107282727400
|
||
1.35498824540000 -0.72958202082500
|
||
0.69429603540000 0.07345398084700
|
||
0.25326947000000 0.51505618097300
|
||
0.14654033610000 0.15275586308200
|
||
0.07280716730000 0.11330468456800
|
||
2 1 1 5 1
|
||
1.65911854480000 0.22967791606200
|
||
1.24160406240000 -0.44698642959200
|
||
0.25134933270000 0.70533580313000
|
||
0.14325537550000 0.24956389200300
|
||
0.07617384360000 0.43320948196600
|
||
3 2 2 2 1
|
||
0.15970433440000 0.81247650823800
|
||
0.04251270670000 0.58299393098100
|
||
#
|
||
Po qvSZP-GTH-q16 q-vSZP-GTH-q16 qvSZP-UZH-q16 q-vSZP-UZH-q16 qvSZP-q16 q-vSZP-q16
|
||
3
|
||
1 0 0 6 1
|
||
1.79912704660000 0.40107282727400
|
||
1.35498824540000 -0.72958202082500
|
||
0.69429603540000 0.07345398084700
|
||
0.25326947000000 0.51505618097300
|
||
0.14654033610000 0.15275586308200
|
||
0.07280716730000 0.11330468456800
|
||
2 1 1 5 1
|
||
1.65911854480000 0.22967791606200
|
||
1.24160406240000 -0.44698642959200
|
||
0.25134933270000 0.70533580313000
|
||
0.14325537550000 0.24956389200300
|
||
0.07617384360000 0.43320948196600
|
||
3 2 2 2 1
|
||
0.15970433440000 0.81247650823800
|
||
0.04251270670000 0.58299393098100
|
||
#
|
||
Po qvSZP-GTH-q24 q-vSZP-GTH-q24 qvSZP-UZH-q24 q-vSZP-UZH-q24 qvSZP-q24 q-vSZP-q24
|
||
3
|
||
1 0 0 6 1
|
||
1.79912704660000 0.40107282727400
|
||
1.35498824540000 -0.72958202082500
|
||
0.69429603540000 0.07345398084700
|
||
0.25326947000000 0.51505618097300
|
||
0.14654033610000 0.15275586308200
|
||
0.07280716730000 0.11330468456800
|
||
2 1 1 5 1
|
||
1.65911854480000 0.22967791606200
|
||
1.24160406240000 -0.44698642959200
|
||
0.25134933270000 0.70533580313000
|
||
0.14325537550000 0.24956389200300
|
||
0.07617384360000 0.43320948196600
|
||
3 2 2 2 1
|
||
0.15970433440000 0.81247650823800
|
||
0.04251270670000 0.58299393098100
|
||
#
|
||
At qvSZP-GTH-q7 q-vSZP-GTH-q7 qvSZP-UZH-q7 q-vSZP-UZH-q7 qvSZP-q7 q-vSZP-q7
|
||
3
|
||
1 0 0 6 1
|
||
1.94779039970000 0.33421279699200
|
||
1.30245711930000 -0.75425852499800
|
||
0.55951783310000 0.06319223853600
|
||
0.38710545250000 0.29987446716000
|
||
0.23081056470000 0.42751267001700
|
||
0.10602202780000 0.20666602455100
|
||
2 1 1 5 1
|
||
1.92586205840000 0.10874126703700
|
||
1.22353578170000 -0.33206586622300
|
||
0.33079978930000 0.60448667004400
|
||
0.14594411390000 0.65566704975000
|
||
0.06620879390000 0.28740943433400
|
||
3 2 2 2 1
|
||
0.17868598020000 0.37366956884700
|
||
0.16953302340000 0.92756188651600
|
||
#
|
||
At qvSZP-GTH-q17 q-vSZP-GTH-q17 qvSZP-UZH-q17 q-vSZP-UZH-q17 qvSZP-q17 q-vSZP-q17
|
||
3
|
||
1 0 0 6 1
|
||
1.94779039970000 0.33421279699200
|
||
1.30245711930000 -0.75425852499800
|
||
0.55951783310000 0.06319223853600
|
||
0.38710545250000 0.29987446716000
|
||
0.23081056470000 0.42751267001700
|
||
0.10602202780000 0.20666602455100
|
||
2 1 1 5 1
|
||
1.92586205840000 0.10874126703700
|
||
1.22353578170000 -0.33206586622300
|
||
0.33079978930000 0.60448667004400
|
||
0.14594411390000 0.65566704975000
|
||
0.06620879390000 0.28740943433400
|
||
3 2 2 2 1
|
||
0.17868598020000 0.37366956884700
|
||
0.16953302340000 0.92756188651600
|
||
#
|
||
At qvSZP-GTH-q25 q-vSZP-GTH-q25 qvSZP-UZH-q25 q-vSZP-UZH-q25 qvSZP-q25 q-vSZP-q25
|
||
3
|
||
1 0 0 6 1
|
||
1.94779039970000 0.33421279699200
|
||
1.30245711930000 -0.75425852499800
|
||
0.55951783310000 0.06319223853600
|
||
0.38710545250000 0.29987446716000
|
||
0.23081056470000 0.42751267001700
|
||
0.10602202780000 0.20666602455100
|
||
2 1 1 5 1
|
||
1.92586205840000 0.10874126703700
|
||
1.22353578170000 -0.33206586622300
|
||
0.33079978930000 0.60448667004400
|
||
0.14594411390000 0.65566704975000
|
||
0.06620879390000 0.28740943433400
|
||
3 2 2 2 1
|
||
0.17868598020000 0.37366956884700
|
||
0.16953302340000 0.92756188651600
|
||
#
|
||
Rn qvSZP-GTH-q8 q-vSZP-GTH-q8 qvSZP-UZH-q8 q-vSZP-UZH-q8 qvSZP-q8 q-vSZP-q8
|
||
3
|
||
1 0 0 6 1
|
||
2.03736572450000 0.37897428245600
|
||
1.49784992610000 -0.71591085044200
|
||
0.35026762340000 0.52762673785000
|
||
0.20678873590000 0.05713605401100
|
||
0.15467602790000 0.24366218278000
|
||
0.04692411260000 0.05314494309800
|
||
2 1 1 5 1
|
||
1.64982231620000 0.30926647646000
|
||
1.38553079290000 -0.49114996424000
|
||
0.38795748310000 0.47807350525100
|
||
0.16036787510000 0.63419940994400
|
||
0.05236551240000 0.17989661244400
|
||
3 2 2 2 1
|
||
0.18246946560000 0.43027309987900
|
||
0.04555652620000 0.90269876455000
|
||
#
|
||
Rn qvSZP-GTH-q18 q-vSZP-GTH-q18 qvSZP-UZH-q18 q-vSZP-UZH-q18 qvSZP-q18 q-vSZP-q18
|
||
3
|
||
1 0 0 6 1
|
||
2.03736572450000 0.37897428245600
|
||
1.49784992610000 -0.71591085044200
|
||
0.35026762340000 0.52762673785000
|
||
0.20678873590000 0.05713605401100
|
||
0.15467602790000 0.24366218278000
|
||
0.04692411260000 0.05314494309800
|
||
2 1 1 5 1
|
||
1.64982231620000 0.30926647646000
|
||
1.38553079290000 -0.49114996424000
|
||
0.38795748310000 0.47807350525100
|
||
0.16036787510000 0.63419940994400
|
||
0.05236551240000 0.17989661244400
|
||
3 2 2 2 1
|
||
0.18246946560000 0.43027309987900
|
||
0.04555652620000 0.90269876455000
|
||
#
|
||
Rn qvSZP-GTH-q26 q-vSZP-GTH-q26 qvSZP-UZH-q26 q-vSZP-UZH-q26 qvSZP-q26 q-vSZP-q26
|
||
3
|
||
1 0 0 6 1
|
||
2.03736572450000 0.37897428245600
|
||
1.49784992610000 -0.71591085044200
|
||
0.35026762340000 0.52762673785000
|
||
0.20678873590000 0.05713605401100
|
||
0.15467602790000 0.24366218278000
|
||
0.04692411260000 0.05314494309800
|
||
2 1 1 5 1
|
||
1.64982231620000 0.30926647646000
|
||
1.38553079290000 -0.49114996424000
|
||
0.38795748310000 0.47807350525100
|
||
0.16036787510000 0.63419940994400
|
||
0.05236551240000 0.17989661244400
|
||
3 2 2 2 1
|
||
0.18246946560000 0.43027309987900
|
||
0.04555652620000 0.90269876455000
|
||
#
|
||
|
||
# ---- qavg-vSZPs orbital basis for UZH GTH potentials ----
|
||
H qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1
|
||
2
|
||
1 0 0 5 1
|
||
30.187053361600 0.016618212413
|
||
4.484183719900 0.121352098765
|
||
1.017149897800 0.475908543794
|
||
0.292506396100 0.709538332236
|
||
0.085516569400 0.170506892730
|
||
2 1 1 1 1
|
||
0.823105341300 1.000000000000
|
||
#
|
||
He qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2
|
||
2
|
||
1 0 0 5 1
|
||
37.407790255038 0.033110619960
|
||
5.631097491157 0.215516340403
|
||
0.289260610029 0.665176782183
|
||
0.239054773278 -0.306328287051
|
||
1.179398668787 0.659944286206
|
||
2 1 1 1 1
|
||
0.253319815897 1.000000000000
|
||
#
|
||
Li qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1
|
||
3
|
||
1 0 0 4 1
|
||
0.483611559638 -0.434376571048
|
||
0.227878842244 0.260888085591
|
||
0.071909811428 0.489770677152
|
||
0.029835851905 0.188676802947
|
||
2 1 1 3 1
|
||
0.978983037236 0.099510763821
|
||
0.220024498072 0.428224379348
|
||
0.067994873031 0.368944543107
|
||
3 2 2 1 1
|
||
0.246162948264 1.000000000000
|
||
#
|
||
Li qavg-vSZPs-GTH-q3 qavg-vSZPs-UZH-q3 qavg-vSZPs-q3
|
||
3
|
||
1 0 0 4 1
|
||
0.483611559638 -0.434376571048
|
||
0.227878842244 0.260888085591
|
||
0.071909811428 0.489770677152
|
||
0.029835851905 0.188676802947
|
||
2 1 1 3 1
|
||
0.978983037236 0.099510763821
|
||
0.220024498072 0.428224379348
|
||
0.067994873031 0.368944543107
|
||
3 2 2 1 1
|
||
0.246162948264 1.000000000000
|
||
#
|
||
Be qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2
|
||
3
|
||
1 0 0 4 1
|
||
1.172032660604 -0.229566849286
|
||
0.255332962614 0.066787055789
|
||
0.177694935493 0.735021757782
|
||
0.051546187104 0.254776791525
|
||
2 1 1 3 1
|
||
1.552587194553 0.130911947065
|
||
0.329500548743 0.542497708017
|
||
0.073120836552 0.392390084367
|
||
3 2 2 1 1
|
||
0.390907294536 1.000000000000
|
||
#
|
||
Be qavg-vSZPs-GTH-q4 qavg-vSZPs-UZH-q4 qavg-vSZPs-q4
|
||
3
|
||
1 0 0 4 1
|
||
1.172032660604 -0.229566849286
|
||
0.255332962614 0.066787055789
|
||
0.177694935493 0.735021757782
|
||
0.051546187104 0.254776791525
|
||
2 1 1 3 1
|
||
1.552587194553 0.130911947065
|
||
0.329500548743 0.542497708017
|
||
0.073120836552 0.392390084367
|
||
3 2 2 1 1
|
||
0.390907294536 1.000000000000
|
||
#
|
||
B qavg-vSZPs-GTH-q3 qavg-vSZPs-UZH-q3 qavg-vSZPs-q3
|
||
3
|
||
1 0 0 4 1
|
||
1.715099367014 -0.312763334649
|
||
0.766796449122 0.263529149504
|
||
0.246707611058 0.683981463109
|
||
0.080269072920 0.230557639192
|
||
2 1 1 4 1
|
||
4.135454669549 0.070403296948
|
||
0.970175868232 0.328257302845
|
||
0.308952269967 0.604613431562
|
||
0.089297443522 0.291350057783
|
||
3 2 2 2 1
|
||
0.687554463904 0.464899445250
|
||
0.169792301118 0.542947170849
|
||
#
|
||
C qavg-vSZPs-GTH-q4 qavg-vSZPs-UZH-q4 qavg-vSZPs-q4
|
||
3
|
||
1 0 0 4 1
|
||
2.403206542776 -0.359599586878
|
||
1.451767650042 0.268633103222
|
||
0.434623171244 0.627756938702
|
||
0.134517401913 0.234643636804
|
||
2 1 1 4 1
|
||
8.462534133062 0.048398898829
|
||
2.132581579158 0.236010828524
|
||
0.618900759007 0.596903677911
|
||
0.167848897340 0.428245781218
|
||
3 2 2 2 1
|
||
0.963959802139 0.305259546795
|
||
0.207015493337 0.550984691375
|
||
#
|
||
N qavg-vSZPs-GTH-q5 qavg-vSZPs-UZH-q5 qavg-vSZPs-q5
|
||
3
|
||
1 0 0 4 1
|
||
3.036701909330 -0.325450565610
|
||
1.611319265311 0.366411695077
|
||
0.448944993017 0.775536942079
|
||
0.124787911835 0.297600912970
|
||
2 1 1 4 1
|
||
10.426266046172 0.075892522196
|
||
2.498287089584 0.355103540045
|
||
0.698441816282 0.730708696769
|
||
0.181817288202 0.493218698235
|
||
3 2 2 2 1
|
||
1.066489622903 0.539808096717
|
||
0.250302346566 0.924648158926
|
||
#
|
||
O qavg-vSZPs-GTH-q6 qavg-vSZPs-UZH-q6 qavg-vSZPs-q6
|
||
3
|
||
1 0 0 4 1
|
||
3.783484208387 -0.378118731238
|
||
2.314027135016 0.421647212346
|
||
0.588051720335 0.755984669484
|
||
0.172832013967 0.304732279189
|
||
2 1 1 4 1
|
||
14.854333576852 0.076406684753
|
||
3.471959831154 0.358025777883
|
||
0.952154875635 0.723258987263
|
||
0.249969112883 0.586313648669
|
||
3 2 2 2 1
|
||
1.323359208622 0.574080942091
|
||
0.384961893208 0.843992418085
|
||
#
|
||
F qavg-vSZPs-GTH-q7 qavg-vSZPs-UZH-q7 qavg-vSZPs-q7
|
||
3
|
||
1 0 0 4 1
|
||
7.942404151268 -0.229371128170
|
||
1.713247106887 0.445998401243
|
||
0.624952108630 0.793622947324
|
||
0.213807643975 0.291008357189
|
||
2 1 1 4 1
|
||
22.566282098626 0.071505671394
|
||
5.054842237285 0.329776692628
|
||
1.379148051764 0.691480137727
|
||
0.348755620100 0.665950099886
|
||
3 2 2 2 1
|
||
2.289952511822 0.243132584289
|
||
0.602348594220 0.993227570420
|
||
#
|
||
Ne qavg-vSZPs-GTH-q8 qavg-vSZPs-UZH-q8 qavg-vSZPs-q8
|
||
3
|
||
1 0 0 4 1
|
||
10.241583038600 -0.198658985718
|
||
1.970388699600 0.517953414940
|
||
0.730279602800 0.791027208111
|
||
0.277741250100 0.231301788412
|
||
2 1 1 4 1
|
||
27.554979528000 0.068696927218
|
||
6.592690336500 0.320411741145
|
||
1.831565914000 0.670283020629
|
||
0.485163698600 0.627658056982
|
||
3 2 2 2 1
|
||
1.966716635800 0.205256241615
|
||
0.428524556600 0.972862377125
|
||
#
|
||
Na qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1
|
||
3
|
||
1 0 0 4 1
|
||
1.986844676819 0.022936699220
|
||
0.560025957187 -0.255507100080
|
||
0.070961611538 0.417677645121
|
||
0.027035144173 0.158892288575
|
||
2 1 1 3 1
|
||
0.526106098318 -0.060114768132
|
||
0.100429592618 0.313767269246
|
||
0.026232376684 0.177682865311
|
||
3 2 2 1 1
|
||
0.268732320325 1.000000000000
|
||
#
|
||
Na qavg-vSZPs-GTH-q9 qavg-vSZPs-UZH-q9 qavg-vSZPs-q9
|
||
3
|
||
1 0 0 4 1
|
||
1.986844676819 0.022936699220
|
||
0.560025957187 -0.255507100080
|
||
0.070961611538 0.417677645121
|
||
0.027035144173 0.158892288575
|
||
2 1 1 3 1
|
||
0.526106098318 -0.060114768132
|
||
0.100429592618 0.313767269246
|
||
0.026232376684 0.177682865311
|
||
3 2 2 1 1
|
||
0.268732320325 1.000000000000
|
||
#
|
||
Mg qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2
|
||
3
|
||
1 0 0 4 1
|
||
1.878847009878 0.041497469657
|
||
0.784406491387 -0.295667342606
|
||
0.128176844568 0.585455298549
|
||
0.046777547103 0.238667245934
|
||
2 1 1 3 1
|
||
0.810406441670 -0.098604849350
|
||
0.167879417497 0.704758522738
|
||
0.049826409758 0.275061781203
|
||
3 2 2 1 1
|
||
0.271010511279 1.000000000000
|
||
#
|
||
Mg qavg-vSZPs-GTH-q10 qavg-vSZPs-UZH-q10 qavg-vSZPs-q10
|
||
3
|
||
1 0 0 4 1
|
||
1.878847009878 0.041497469657
|
||
0.784406491387 -0.295667342606
|
||
0.128176844568 0.585455298549
|
||
0.046777547103 0.238667245934
|
||
2 1 1 3 1
|
||
0.810406441670 -0.098604849350
|
||
0.167879417497 0.704758522738
|
||
0.049826409758 0.275061781203
|
||
3 2 2 1 1
|
||
0.271010511279 1.000000000000
|
||
#
|
||
Al qavg-vSZPs-GTH-q3 qavg-vSZPs-UZH-q3 qavg-vSZPs-q3
|
||
3
|
||
1 0 0 4 1
|
||
3.242743303052 0.042896027150
|
||
1.090147782621 -0.321717766683
|
||
0.183755272111 0.694937944131
|
||
0.064142515301 0.276189683549
|
||
2 1 1 4 1
|
||
1.002827336234 -0.107684237900
|
||
0.345608230139 0.358918931097
|
||
0.137869651188 0.585424232984
|
||
0.052382401107 0.180569866992
|
||
3 2 2 2 1
|
||
0.557696403989 0.284848431153
|
||
0.156013643855 0.500645104166
|
||
#
|
||
Si qavg-vSZPs-GTH-q4 qavg-vSZPs-UZH-q4 qavg-vSZPs-q4
|
||
3
|
||
1 0 0 4 1
|
||
4.001570598891 0.041292900475
|
||
1.385458417579 -0.296392880293
|
||
0.256201351882 0.610540799648
|
||
0.080927498031 0.303382003008
|
||
2 1 1 4 1
|
||
1.200160477116 -0.115276751418
|
||
0.501686296022 0.360915629827
|
||
0.192203641833 0.654848240228
|
||
0.070677584116 0.220513558349
|
||
3 2 2 2 1
|
||
1.085105446120 0.283635933231
|
||
0.293043618271 0.772931006994
|
||
#
|
||
P qavg-vSZPs-GTH-q5 qavg-vSZPs-UZH-q5 qavg-vSZPs-q5
|
||
3
|
||
1 0 0 4 1
|
||
6.745517098698 0.030997601382
|
||
1.614363894553 -0.281563964818
|
||
0.306870515443 0.747209012515
|
||
0.098429688872 0.384010610676
|
||
2 1 1 4 1
|
||
1.426191297486 -0.065791340635
|
||
0.523505863528 0.542372549136
|
||
0.201375236638 0.797050089503
|
||
0.070034446846 0.210492677725
|
||
3 2 2 2 1
|
||
1.609826708743 0.292385461293
|
||
0.364036569455 1.139261031698
|
||
#
|
||
S qavg-vSZPs-GTH-q6 qavg-vSZPs-UZH-q6 qavg-vSZPs-q6
|
||
3
|
||
1 0 0 4 1
|
||
6.341395178767 0.049752329196
|
||
2.137652747689 -0.320880461243
|
||
0.384502631058 0.758032218166
|
||
0.134883137157 0.413597896618
|
||
2 1 1 4 1
|
||
2.041753679583 -0.082811091212
|
||
0.734457828060 0.430521359226
|
||
0.276670944847 0.769112821920
|
||
0.100422362816 0.326679791202
|
||
3 2 2 2 1
|
||
1.553241502730 0.272412764189
|
||
0.357543979526 0.960368866931
|
||
#
|
||
Cl qavg-vSZPs-GTH-q7 qavg-vSZPs-UZH-q7 qavg-vSZPs-q7
|
||
3
|
||
1 0 0 4 1
|
||
14.408834007094 0.021109579228
|
||
2.300324183789 -0.327402347051
|
||
0.509769060607 0.778367710672
|
||
0.178688687693 0.526589161854
|
||
2 1 1 4 1
|
||
3.213327485181 -0.070438183500
|
||
0.849788643981 0.494790572983
|
||
0.324218541370 0.763658811073
|
||
0.119634592534 0.357774462360
|
||
3 2 2 2 1
|
||
2.098389532650 0.298998915182
|
||
0.481375794865 1.038310275997
|
||
#
|
||
Ar qavg-vSZPs-GTH-q8 qavg-vSZPs-UZH-q8 qavg-vSZPs-q8
|
||
3
|
||
1 0 0 4 1
|
||
12.966456739660 0.020842739797
|
||
2.949865599160 -0.338797344204
|
||
0.598035043568 0.782324428716
|
||
0.221636627787 0.501933204268
|
||
2 1 1 4 1
|
||
3.339271827308 -0.068323362270
|
||
1.068788271521 0.491756279976
|
||
0.394968570790 0.782501612578
|
||
0.140458856061 0.300999829957
|
||
3 2 2 2 1
|
||
1.773440640573 0.318293127786
|
||
0.372428134411 0.931849772307
|
||
#
|
||
K qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1
|
||
3
|
||
1 0 0 4 1
|
||
0.810887825554 0.069464935275
|
||
0.322525259480 -0.355054095851
|
||
0.042933391144 0.411252074926
|
||
0.020353621773 0.127418882053
|
||
2 1 1 3 1
|
||
0.187095812063 -0.238129337616
|
||
0.104398206060 0.206407408503
|
||
0.024817638807 0.230838798068
|
||
3 2 2 1 1
|
||
0.379021020718 1.000000000000
|
||
#
|
||
K qavg-vSZPs-GTH-q9 qavg-vSZPs-UZH-q9 qavg-vSZPs-q9
|
||
3
|
||
1 0 0 4 1
|
||
0.810887825554 0.069464935275
|
||
0.322525259480 -0.355054095851
|
||
0.042933391144 0.411252074926
|
||
0.020353621773 0.127418882053
|
||
2 1 1 3 1
|
||
0.187095812063 -0.238129337616
|
||
0.104398206060 0.206407408503
|
||
0.024817638807 0.230838798068
|
||
3 2 2 1 1
|
||
0.379021020718 1.000000000000
|
||
#
|
||
Ca qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2
|
||
3
|
||
1 0 0 4 1
|
||
0.719502384448 0.261732548866
|
||
0.519175529757 -0.487496382616
|
||
0.051669773421 0.851563017961
|
||
0.036808288222 -0.325069228255
|
||
2 1 1 3 1
|
||
0.367544393504 -0.264919104918
|
||
0.086505065900 0.734483628304
|
||
0.026083011494 0.106891287210
|
||
3 2 2 1 1
|
||
0.424660237924 1.000000000000
|
||
#
|
||
Ca qavg-vSZPs-GTH-q10 qavg-vSZPs-UZH-q10 qavg-vSZPs-q10
|
||
3
|
||
1 0 0 4 1
|
||
0.719502384448 0.261732548866
|
||
0.519175529757 -0.487496382616
|
||
0.051669773421 0.851563017961
|
||
0.036808288222 -0.325069228255
|
||
2 1 1 3 1
|
||
0.367544393504 -0.264919104918
|
||
0.086505065900 0.734483628304
|
||
0.026083011494 0.106891287210
|
||
3 2 2 1 1
|
||
0.424660237924 1.000000000000
|
||
#
|
||
Sc qavg-vSZPs-GTH-q3 qavg-vSZPs-UZH-q3 qavg-vSZPs-q3
|
||
3
|
||
1 0 0 4 1
|
||
0.382360523961 -0.460631903293
|
||
0.094997979571 0.661133628479
|
||
0.043597710987 0.205047235660
|
||
0.009301430769 0.005412443261
|
||
2 1 1 2 1
|
||
0.445166943259 -0.083919456515
|
||
0.087801516924 0.295343921361
|
||
3 2 2 4 1
|
||
10.470857390538 0.078540129710
|
||
2.656405907776 0.352371403561
|
||
0.713400924359 0.686417315084
|
||
0.199727188218 0.625663599344
|
||
#
|
||
Sc qavg-vSZPs-GTH-q11 qavg-vSZPs-UZH-q11 qavg-vSZPs-q11
|
||
3
|
||
1 0 0 4 1
|
||
0.382360523961 -0.460631903293
|
||
0.094997979571 0.661133628479
|
||
0.043597710987 0.205047235660
|
||
0.009301430769 0.005412443261
|
||
2 1 1 2 1
|
||
0.445166943259 -0.083919456515
|
||
0.087801516924 0.295343921361
|
||
3 2 2 4 1
|
||
10.470857390538 0.078540129710
|
||
2.656405907776 0.352371403561
|
||
0.713400924359 0.686417315084
|
||
0.199727188218 0.625663599344
|
||
#
|
||
Ti qavg-vSZPs-GTH-q4 qavg-vSZPs-UZH-q4 qavg-vSZPs-q4
|
||
3
|
||
1 0 0 4 1
|
||
0.404309053785 -0.351211238851
|
||
0.271174971229 0.005934502738
|
||
0.124926813696 0.447914095948
|
||
0.046807428243 0.215969093552
|
||
2 1 1 2 1
|
||
0.615178441763 -0.118524512260
|
||
0.101474404625 0.674007797504
|
||
3 2 2 4 1
|
||
12.575301904421 0.077469245352
|
||
3.208134669131 0.332476762539
|
||
0.931643660893 0.594210316949
|
||
0.255288167522 0.601443905424
|
||
#
|
||
Ti qavg-vSZPs-GTH-q12 qavg-vSZPs-UZH-q12 qavg-vSZPs-q12
|
||
3
|
||
1 0 0 4 1
|
||
0.404309053785 -0.351211238851
|
||
0.271174971229 0.005934502738
|
||
0.124926813696 0.447914095948
|
||
0.046807428243 0.215969093552
|
||
2 1 1 2 1
|
||
0.615178441763 -0.118524512260
|
||
0.101474404625 0.674007797504
|
||
3 2 2 4 1
|
||
12.575301904421 0.077469245352
|
||
3.208134669131 0.332476762539
|
||
0.931643660893 0.594210316949
|
||
0.255288167522 0.601443905424
|
||
#
|
||
V qavg-vSZPs-GTH-q5 qavg-vSZPs-UZH-q5 qavg-vSZPs-q5
|
||
3
|
||
1 0 0 4 1
|
||
0.433780567377 -0.364050156496
|
||
0.210695791093 0.020759686997
|
||
0.116838332711 0.689323780340
|
||
0.032213117279 0.056068317106
|
||
2 1 1 2 1
|
||
0.670117854361 -0.085400002962
|
||
0.063621260521 0.247187664747
|
||
3 2 2 4 1
|
||
16.087427574919 0.081607443538
|
||
4.249919141306 0.351711408843
|
||
1.293567528164 0.654215584949
|
||
0.355758240107 0.662522442211
|
||
#
|
||
V qavg-vSZPs-GTH-q13 qavg-vSZPs-UZH-q13 qavg-vSZPs-q13
|
||
3
|
||
1 0 0 4 1
|
||
0.433780567377 -0.364050156496
|
||
0.210695791093 0.020759686997
|
||
0.116838332711 0.689323780340
|
||
0.032213117279 0.056068317106
|
||
2 1 1 2 1
|
||
0.670117854361 -0.085400002962
|
||
0.063621260521 0.247187664747
|
||
3 2 2 4 1
|
||
16.087427574919 0.081607443538
|
||
4.249919141306 0.351711408843
|
||
1.293567528164 0.654215584949
|
||
0.355758240107 0.662522442211
|
||
#
|
||
Cr qavg-vSZPs-GTH-q6 qavg-vSZPs-UZH-q6 qavg-vSZPs-q6
|
||
3
|
||
1 0 0 4 1
|
||
0.226872003216 0.138024130228
|
||
0.476039863373 -0.356189607189
|
||
0.110634907319 0.514170531933
|
||
0.030767189327 0.015154580430
|
||
2 1 1 2 1
|
||
0.115021638430 0.232342931720
|
||
0.020791275957 -0.012726695278
|
||
3 2 2 4 1
|
||
17.936841275192 0.088844972741
|
||
4.849752627745 0.367351679626
|
||
1.532350459186 0.665134345685
|
||
0.429100841811 0.664387572073
|
||
#
|
||
Cr qavg-vSZPs-GTH-q14 qavg-vSZPs-UZH-q14 qavg-vSZPs-q14
|
||
3
|
||
1 0 0 4 1
|
||
0.226872003216 0.138024130228
|
||
0.476039863373 -0.356189607189
|
||
0.110634907319 0.514170531933
|
||
0.030767189327 0.015154580430
|
||
2 1 1 2 1
|
||
0.115021638430 0.232342931720
|
||
0.020791275957 -0.012726695278
|
||
3 2 2 4 1
|
||
17.936841275192 0.088844972741
|
||
4.849752627745 0.367351679626
|
||
1.532350459186 0.665134345685
|
||
0.429100841811 0.664387572073
|
||
#
|
||
Mn qavg-vSZPs-GTH-q7 qavg-vSZPs-UZH-q7 qavg-vSZPs-q7
|
||
3
|
||
1 0 0 4 1
|
||
0.554116240971 -0.301066107589
|
||
0.307103131784 0.000767256683
|
||
0.184341934225 0.341275181608
|
||
0.057801093837 0.115469174167
|
||
2 1 1 2 1
|
||
0.992284610407 0.238130773871
|
||
0.063220089745 0.109564090689
|
||
3 2 2 4 1
|
||
22.314980427804 0.079722147884
|
||
5.935017818397 0.364268223984
|
||
1.819683428525 0.689292801377
|
||
0.501935059465 0.668737667837
|
||
#
|
||
Mn qavg-vSZPs-GTH-q15 qavg-vSZPs-UZH-q15 qavg-vSZPs-q15
|
||
3
|
||
1 0 0 4 1
|
||
0.554116240971 -0.301066107589
|
||
0.307103131784 0.000767256683
|
||
0.184341934225 0.341275181608
|
||
0.057801093837 0.115469174167
|
||
2 1 1 2 1
|
||
0.992284610407 0.238130773871
|
||
0.063220089745 0.109564090689
|
||
3 2 2 4 1
|
||
22.314980427804 0.079722147884
|
||
5.935017818397 0.364268223984
|
||
1.819683428525 0.689292801377
|
||
0.501935059465 0.668737667837
|
||
#
|
||
Fe qavg-vSZPs-GTH-q8 qavg-vSZPs-UZH-q8 qavg-vSZPs-q8
|
||
3
|
||
1 0 0 4 1
|
||
0.619741475585 -0.372650834402
|
||
1.399589468335 0.004837821946
|
||
0.064964990709 0.532038999756
|
||
0.121223847764 0.800679477641
|
||
2 1 1 2 1
|
||
1.483491066917 -0.061110422962
|
||
0.095326837075 0.766602959694
|
||
3 2 2 4 1
|
||
23.207965847380 0.085354006244
|
||
6.230472570755 0.375338510043
|
||
1.904911412720 0.673304932179
|
||
0.518213545410 0.627408679611
|
||
#
|
||
Fe qavg-vSZPs-GTH-q16 qavg-vSZPs-UZH-q16 qavg-vSZPs-q16
|
||
3
|
||
1 0 0 4 1
|
||
0.619741475585 -0.372650834402
|
||
1.399589468335 0.004837821946
|
||
0.064964990709 0.532038999756
|
||
0.121223847764 0.800679477641
|
||
2 1 1 2 1
|
||
1.483491066917 -0.061110422962
|
||
0.095326837075 0.766602959694
|
||
3 2 2 4 1
|
||
23.207965847380 0.085354006244
|
||
6.230472570755 0.375338510043
|
||
1.904911412720 0.673304932179
|
||
0.518213545410 0.627408679611
|
||
#
|
||
Co qavg-vSZPs-GTH-q9 qavg-vSZPs-UZH-q9 qavg-vSZPs-q9
|
||
3
|
||
1 0 0 4 1
|
||
0.710150927318 -0.422375604570
|
||
0.313332840460 0.001822338494
|
||
0.117010645169 1.410102456478
|
||
0.024137491923 0.152415181564
|
||
2 1 1 2 1
|
||
0.127104406892 0.402889739514
|
||
0.110580808704 1.117345416653
|
||
3 2 2 4 1
|
||
26.801622353274 0.085559338476
|
||
7.131428448832 0.383896910355
|
||
2.184121751250 0.687620408659
|
||
0.598738990866 0.621868284323
|
||
#
|
||
Co qavg-vSZPs-GTH-q17 qavg-vSZPs-UZH-q17 qavg-vSZPs-q17
|
||
3
|
||
1 0 0 4 1
|
||
0.710150927318 -0.422375604570
|
||
0.313332840460 0.001822338494
|
||
0.117010645169 1.410102456478
|
||
0.024137491923 0.152415181564
|
||
2 1 1 2 1
|
||
0.127104406892 0.402889739514
|
||
0.110580808704 1.117345416653
|
||
3 2 2 4 1
|
||
26.801622353274 0.085559338476
|
||
7.131428448832 0.383896910355
|
||
2.184121751250 0.687620408659
|
||
0.598738990866 0.621868284323
|
||
#
|
||
Ni qavg-vSZPs-GTH-q10 qavg-vSZPs-UZH-q10 qavg-vSZPs-q10
|
||
3
|
||
1 0 0 4 1
|
||
0.779403891790 -0.238630805063
|
||
0.071828948376 0.023009068794
|
||
0.091295860751 1.017050625737
|
||
0.021923099248 0.237871744829
|
||
2 1 1 2 1
|
||
0.114842666755 0.584541953902
|
||
0.050243789841 0.514615557690
|
||
3 2 2 4 1
|
||
27.130766654911 0.095481477903
|
||
7.287626354146 0.408905841652
|
||
2.189746282218 0.695793660589
|
||
0.569279205179 0.618907103792
|
||
#
|
||
Ni qavg-vSZPs-GTH-q18 qavg-vSZPs-UZH-q18 qavg-vSZPs-q18
|
||
3
|
||
1 0 0 4 1
|
||
0.779403891790 -0.238630805063
|
||
0.071828948376 0.023009068794
|
||
0.091295860751 1.017050625737
|
||
0.021923099248 0.237871744829
|
||
2 1 1 2 1
|
||
0.114842666755 0.584541953902
|
||
0.050243789841 0.514615557690
|
||
3 2 2 4 1
|
||
27.130766654911 0.095481477903
|
||
7.287626354146 0.408905841652
|
||
2.189746282218 0.695793660589
|
||
0.569279205179 0.618907103792
|
||
#
|
||
Cu qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1
|
||
3
|
||
1 0 0 4 1
|
||
0.781520627528 -0.319903058967
|
||
0.255587716124 0.019029469712
|
||
0.135621907069 0.780631134646
|
||
0.040734227578 0.365978289857
|
||
2 1 1 2 1
|
||
1.116050225276 -0.033107756887
|
||
0.120793216165 0.551469595245
|
||
3 2 2 4 1
|
||
31.140002976620 0.088932748844
|
||
8.276905821418 0.392842893151
|
||
2.482700299739 0.676553575631
|
||
0.639950837466 0.595963733890
|
||
#
|
||
Cu qavg-vSZPs-GTH-q11 qavg-vSZPs-UZH-q11 qavg-vSZPs-q11
|
||
3
|
||
1 0 0 4 1
|
||
0.781520627528 -0.319903058967
|
||
0.255587716124 0.019029469712
|
||
0.135621907069 0.780631134646
|
||
0.040734227578 0.365978289857
|
||
2 1 1 2 1
|
||
1.116050225276 -0.033107756887
|
||
0.120793216165 0.551469595245
|
||
3 2 2 4 1
|
||
31.140002976620 0.088932748844
|
||
8.276905821418 0.392842893151
|
||
2.482700299739 0.676553575631
|
||
0.639950837466 0.595963733890
|
||
#
|
||
Cu qavg-vSZPs-GTH-q19 qavg-vSZPs-UZH-q19 qavg-vSZPs-q19
|
||
3
|
||
1 0 0 4 1
|
||
0.781520627528 -0.319903058967
|
||
0.255587716124 0.019029469712
|
||
0.135621907069 0.780631134646
|
||
0.040734227578 0.365978289857
|
||
2 1 1 2 1
|
||
1.116050225276 -0.033107756887
|
||
0.120793216165 0.551469595245
|
||
3 2 2 4 1
|
||
31.140002976620 0.088932748844
|
||
8.276905821418 0.392842893151
|
||
2.482700299739 0.676553575631
|
||
0.639950837466 0.595963733890
|
||
#
|
||
Zn qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2
|
||
3
|
||
1 0 0 4 1
|
||
1.816261857632 0.188761140962
|
||
1.276080973196 -0.369963067889
|
||
0.357625259645 0.040426391726
|
||
0.104983867906 0.758642023434
|
||
2 1 1 2 1
|
||
1.452004855447 -0.035784958824
|
||
0.134092095999 0.562816469101
|
||
3 2 2 2 1
|
||
0.174417599045 1.058141103923
|
||
0.066102670644 0.463735415810
|
||
#
|
||
Zn qavg-vSZPs-GTH-q12 qavg-vSZPs-UZH-q12 qavg-vSZPs-q12
|
||
3
|
||
1 0 0 4 1
|
||
1.816261857632 0.188761140962
|
||
1.276080973196 -0.369963067889
|
||
0.357625259645 0.040426391726
|
||
0.104983867906 0.758642023434
|
||
2 1 1 2 1
|
||
1.452004855447 -0.035784958824
|
||
0.134092095999 0.562816469101
|
||
3 2 2 2 1
|
||
0.174417599045 1.058141103923
|
||
0.066102670644 0.463735415810
|
||
#
|
||
Zn qavg-vSZPs-GTH-q20 qavg-vSZPs-UZH-q20 qavg-vSZPs-q20
|
||
3
|
||
1 0 0 4 1
|
||
1.816261857632 0.188761140962
|
||
1.276080973196 -0.369963067889
|
||
0.357625259645 0.040426391726
|
||
0.104983867906 0.758642023434
|
||
2 1 1 2 1
|
||
1.452004855447 -0.035784958824
|
||
0.134092095999 0.562816469101
|
||
3 2 2 2 1
|
||
0.174417599045 1.058141103923
|
||
0.066102670644 0.463735415810
|
||
#
|
||
Ga qavg-vSZPs-GTH-q3 qavg-vSZPs-UZH-q3 qavg-vSZPs-q3
|
||
3
|
||
1 0 0 4 1
|
||
0.860991571100 -0.464817366499
|
||
0.165368864700 0.260903334321
|
||
0.262774947500 0.627211700899
|
||
0.070264478600 0.292703743828
|
||
2 1 1 4 1
|
||
1.063762237000 -0.282583827094
|
||
0.717573700900 0.273241251626
|
||
0.194059758000 0.430375052453
|
||
0.073242039800 0.238776145955
|
||
3 2 2 2 1
|
||
0.348543259100 0.373196870187
|
||
0.103332608600 0.596931735338
|
||
#
|
||
Ga qavg-vSZPs-GTH-q13 qavg-vSZPs-UZH-q13 qavg-vSZPs-q13
|
||
3
|
||
1 0 0 4 1
|
||
0.860991571100 -0.464817366499
|
||
0.165368864700 0.260903334321
|
||
0.262774947500 0.627211700899
|
||
0.070264478600 0.292703743828
|
||
2 1 1 4 1
|
||
1.063762237000 -0.282583827094
|
||
0.717573700900 0.273241251626
|
||
0.194059758000 0.430375052453
|
||
0.073242039800 0.238776145955
|
||
3 2 2 2 1
|
||
0.348543259100 0.373196870187
|
||
0.103332608600 0.596931735338
|
||
#
|
||
Ga qavg-vSZPs-GTH-q21 qavg-vSZPs-UZH-q21 qavg-vSZPs-q21
|
||
3
|
||
1 0 0 4 1
|
||
0.860991571100 -0.464817366499
|
||
0.165368864700 0.260903334321
|
||
0.262774947500 0.627211700899
|
||
0.070264478600 0.292703743828
|
||
2 1 1 4 1
|
||
1.063762237000 -0.282583827094
|
||
0.717573700900 0.273241251626
|
||
0.194059758000 0.430375052453
|
||
0.073242039800 0.238776145955
|
||
3 2 2 2 1
|
||
0.348543259100 0.373196870187
|
||
0.103332608600 0.596931735338
|
||
#
|
||
Ge qavg-vSZPs-GTH-q4 qavg-vSZPs-UZH-q4 qavg-vSZPs-q4
|
||
3
|
||
1 0 0 4 1
|
||
0.952618854400 -0.437230576299
|
||
0.287221432300 0.791010609827
|
||
0.023273208360 0.016418764836
|
||
0.074919505000 0.429888653990
|
||
2 1 1 4 1
|
||
1.247988132900 -0.330549604629
|
||
0.783191484500 0.313854070656
|
||
0.221360499200 0.752824611146
|
||
0.074948500900 0.351795896485
|
||
3 2 2 2 1
|
||
0.385285339700 0.478150816009
|
||
0.130814409700 0.595899531383
|
||
#
|
||
Ge qavg-vSZPs-GTH-q14 qavg-vSZPs-UZH-q14 qavg-vSZPs-q14
|
||
3
|
||
1 0 0 4 1
|
||
0.952618854400 -0.437230576299
|
||
0.287221432300 0.791010609827
|
||
0.023273208360 0.016418764836
|
||
0.074919505000 0.429888653990
|
||
2 1 1 4 1
|
||
1.247988132900 -0.330549604629
|
||
0.783191484500 0.313854070656
|
||
0.221360499200 0.752824611146
|
||
0.074948500900 0.351795896485
|
||
3 2 2 2 1
|
||
0.385285339700 0.478150816009
|
||
0.130814409700 0.595899531383
|
||
#
|
||
Ge qavg-vSZPs-GTH-q22 qavg-vSZPs-UZH-q22 qavg-vSZPs-q22
|
||
3
|
||
1 0 0 4 1
|
||
0.952618854400 -0.437230576299
|
||
0.287221432300 0.791010609827
|
||
0.023273208360 0.016418764836
|
||
0.074919505000 0.429888653990
|
||
2 1 1 4 1
|
||
1.247988132900 -0.330549604629
|
||
0.783191484500 0.313854070656
|
||
0.221360499200 0.752824611146
|
||
0.074948500900 0.351795896485
|
||
3 2 2 2 1
|
||
0.385285339700 0.478150816009
|
||
0.130814409700 0.595899531383
|
||
#
|
||
As qavg-vSZPs-GTH-q5 qavg-vSZPs-UZH-q5 qavg-vSZPs-q5
|
||
3
|
||
1 0 0 4 1
|
||
1.355536918544 0.124352254909
|
||
1.339229455626 0.141341373291
|
||
0.231036306717 0.052496826366
|
||
0.222769933553 -0.980409054831
|
||
2 1 1 4 1
|
||
1.433699989922 -0.296689979927
|
||
0.679285216179 0.402021484831
|
||
0.220706501456 0.894647159444
|
||
0.070959262708 0.320092785043
|
||
3 2 2 2 1
|
||
0.292951433876 1.150028494984
|
||
0.102487488450 0.411716917829
|
||
#
|
||
As qavg-vSZPs-GTH-q15 qavg-vSZPs-UZH-q15 qavg-vSZPs-q15
|
||
3
|
||
1 0 0 4 1
|
||
1.355536918544 0.124352254909
|
||
1.339229455626 0.141341373291
|
||
0.231036306717 0.052496826366
|
||
0.222769933553 -0.980409054831
|
||
2 1 1 4 1
|
||
1.433699989922 -0.296689979927
|
||
0.679285216179 0.402021484831
|
||
0.220706501456 0.894647159444
|
||
0.070959262708 0.320092785043
|
||
3 2 2 2 1
|
||
0.292951433876 1.150028494984
|
||
0.102487488450 0.411716917829
|
||
#
|
||
As qavg-vSZPs-GTH-q23 qavg-vSZPs-UZH-q23 qavg-vSZPs-q23
|
||
3
|
||
1 0 0 4 1
|
||
1.355536918544 0.124352254909
|
||
1.339229455626 0.141341373291
|
||
0.231036306717 0.052496826366
|
||
0.222769933553 -0.980409054831
|
||
2 1 1 4 1
|
||
1.433699989922 -0.296689979927
|
||
0.679285216179 0.402021484831
|
||
0.220706501456 0.894647159444
|
||
0.070959262708 0.320092785043
|
||
3 2 2 2 1
|
||
0.292951433876 1.150028494984
|
||
0.102487488450 0.411716917829
|
||
#
|
||
Se qavg-vSZPs-GTH-q6 qavg-vSZPs-UZH-q6 qavg-vSZPs-q6
|
||
3
|
||
1 0 0 4 1
|
||
1.110695091159 -0.568411586938
|
||
0.540519594984 0.696244496438
|
||
0.189799569120 0.395513256020
|
||
0.093867057816 0.151592026190
|
||
2 1 1 4 1
|
||
1.344042164244 -0.414076068748
|
||
0.997046773404 0.468922875082
|
||
0.285121841619 0.697231989240
|
||
0.100988073091 0.331020799816
|
||
3 2 2 2 1
|
||
0.318759764625 0.957261872143
|
||
0.123712744460 0.224153358612
|
||
#
|
||
Se qavg-vSZPs-GTH-q16 qavg-vSZPs-UZH-q16 qavg-vSZPs-q16
|
||
3
|
||
1 0 0 4 1
|
||
1.110695091159 -0.568411586938
|
||
0.540519594984 0.696244496438
|
||
0.189799569120 0.395513256020
|
||
0.093867057816 0.151592026190
|
||
2 1 1 4 1
|
||
1.344042164244 -0.414076068748
|
||
0.997046773404 0.468922875082
|
||
0.285121841619 0.697231989240
|
||
0.100988073091 0.331020799816
|
||
3 2 2 2 1
|
||
0.318759764625 0.957261872143
|
||
0.123712744460 0.224153358612
|
||
#
|
||
Se qavg-vSZPs-GTH-q24 qavg-vSZPs-UZH-q24 qavg-vSZPs-q24
|
||
3
|
||
1 0 0 4 1
|
||
1.110695091159 -0.568411586938
|
||
0.540519594984 0.696244496438
|
||
0.189799569120 0.395513256020
|
||
0.093867057816 0.151592026190
|
||
2 1 1 4 1
|
||
1.344042164244 -0.414076068748
|
||
0.997046773404 0.468922875082
|
||
0.285121841619 0.697231989240
|
||
0.100988073091 0.331020799816
|
||
3 2 2 2 1
|
||
0.318759764625 0.957261872143
|
||
0.123712744460 0.224153358612
|
||
#
|
||
Br qavg-vSZPs-GTH-q7 qavg-vSZPs-UZH-q7 qavg-vSZPs-q7
|
||
3
|
||
1 0 0 4 1
|
||
4.075628801803 0.179268337738
|
||
2.482832455991 -0.458896290100
|
||
0.367285805907 0.749892231690
|
||
0.127160947273 0.286319377228
|
||
2 1 1 4 1
|
||
1.869763319724 -0.249348996765
|
||
0.933208532331 0.344737662930
|
||
0.325249605230 0.783183494155
|
||
0.114382152041 0.455430639170
|
||
3 2 2 2 1
|
||
0.444376106860 0.770150267748
|
||
0.172148765172 0.622512423650
|
||
#
|
||
Br qavg-vSZPs-GTH-q17 qavg-vSZPs-UZH-q17 qavg-vSZPs-q17
|
||
3
|
||
1 0 0 4 1
|
||
4.075628801803 0.179268337738
|
||
2.482832455991 -0.458896290100
|
||
0.367285805907 0.749892231690
|
||
0.127160947273 0.286319377228
|
||
2 1 1 4 1
|
||
1.869763319724 -0.249348996765
|
||
0.933208532331 0.344737662930
|
||
0.325249605230 0.783183494155
|
||
0.114382152041 0.455430639170
|
||
3 2 2 2 1
|
||
0.444376106860 0.770150267748
|
||
0.172148765172 0.622512423650
|
||
#
|
||
Br qavg-vSZPs-GTH-q25 qavg-vSZPs-UZH-q25 qavg-vSZPs-q25
|
||
3
|
||
1 0 0 4 1
|
||
4.075628801803 0.179268337738
|
||
2.482832455991 -0.458896290100
|
||
0.367285805907 0.749892231690
|
||
0.127160947273 0.286319377228
|
||
2 1 1 4 1
|
||
1.869763319724 -0.249348996765
|
||
0.933208532331 0.344737662930
|
||
0.325249605230 0.783183494155
|
||
0.114382152041 0.455430639170
|
||
3 2 2 2 1
|
||
0.444376106860 0.770150267748
|
||
0.172148765172 0.622512423650
|
||
#
|
||
Kr qavg-vSZPs-GTH-q8 qavg-vSZPs-UZH-q8 qavg-vSZPs-q8
|
||
3
|
||
1 0 0 4 1
|
||
1.558644141642 -0.443462377378
|
||
0.525430167536 0.801951488653
|
||
0.174761255585 0.313906958588
|
||
0.080015588014 0.037233469925
|
||
2 1 1 4 1
|
||
2.365779640980 -0.180657839308
|
||
0.757586844386 0.495920199569
|
||
0.297659744157 0.757835808026
|
||
0.115027844456 0.260760010048
|
||
3 2 2 2 1
|
||
0.538121147172 0.526070977606
|
||
0.189494522095 0.881069893548
|
||
#
|
||
Kr qavg-vSZPs-GTH-q18 qavg-vSZPs-UZH-q18 qavg-vSZPs-q18
|
||
3
|
||
1 0 0 4 1
|
||
1.558644141642 -0.443462377378
|
||
0.525430167536 0.801951488653
|
||
0.174761255585 0.313906958588
|
||
0.080015588014 0.037233469925
|
||
2 1 1 4 1
|
||
2.365779640980 -0.180657839308
|
||
0.757586844386 0.495920199569
|
||
0.297659744157 0.757835808026
|
||
0.115027844456 0.260760010048
|
||
3 2 2 2 1
|
||
0.538121147172 0.526070977606
|
||
0.189494522095 0.881069893548
|
||
#
|
||
Kr qavg-vSZPs-GTH-q26 qavg-vSZPs-UZH-q26 qavg-vSZPs-q26
|
||
3
|
||
1 0 0 4 1
|
||
1.558644141642 -0.443462377378
|
||
0.525430167536 0.801951488653
|
||
0.174761255585 0.313906958588
|
||
0.080015588014 0.037233469925
|
||
2 1 1 4 1
|
||
2.365779640980 -0.180657839308
|
||
0.757586844386 0.495920199569
|
||
0.297659744157 0.757835808026
|
||
0.115027844456 0.260760010048
|
||
3 2 2 2 1
|
||
0.538121147172 0.526070977606
|
||
0.189494522095 0.881069893548
|
||
#
|
||
Rb qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1
|
||
3
|
||
1 0 0 4 1
|
||
0.548413505436 0.268462208801
|
||
0.343011884031 -0.556854834778
|
||
0.035770178930 0.459318405648
|
||
0.019364337401 0.121690269088
|
||
2 1 1 3 1
|
||
0.172100939212 -0.132130983525
|
||
0.082104585014 0.122406281337
|
||
0.022207181981 0.396276376545
|
||
3 2 2 1 1
|
||
0.179203700511 1.000000000000
|
||
#
|
||
Rb qavg-vSZPs-GTH-q9 qavg-vSZPs-UZH-q9 qavg-vSZPs-q9
|
||
3
|
||
1 0 0 4 1
|
||
0.548413505436 0.268462208801
|
||
0.343011884031 -0.556854834778
|
||
0.035770178930 0.459318405648
|
||
0.019364337401 0.121690269088
|
||
2 1 1 3 1
|
||
0.172100939212 -0.132130983525
|
||
0.082104585014 0.122406281337
|
||
0.022207181981 0.396276376545
|
||
3 2 2 1 1
|
||
0.179203700511 1.000000000000
|
||
#
|
||
Sr qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2
|
||
3
|
||
1 0 0 4 1
|
||
0.641341413137 0.255757888447
|
||
0.395649206365 -0.585478048273
|
||
0.054627187909 0.748964777207
|
||
0.025763729601 -0.071321698835
|
||
2 1 1 3 1
|
||
0.199056529314 -0.367196358364
|
||
0.098764715209 0.424289627267
|
||
0.027205854093 0.202625679927
|
||
3 2 2 1 1
|
||
0.283640964447 1.000000000000
|
||
#
|
||
Sr qavg-vSZPs-GTH-q10 qavg-vSZPs-UZH-q10 qavg-vSZPs-q10
|
||
3
|
||
1 0 0 4 1
|
||
0.641341413137 0.255757888447
|
||
0.395649206365 -0.585478048273
|
||
0.054627187909 0.748964777207
|
||
0.025763729601 -0.071321698835
|
||
2 1 1 3 1
|
||
0.199056529314 -0.367196358364
|
||
0.098764715209 0.424289627267
|
||
0.027205854093 0.202625679927
|
||
3 2 2 1 1
|
||
0.283640964447 1.000000000000
|
||
#
|
||
Y qavg-vSZPs-GTH-q3 qavg-vSZPs-UZH-q3 qavg-vSZPs-q3
|
||
3
|
||
1 0 0 4 1
|
||
0.228057547385 -0.635433565928
|
||
0.139498521878 0.602064219523
|
||
0.045781719833 0.047890092174
|
||
0.037948949679 0.034170776307
|
||
2 1 1 2 1
|
||
0.338124609347 -0.156809989741
|
||
0.076330544973 0.281797144668
|
||
3 2 2 4 1
|
||
10.706415117534 -0.006426927844
|
||
1.026717772917 0.293249490863
|
||
0.339610758316 0.685710578706
|
||
0.110478019326 0.391189361982
|
||
#
|
||
Y qavg-vSZPs-GTH-q11 qavg-vSZPs-UZH-q11 qavg-vSZPs-q11
|
||
3
|
||
1 0 0 4 1
|
||
0.228057547385 -0.635433565928
|
||
0.139498521878 0.602064219523
|
||
0.045781719833 0.047890092174
|
||
0.037948949679 0.034170776307
|
||
2 1 1 2 1
|
||
0.338124609347 -0.156809989741
|
||
0.076330544973 0.281797144668
|
||
3 2 2 4 1
|
||
10.706415117534 -0.006426927844
|
||
1.026717772917 0.293249490863
|
||
0.339610758316 0.685710578706
|
||
0.110478019326 0.391189361982
|
||
#
|
||
Zr qavg-vSZPs-GTH-q4 qavg-vSZPs-UZH-q4 qavg-vSZPs-q4
|
||
3
|
||
1 0 0 4 1
|
||
0.254070051258 -0.502502233753
|
||
0.052878330805 0.097584549638
|
||
0.142730345041 0.543544909722
|
||
0.037264337258 0.095942153162
|
||
2 1 1 2 1
|
||
0.411420979545 -0.070946097752
|
||
0.077427123684 0.354708059511
|
||
3 2 2 4 1
|
||
1.157638215681 -0.014163088377
|
||
1.143506967950 0.359721352754
|
||
0.394044505892 0.694183525639
|
||
0.127221087224 0.430353405810
|
||
#
|
||
Zr qavg-vSZPs-GTH-q12 qavg-vSZPs-UZH-q12 qavg-vSZPs-q12
|
||
3
|
||
1 0 0 4 1
|
||
0.254070051258 -0.502502233753
|
||
0.052878330805 0.097584549638
|
||
0.142730345041 0.543544909722
|
||
0.037264337258 0.095942153162
|
||
2 1 1 2 1
|
||
0.411420979545 -0.070946097752
|
||
0.077427123684 0.354708059511
|
||
3 2 2 4 1
|
||
1.157638215681 -0.014163088377
|
||
1.143506967950 0.359721352754
|
||
0.394044505892 0.694183525639
|
||
0.127221087224 0.430353405810
|
||
#
|
||
Nb qavg-vSZPs-GTH-q5 qavg-vSZPs-UZH-q5 qavg-vSZPs-q5
|
||
3
|
||
1 0 0 4 1
|
||
0.322999428810 -0.445399890853
|
||
0.034054507659 0.101327499590
|
||
0.125230160844 0.605379709719
|
||
0.043193108709 -0.088196536481
|
||
2 1 1 2 1
|
||
0.436114136167 -0.093422658144
|
||
0.088329193395 0.346527854055
|
||
3 2 2 4 1
|
||
11.819017933915 -0.011007634324
|
||
1.381102615278 0.370601761102
|
||
0.492583945483 0.754147035928
|
||
0.161859540423 0.478318625239
|
||
#
|
||
Nb qavg-vSZPs-GTH-q13 qavg-vSZPs-UZH-q13 qavg-vSZPs-q13
|
||
3
|
||
1 0 0 4 1
|
||
0.322999428810 -0.445399890853
|
||
0.034054507659 0.101327499590
|
||
0.125230160844 0.605379709719
|
||
0.043193108709 -0.088196536481
|
||
2 1 1 2 1
|
||
0.436114136167 -0.093422658144
|
||
0.088329193395 0.346527854055
|
||
3 2 2 4 1
|
||
11.819017933915 -0.011007634324
|
||
1.381102615278 0.370601761102
|
||
0.492583945483 0.754147035928
|
||
0.161859540423 0.478318625239
|
||
#
|
||
Mo qavg-vSZPs-GTH-q6 qavg-vSZPs-UZH-q6 qavg-vSZPs-q6
|
||
3
|
||
1 0 0 4 1
|
||
0.354668195175 -0.426688341402
|
||
0.115770628106 0.780186103277
|
||
0.042858965317 -0.015937289778
|
||
0.032345663019 -0.021128993558
|
||
2 1 1 2 1
|
||
0.503080705442 -0.151704128204
|
||
0.102301049893 0.459915182598
|
||
3 2 2 4 1
|
||
14.201344077694 -0.010752018682
|
||
1.599112282209 0.372692908669
|
||
0.592739052347 0.749863692999
|
||
0.196496561967 0.534313886641
|
||
#
|
||
Mo qavg-vSZPs-GTH-q14 qavg-vSZPs-UZH-q14 qavg-vSZPs-q14
|
||
3
|
||
1 0 0 4 1
|
||
0.354668195175 -0.426688341402
|
||
0.115770628106 0.780186103277
|
||
0.042858965317 -0.015937289778
|
||
0.032345663019 -0.021128993558
|
||
2 1 1 2 1
|
||
0.503080705442 -0.151704128204
|
||
0.102301049893 0.459915182598
|
||
3 2 2 4 1
|
||
14.201344077694 -0.010752018682
|
||
1.599112282209 0.372692908669
|
||
0.592739052347 0.749863692999
|
||
0.196496561967 0.534313886641
|
||
#
|
||
Tc qavg-vSZPs-GTH-q7 qavg-vSZPs-UZH-q7 qavg-vSZPs-q7
|
||
3
|
||
1 0 0 4 1
|
||
0.411824979213 -0.438427569711
|
||
0.169654282335 0.410313036934
|
||
0.837211832727 0.025932210275
|
||
0.056838367880 0.161978973801
|
||
2 1 1 2 1
|
||
0.457534271144 -0.194849299085
|
||
0.143794587181 0.345897170253
|
||
3 2 2 4 1
|
||
19.123736078614 -0.008513761100
|
||
1.789833088406 0.386748288375
|
||
0.677205043260 0.760909068491
|
||
0.225224275438 0.530318475109
|
||
#
|
||
Tc qavg-vSZPs-GTH-q15 qavg-vSZPs-UZH-q15 qavg-vSZPs-q15
|
||
3
|
||
1 0 0 4 1
|
||
0.411824979213 -0.438427569711
|
||
0.169654282335 0.410313036934
|
||
0.837211832727 0.025932210275
|
||
0.056838367880 0.161978973801
|
||
2 1 1 2 1
|
||
0.457534271144 -0.194849299085
|
||
0.143794587181 0.345897170253
|
||
3 2 2 4 1
|
||
19.123736078614 -0.008513761100
|
||
1.789833088406 0.386748288375
|
||
0.677205043260 0.760909068491
|
||
0.225224275438 0.530318475109
|
||
#
|
||
Ru qavg-vSZPs-GTH-q8 qavg-vSZPs-UZH-q8 qavg-vSZPs-q8
|
||
3
|
||
1 0 0 4 1
|
||
0.475952949303 -0.339349575795
|
||
0.093974561964 0.855346579860
|
||
0.090805975878 0.025221245750
|
||
0.032173086614 -0.019419707967
|
||
2 1 1 2 1
|
||
0.601610812074 -0.140379103424
|
||
0.108278454012 0.603752996238
|
||
3 2 2 4 1
|
||
17.724072088063 -0.010924289126
|
||
1.931966216208 0.411346450832
|
||
0.729802293556 0.751385978202
|
||
0.240312768105 0.500921733087
|
||
#
|
||
Ru qavg-vSZPs-GTH-q16 qavg-vSZPs-UZH-q16 qavg-vSZPs-q16
|
||
3
|
||
1 0 0 4 1
|
||
0.475952949303 -0.339349575795
|
||
0.093974561964 0.855346579860
|
||
0.090805975878 0.025221245750
|
||
0.032173086614 -0.019419707967
|
||
2 1 1 2 1
|
||
0.601610812074 -0.140379103424
|
||
0.108278454012 0.603752996238
|
||
3 2 2 4 1
|
||
17.724072088063 -0.010924289126
|
||
1.931966216208 0.411346450832
|
||
0.729802293556 0.751385978202
|
||
0.240312768105 0.500921733087
|
||
#
|
||
Rh qavg-vSZPs-GTH-q9 qavg-vSZPs-UZH-q9 qavg-vSZPs-q9
|
||
3
|
||
1 0 0 4 1
|
||
0.464819889439 -0.637889531302
|
||
0.164433770704 0.829940720983
|
||
0.100904129162 0.084200609617
|
||
0.047463719565 0.168580617555
|
||
2 1 1 2 1
|
||
0.602823706696 -0.212161652848
|
||
0.109238006563 1.010365696426
|
||
3 2 2 4 1
|
||
23.138661785208 -0.007964991971
|
||
2.272566213961 0.317841231895
|
||
0.901383961426 0.657566994788
|
||
0.298824161569 0.482595647794
|
||
#
|
||
Rh qavg-vSZPs-GTH-q17 qavg-vSZPs-UZH-q17 qavg-vSZPs-q17
|
||
3
|
||
1 0 0 4 1
|
||
0.464819889439 -0.637889531302
|
||
0.164433770704 0.829940720983
|
||
0.100904129162 0.084200609617
|
||
0.047463719565 0.168580617555
|
||
2 1 1 2 1
|
||
0.602823706696 -0.212161652848
|
||
0.109238006563 1.010365696426
|
||
3 2 2 4 1
|
||
23.138661785208 -0.007964991971
|
||
2.272566213961 0.317841231895
|
||
0.901383961426 0.657566994788
|
||
0.298824161569 0.482595647794
|
||
#
|
||
Pd qavg-vSZPs-GTH-q10 qavg-vSZPs-UZH-q10 qavg-vSZPs-q10
|
||
3
|
||
1 0 0 4 1
|
||
0.482733435659 -0.390744174258
|
||
0.199227919844 0.192987410293
|
||
0.085665714157 0.875732111523
|
||
0.023722167335 0.177435280288
|
||
2 1 1 2 1
|
||
0.675119979926 -0.122966566473
|
||
0.090681287887 1.026357938044
|
||
3 2 2 4 1
|
||
21.570970292885 -0.010487117564
|
||
2.245807205928 0.463786834494
|
||
0.838566977733 0.770412545229
|
||
0.257251074051 0.503700307123
|
||
#
|
||
Pd qavg-vSZPs-GTH-q18 qavg-vSZPs-UZH-q18 qavg-vSZPs-q18
|
||
3
|
||
1 0 0 4 1
|
||
0.482733435659 -0.390744174258
|
||
0.199227919844 0.192987410293
|
||
0.085665714157 0.875732111523
|
||
0.023722167335 0.177435280288
|
||
2 1 1 2 1
|
||
0.675119979926 -0.122966566473
|
||
0.090681287887 1.026357938044
|
||
3 2 2 4 1
|
||
21.570970292885 -0.010487117564
|
||
2.245807205928 0.463786834494
|
||
0.838566977733 0.770412545229
|
||
0.257251074051 0.503700307123
|
||
#
|
||
Ag qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1
|
||
3
|
||
1 0 0 4 1
|
||
0.529928366754 -0.367041673516
|
||
0.138422561742 0.631627174371
|
||
0.052832951127 0.133666558054
|
||
0.041134751203 0.129495696799
|
||
2 1 1 2 1
|
||
0.787624914478 -0.093725320300
|
||
0.103778104970 0.657729533183
|
||
3 2 2 4 1
|
||
20.431377292361 -0.013321291294
|
||
2.473272722244 0.453955283091
|
||
0.955388084331 0.748661541589
|
||
0.306153222354 0.480659981900
|
||
#
|
||
Ag qavg-vSZPs-GTH-q11 qavg-vSZPs-UZH-q11 qavg-vSZPs-q11
|
||
3
|
||
1 0 0 4 1
|
||
0.529928366754 -0.367041673516
|
||
0.138422561742 0.631627174371
|
||
0.052832951127 0.133666558054
|
||
0.041134751203 0.129495696799
|
||
2 1 1 2 1
|
||
0.787624914478 -0.093725320300
|
||
0.103778104970 0.657729533183
|
||
3 2 2 4 1
|
||
20.431377292361 -0.013321291294
|
||
2.473272722244 0.453955283091
|
||
0.955388084331 0.748661541589
|
||
0.306153222354 0.480659981900
|
||
#
|
||
Ag qavg-vSZPs-GTH-q19 qavg-vSZPs-UZH-q19 qavg-vSZPs-q19
|
||
3
|
||
1 0 0 4 1
|
||
0.529928366754 -0.367041673516
|
||
0.138422561742 0.631627174371
|
||
0.052832951127 0.133666558054
|
||
0.041134751203 0.129495696799
|
||
2 1 1 2 1
|
||
0.787624914478 -0.093725320300
|
||
0.103778104970 0.657729533183
|
||
3 2 2 4 1
|
||
20.431377292361 -0.013321291294
|
||
2.473272722244 0.453955283091
|
||
0.955388084331 0.748661541589
|
||
0.306153222354 0.480659981900
|
||
#
|
||
Cd qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2
|
||
3
|
||
1 0 0 4 1
|
||
0.457207759759 -0.509580431045
|
||
0.102435643093 0.032552837535
|
||
0.215762471202 0.658365289831
|
||
0.057972409558 0.277410008785
|
||
2 1 1 2 1
|
||
0.095398066347 0.517401991861
|
||
0.037173354603 0.047316878897
|
||
3 2 2 2 1
|
||
0.097948838363 0.676929888658
|
||
0.047243138759 -0.022465709921
|
||
#
|
||
Cd qavg-vSZPs-GTH-q12 qavg-vSZPs-UZH-q12 qavg-vSZPs-q12
|
||
3
|
||
1 0 0 4 1
|
||
0.457207759759 -0.509580431045
|
||
0.102435643093 0.032552837535
|
||
0.215762471202 0.658365289831
|
||
0.057972409558 0.277410008785
|
||
2 1 1 2 1
|
||
0.095398066347 0.517401991861
|
||
0.037173354603 0.047316878897
|
||
3 2 2 2 1
|
||
0.097948838363 0.676929888658
|
||
0.047243138759 -0.022465709921
|
||
#
|
||
Cd qavg-vSZPs-GTH-q20 qavg-vSZPs-UZH-q20 qavg-vSZPs-q20
|
||
3
|
||
1 0 0 4 1
|
||
0.457207759759 -0.509580431045
|
||
0.102435643093 0.032552837535
|
||
0.215762471202 0.658365289831
|
||
0.057972409558 0.277410008785
|
||
2 1 1 2 1
|
||
0.095398066347 0.517401991861
|
||
0.037173354603 0.047316878897
|
||
3 2 2 2 1
|
||
0.097948838363 0.676929888658
|
||
0.047243138759 -0.022465709921
|
||
#
|
||
In qavg-vSZPs-GTH-q3 qavg-vSZPs-UZH-q3 qavg-vSZPs-q3
|
||
3
|
||
1 0 0 4 1
|
||
0.520634207891 -0.451363128565
|
||
0.319616240584 0.203402860653
|
||
0.169439227235 0.524788115479
|
||
0.054154215416 0.089335961654
|
||
2 1 1 4 1
|
||
1.434291894766 0.249828744036
|
||
1.184085429231 -0.374980730469
|
||
0.198690934063 0.402286785201
|
||
0.062976917781 0.225051325047
|
||
3 2 2 2 1
|
||
0.105046978925 0.711599585177
|
||
0.076152395899 0.022961584586
|
||
#
|
||
In qavg-vSZPs-GTH-q13 qavg-vSZPs-UZH-q13 qavg-vSZPs-q13
|
||
3
|
||
1 0 0 4 1
|
||
0.520634207891 -0.451363128565
|
||
0.319616240584 0.203402860653
|
||
0.169439227235 0.524788115479
|
||
0.054154215416 0.089335961654
|
||
2 1 1 4 1
|
||
1.434291894766 0.249828744036
|
||
1.184085429231 -0.374980730469
|
||
0.198690934063 0.402286785201
|
||
0.062976917781 0.225051325047
|
||
3 2 2 2 1
|
||
0.105046978925 0.711599585177
|
||
0.076152395899 0.022961584586
|
||
#
|
||
In qavg-vSZPs-GTH-q21 qavg-vSZPs-UZH-q21 qavg-vSZPs-q21
|
||
3
|
||
1 0 0 4 1
|
||
0.520634207891 -0.451363128565
|
||
0.319616240584 0.203402860653
|
||
0.169439227235 0.524788115479
|
||
0.054154215416 0.089335961654
|
||
2 1 1 4 1
|
||
1.434291894766 0.249828744036
|
||
1.184085429231 -0.374980730469
|
||
0.198690934063 0.402286785201
|
||
0.062976917781 0.225051325047
|
||
3 2 2 2 1
|
||
0.105046978925 0.711599585177
|
||
0.076152395899 0.022961584586
|
||
#
|
||
Sn qavg-vSZPs-GTH-q4 qavg-vSZPs-UZH-q4 qavg-vSZPs-q4
|
||
3
|
||
1 0 0 4 1
|
||
0.634748186800 -0.551985130629
|
||
0.402185199546 0.217189362725
|
||
0.201172161989 0.711765653954
|
||
0.054913352585 0.242314051813
|
||
2 1 1 4 1
|
||
1.029879803862 -0.201962052917
|
||
0.234365817247 0.786786267968
|
||
0.083964281013 0.541629643861
|
||
0.052655419447 0.002145450139
|
||
3 2 2 2 1
|
||
0.195862055017 0.665995086815
|
||
0.096024048479 0.306833803940
|
||
#
|
||
Sn qavg-vSZPs-GTH-q14 qavg-vSZPs-UZH-q14 qavg-vSZPs-q14
|
||
3
|
||
1 0 0 4 1
|
||
0.634748186800 -0.551985130629
|
||
0.402185199546 0.217189362725
|
||
0.201172161989 0.711765653954
|
||
0.054913352585 0.242314051813
|
||
2 1 1 4 1
|
||
1.029879803862 -0.201962052917
|
||
0.234365817247 0.786786267968
|
||
0.083964281013 0.541629643861
|
||
0.052655419447 0.002145450139
|
||
3 2 2 2 1
|
||
0.195862055017 0.665995086815
|
||
0.096024048479 0.306833803940
|
||
#
|
||
Sn qavg-vSZPs-GTH-q22 qavg-vSZPs-UZH-q22 qavg-vSZPs-q22
|
||
3
|
||
1 0 0 4 1
|
||
0.634748186800 -0.551985130629
|
||
0.402185199546 0.217189362725
|
||
0.201172161989 0.711765653954
|
||
0.054913352585 0.242314051813
|
||
2 1 1 4 1
|
||
1.029879803862 -0.201962052917
|
||
0.234365817247 0.786786267968
|
||
0.083964281013 0.541629643861
|
||
0.052655419447 0.002145450139
|
||
3 2 2 2 1
|
||
0.195862055017 0.665995086815
|
||
0.096024048479 0.306833803940
|
||
#
|
||
Sb qavg-vSZPs-GTH-q5 qavg-vSZPs-UZH-q5 qavg-vSZPs-q5
|
||
3
|
||
1 0 0 4 1
|
||
0.588623084675 -0.722132926631
|
||
0.362795381781 0.357441005679
|
||
0.366614719335 0.489703082908
|
||
0.096054466731 0.372037982775
|
||
2 1 1 4 1
|
||
0.765700233873 -0.425644550639
|
||
0.439431720303 0.527304867358
|
||
0.153128431314 0.677463338153
|
||
0.052201520981 0.114327532454
|
||
3 2 2 2 1
|
||
0.189750250411 0.982926661437
|
||
0.183577052216 0.084061834185
|
||
#
|
||
Sb qavg-vSZPs-GTH-q15 qavg-vSZPs-UZH-q15 qavg-vSZPs-q15
|
||
3
|
||
1 0 0 4 1
|
||
0.588623084675 -0.722132926631
|
||
0.362795381781 0.357441005679
|
||
0.366614719335 0.489703082908
|
||
0.096054466731 0.372037982775
|
||
2 1 1 4 1
|
||
0.765700233873 -0.425644550639
|
||
0.439431720303 0.527304867358
|
||
0.153128431314 0.677463338153
|
||
0.052201520981 0.114327532454
|
||
3 2 2 2 1
|
||
0.189750250411 0.982926661437
|
||
0.183577052216 0.084061834185
|
||
#
|
||
Sb qavg-vSZPs-GTH-q23 qavg-vSZPs-UZH-q23 qavg-vSZPs-q23
|
||
3
|
||
1 0 0 4 1
|
||
0.588623084675 -0.722132926631
|
||
0.362795381781 0.357441005679
|
||
0.366614719335 0.489703082908
|
||
0.096054466731 0.372037982775
|
||
2 1 1 4 1
|
||
0.765700233873 -0.425644550639
|
||
0.439431720303 0.527304867358
|
||
0.153128431314 0.677463338153
|
||
0.052201520981 0.114327532454
|
||
3 2 2 2 1
|
||
0.189750250411 0.982926661437
|
||
0.183577052216 0.084061834185
|
||
#
|
||
Te qavg-vSZPs-GTH-q6 qavg-vSZPs-UZH-q6 qavg-vSZPs-q6
|
||
3
|
||
1 0 0 4 1
|
||
0.799656035738 -0.562742057582
|
||
0.454763781620 0.136698207564
|
||
0.324240760616 0.692554713288
|
||
0.105790521897 0.408983143750
|
||
2 1 1 4 1
|
||
0.809020757214 -0.488702414208
|
||
0.503551344010 0.585015569619
|
||
0.175067269874 0.613929290647
|
||
0.066196153055 0.162069274636
|
||
3 2 2 2 1
|
||
0.187808183780 1.000246311298
|
||
0.028427868921 0.160010444992
|
||
#
|
||
Te qavg-vSZPs-GTH-q16 qavg-vSZPs-UZH-q16 qavg-vSZPs-q16
|
||
3
|
||
1 0 0 4 1
|
||
0.799656035738 -0.562742057582
|
||
0.454763781620 0.136698207564
|
||
0.324240760616 0.692554713288
|
||
0.105790521897 0.408983143750
|
||
2 1 1 4 1
|
||
0.809020757214 -0.488702414208
|
||
0.503551344010 0.585015569619
|
||
0.175067269874 0.613929290647
|
||
0.066196153055 0.162069274636
|
||
3 2 2 2 1
|
||
0.187808183780 1.000246311298
|
||
0.028427868921 0.160010444992
|
||
#
|
||
Te qavg-vSZPs-GTH-q24 qavg-vSZPs-UZH-q24 qavg-vSZPs-q24
|
||
3
|
||
1 0 0 4 1
|
||
0.799656035738 -0.562742057582
|
||
0.454763781620 0.136698207564
|
||
0.324240760616 0.692554713288
|
||
0.105790521897 0.408983143750
|
||
2 1 1 4 1
|
||
0.809020757214 -0.488702414208
|
||
0.503551344010 0.585015569619
|
||
0.175067269874 0.613929290647
|
||
0.066196153055 0.162069274636
|
||
3 2 2 2 1
|
||
0.187808183780 1.000246311298
|
||
0.028427868921 0.160010444992
|
||
#
|
||
I qavg-vSZPs-GTH-q7 qavg-vSZPs-UZH-q7 qavg-vSZPs-q7
|
||
3
|
||
1 0 0 4 1
|
||
2.539748656860 0.300465841167
|
||
1.648499440334 -0.632409230262
|
||
0.303299221548 0.622569143001
|
||
0.121657635837 0.345022579663
|
||
2 1 1 4 1
|
||
0.915471660957 -0.556432048523
|
||
0.685667913333 0.611751728159
|
||
0.212021157855 0.506711379889
|
||
0.084649382212 0.209583459706
|
||
3 2 2 2 1
|
||
0.256213273661 0.912239436440
|
||
0.165690818410 0.461262306755
|
||
#
|
||
I qavg-vSZPs-GTH-q17 qavg-vSZPs-UZH-q17 qavg-vSZPs-q17
|
||
3
|
||
1 0 0 4 1
|
||
2.539748656860 0.300465841167
|
||
1.648499440334 -0.632409230262
|
||
0.303299221548 0.622569143001
|
||
0.121657635837 0.345022579663
|
||
2 1 1 4 1
|
||
0.915471660957 -0.556432048523
|
||
0.685667913333 0.611751728159
|
||
0.212021157855 0.506711379889
|
||
0.084649382212 0.209583459706
|
||
3 2 2 2 1
|
||
0.256213273661 0.912239436440
|
||
0.165690818410 0.461262306755
|
||
#
|
||
I qavg-vSZPs-GTH-q25 qavg-vSZPs-UZH-q25 qavg-vSZPs-q25
|
||
3
|
||
1 0 0 4 1
|
||
2.539748656860 0.300465841167
|
||
1.648499440334 -0.632409230262
|
||
0.303299221548 0.622569143001
|
||
0.121657635837 0.345022579663
|
||
2 1 1 4 1
|
||
0.915471660957 -0.556432048523
|
||
0.685667913333 0.611751728159
|
||
0.212021157855 0.506711379889
|
||
0.084649382212 0.209583459706
|
||
3 2 2 2 1
|
||
0.256213273661 0.912239436440
|
||
0.165690818410 0.461262306755
|
||
#
|
||
Xe qavg-vSZPs-GTH-q8 qavg-vSZPs-UZH-q8 qavg-vSZPs-q8
|
||
3
|
||
1 0 0 4 1
|
||
0.884582750100 -0.594068843798
|
||
0.429399585500 0.635308969585
|
||
0.210187016700 0.487203424206
|
||
0.084426833800 0.073197819834
|
||
2 1 1 4 1
|
||
0.955338484500 -0.625628230488
|
||
0.792794507000 0.680061477108
|
||
0.234748385000 0.352641199992
|
||
0.098258971500 0.102463159412
|
||
3 2 2 2 1
|
||
0.248954215200 0.838764505642
|
||
0.069005311200 0.416343242385
|
||
#
|
||
Xe qavg-vSZPs-GTH-q18 qavg-vSZPs-UZH-q18 qavg-vSZPs-q18
|
||
3
|
||
1 0 0 4 1
|
||
0.884582750100 -0.594068843798
|
||
0.429399585500 0.635308969585
|
||
0.210187016700 0.487203424206
|
||
0.084426833800 0.073197819834
|
||
2 1 1 4 1
|
||
0.955338484500 -0.625628230488
|
||
0.792794507000 0.680061477108
|
||
0.234748385000 0.352641199992
|
||
0.098258971500 0.102463159412
|
||
3 2 2 2 1
|
||
0.248954215200 0.838764505642
|
||
0.069005311200 0.416343242385
|
||
#
|
||
Xe qavg-vSZPs-GTH-q26 qavg-vSZPs-UZH-q26 qavg-vSZPs-q26
|
||
3
|
||
1 0 0 4 1
|
||
0.884582750100 -0.594068843798
|
||
0.429399585500 0.635308969585
|
||
0.210187016700 0.487203424206
|
||
0.084426833800 0.073197819834
|
||
2 1 1 4 1
|
||
0.955338484500 -0.625628230488
|
||
0.792794507000 0.680061477108
|
||
0.234748385000 0.352641199992
|
||
0.098258971500 0.102463159412
|
||
3 2 2 2 1
|
||
0.248954215200 0.838764505642
|
||
0.069005311200 0.416343242385
|
||
#
|
||
Cs qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1
|
||
3
|
||
1 0 0 4 1
|
||
0.348886016700 0.558909650066
|
||
0.291984597000 -0.721472663690
|
||
0.023505650500 0.393002682008
|
||
0.021227823900 -0.130611627934
|
||
2 1 1 3 1
|
||
0.121114670300 -0.308962826435
|
||
0.090376832900 0.189628784705
|
||
0.021432291300 0.418955088780
|
||
3 2 2 1 1
|
||
0.071371286820 1.000000000000
|
||
#
|
||
Cs qavg-vSZPs-GTH-q9 qavg-vSZPs-UZH-q9 qavg-vSZPs-q9
|
||
3
|
||
1 0 0 4 1
|
||
0.348886016700 0.558909650066
|
||
0.291984597000 -0.721472663690
|
||
0.023505650500 0.393002682008
|
||
0.021227823900 -0.130611627934
|
||
2 1 1 3 1
|
||
0.121114670300 -0.308962826435
|
||
0.090376832900 0.189628784705
|
||
0.021432291300 0.418955088780
|
||
3 2 2 1 1
|
||
0.071371286820 1.000000000000
|
||
#
|
||
Ba qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2
|
||
3
|
||
1 0 0 4 1
|
||
0.411348556512 0.474681138447
|
||
0.339130280962 -0.645558893362
|
||
0.035056206115 0.561577126799
|
||
0.025155131224 -0.263565655098
|
||
2 1 1 3 1
|
||
0.129169933859 -0.665976886341
|
||
0.102460964711 0.597513395744
|
||
0.025963780812 0.131802068706
|
||
3 2 2 1 1
|
||
0.191944631434 1.000000000000
|
||
#
|
||
Ba qavg-vSZPs-GTH-q10 qavg-vSZPs-UZH-q10 qavg-vSZPs-q10
|
||
3
|
||
1 0 0 4 1
|
||
0.411348556512 0.474681138447
|
||
0.339130280962 -0.645558893362
|
||
0.035056206115 0.561577126799
|
||
0.025155131224 -0.263565655098
|
||
2 1 1 3 1
|
||
0.129169933859 -0.665976886341
|
||
0.102460964711 0.597513395744
|
||
0.025963780812 0.131802068706
|
||
3 2 2 1 1
|
||
0.191944631434 1.000000000000
|
||
#
|
||
La qavg-vSZPs-GTH-q11 qavg-vSZPs-UZH-q11 qavg-vSZPs-q11
|
||
3
|
||
1 0 0 4 1
|
||
0.510447541004 0.073342965620
|
||
0.232568991657 -0.508450352357
|
||
0.093461369063 0.332510208177
|
||
0.036881509530 0.018895127757
|
||
2 1 1 2 1
|
||
0.185878523485 -0.318180419305
|
||
0.065415528843 0.199958311512
|
||
3 2 2 4 1
|
||
3.457127555562 -0.013807439673
|
||
0.429709520935 0.525124064555
|
||
0.174798868880 0.580619039822
|
||
0.069780167371 0.148642584976
|
||
#
|
||
Hf qavg-vSZPs-GTH-q12 qavg-vSZPs-UZH-q12 qavg-vSZPs-q12
|
||
3
|
||
1 0 0 4 1
|
||
0.724514793619 0.111046077754
|
||
0.433429726025 -0.477009688688
|
||
0.112921100437 0.587319808481
|
||
0.037983414036 0.224018311038
|
||
2 1 1 2 1
|
||
0.462647522128 -0.106538736641
|
||
0.083340618281 0.497291888140
|
||
3 2 2 4 1
|
||
7.192840361706 -0.011652403011
|
||
0.895852760330 0.422171712606
|
||
0.308172842792 0.712345792990
|
||
0.097876721645 0.323133623996
|
||
#
|
||
Ta qavg-vSZPs-GTH-q5 qavg-vSZPs-UZH-q5 qavg-vSZPs-q5
|
||
3
|
||
1 0 0 4 1
|
||
0.491688555314 -0.932480925231
|
||
0.544421204664 0.672710834284
|
||
0.145856926284 0.391817169652
|
||
0.039254018382 0.045875316266
|
||
2 1 1 2 1
|
||
0.416518710018 -0.257612345589
|
||
0.103483422093 0.923721038230
|
||
3 2 2 4 1
|
||
6.748241543501 -0.021510356403
|
||
0.962005182672 0.631656210633
|
||
0.338464077394 0.973648761187
|
||
0.109300172147 0.367716503380
|
||
#
|
||
Ta qavg-vSZPs-GTH-q13 qavg-vSZPs-UZH-q13 qavg-vSZPs-q13
|
||
3
|
||
1 0 0 4 1
|
||
0.491688555314 -0.932480925231
|
||
0.544421204664 0.672710834284
|
||
0.145856926284 0.391817169652
|
||
0.039254018382 0.045875316266
|
||
2 1 1 2 1
|
||
0.416518710018 -0.257612345589
|
||
0.103483422093 0.923721038230
|
||
3 2 2 4 1
|
||
6.748241543501 -0.021510356403
|
||
0.962005182672 0.631656210633
|
||
0.338464077394 0.973648761187
|
||
0.109300172147 0.367716503380
|
||
#
|
||
W qavg-vSZPs-GTH-q6 qavg-vSZPs-UZH-q6 qavg-vSZPs-q6
|
||
3
|
||
1 0 0 4 1
|
||
0.364746405553 -0.581110381976
|
||
0.199690056894 0.309415057709
|
||
0.135478697775 0.530423686853
|
||
0.039140964524 0.128894964341
|
||
2 1 1 2 1
|
||
0.530073393259 -0.152531372437
|
||
0.102967904348 0.489708176540
|
||
3 2 2 4 1
|
||
7.461981275553 -0.017020915278
|
||
1.067419265643 0.510814794868
|
||
0.405361467941 0.745983681405
|
||
0.142448059195 0.390393722036
|
||
#
|
||
W qavg-vSZPs-GTH-q14 qavg-vSZPs-UZH-q14 qavg-vSZPs-q14
|
||
3
|
||
1 0 0 4 1
|
||
0.364746405553 -0.581110381976
|
||
0.199690056894 0.309415057709
|
||
0.135478697775 0.530423686853
|
||
0.039140964524 0.128894964341
|
||
2 1 1 2 1
|
||
0.530073393259 -0.152531372437
|
||
0.102967904348 0.489708176540
|
||
3 2 2 4 1
|
||
7.461981275553 -0.017020915278
|
||
1.067419265643 0.510814794868
|
||
0.405361467941 0.745983681405
|
||
0.142448059195 0.390393722036
|
||
#
|
||
Re qavg-vSZPs-GTH-q7 qavg-vSZPs-UZH-q7 qavg-vSZPs-q7
|
||
3
|
||
1 0 0 4 1
|
||
0.426290755363 -0.455658491559
|
||
0.144489428907 0.696091902278
|
||
0.050945459317 0.156383367882
|
||
0.052588323052 -0.015576260261
|
||
2 1 1 2 1
|
||
0.529246054286 -0.134621194020
|
||
0.108334047068 0.344688711514
|
||
3 2 2 4 1
|
||
7.123824932354 -0.022605482280
|
||
1.175104961996 0.517818301477
|
||
0.465541980220 0.736929346798
|
||
0.165173635334 0.401882999109
|
||
#
|
||
Re qavg-vSZPs-GTH-q15 qavg-vSZPs-UZH-q15 qavg-vSZPs-q15
|
||
3
|
||
1 0 0 4 1
|
||
0.426290755363 -0.455658491559
|
||
0.144489428907 0.696091902278
|
||
0.050945459317 0.156383367882
|
||
0.052588323052 -0.015576260261
|
||
2 1 1 2 1
|
||
0.529246054286 -0.134621194020
|
||
0.108334047068 0.344688711514
|
||
3 2 2 4 1
|
||
7.123824932354 -0.022605482280
|
||
1.175104961996 0.517818301477
|
||
0.465541980220 0.736929346798
|
||
0.165173635334 0.401882999109
|
||
#
|
||
Os qavg-vSZPs-GTH-q8 qavg-vSZPs-UZH-q8 qavg-vSZPs-q8
|
||
3
|
||
1 0 0 4 1
|
||
0.439894413539 -0.457795240072
|
||
0.146349067967 0.812279970723
|
||
0.056562029830 0.302231368738
|
||
0.021358048891 0.039825823716
|
||
2 1 1 2 1
|
||
0.581303228620 -0.179421073992
|
||
0.113364293246 0.768540254552
|
||
3 2 2 4 1
|
||
7.124162412998 -0.026335217924
|
||
1.226564310695 0.570378268620
|
||
0.465273805235 0.738861869593
|
||
0.159391248677 0.343003156814
|
||
#
|
||
Os qavg-vSZPs-GTH-q16 qavg-vSZPs-UZH-q16 qavg-vSZPs-q16
|
||
3
|
||
1 0 0 4 1
|
||
0.439894413539 -0.457795240072
|
||
0.146349067967 0.812279970723
|
||
0.056562029830 0.302231368738
|
||
0.021358048891 0.039825823716
|
||
2 1 1 2 1
|
||
0.581303228620 -0.179421073992
|
||
0.113364293246 0.768540254552
|
||
3 2 2 4 1
|
||
7.124162412998 -0.026335217924
|
||
1.226564310695 0.570378268620
|
||
0.465273805235 0.738861869593
|
||
0.159391248677 0.343003156814
|
||
#
|
||
Ir qavg-vSZPs-GTH-q9 qavg-vSZPs-UZH-q9 qavg-vSZPs-q9
|
||
3
|
||
1 0 0 4 1
|
||
0.452586635668 -0.561645878343
|
||
0.230872947104 0.554010430908
|
||
0.095643290078 0.384141523646
|
||
0.048719874387 0.077899583310
|
||
2 1 1 2 1
|
||
0.570096493393 -0.168481842724
|
||
0.123672801460 0.693813554395
|
||
3 2 2 4 1
|
||
8.960840082824 -0.018139240354
|
||
1.248790077019 0.620126260667
|
||
0.453015919045 0.714775970468
|
||
0.151069752913 0.243437406994
|
||
#
|
||
Ir qavg-vSZPs-GTH-q17 qavg-vSZPs-UZH-q17 qavg-vSZPs-q17
|
||
3
|
||
1 0 0 4 1
|
||
0.452586635668 -0.561645878343
|
||
0.230872947104 0.554010430908
|
||
0.095643290078 0.384141523646
|
||
0.048719874387 0.077899583310
|
||
2 1 1 2 1
|
||
0.570096493393 -0.168481842724
|
||
0.123672801460 0.693813554395
|
||
3 2 2 4 1
|
||
8.960840082824 -0.018139240354
|
||
1.248790077019 0.620126260667
|
||
0.453015919045 0.714775970468
|
||
0.151069752913 0.243437406994
|
||
#
|
||
Pt qavg-vSZPs-GTH-q10 qavg-vSZPs-UZH-q10 qavg-vSZPs-q10
|
||
3
|
||
1 0 0 4 1
|
||
0.516588549664 -0.401989785772
|
||
0.126319629855 0.879190938820
|
||
0.154350538167 0.036332112893
|
||
0.033427992396 0.289020598047
|
||
2 1 1 2 1
|
||
0.669829462066 -0.143629457422
|
||
0.096454257547 0.975656535530
|
||
3 2 2 4 1
|
||
8.789126032648 -0.022390325566
|
||
1.358170042681 0.614083198661
|
||
0.512240862024 0.697050820036
|
||
0.167953114938 0.328064148838
|
||
#
|
||
Pt qavg-vSZPs-GTH-q18 qavg-vSZPs-UZH-q18 qavg-vSZPs-q18
|
||
3
|
||
1 0 0 4 1
|
||
0.516588549664 -0.401989785772
|
||
0.126319629855 0.879190938820
|
||
0.154350538167 0.036332112893
|
||
0.033427992396 0.289020598047
|
||
2 1 1 2 1
|
||
0.669829462066 -0.143629457422
|
||
0.096454257547 0.975656535530
|
||
3 2 2 4 1
|
||
8.789126032648 -0.022390325566
|
||
1.358170042681 0.614083198661
|
||
0.512240862024 0.697050820036
|
||
0.167953114938 0.328064148838
|
||
#
|
||
Au qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1
|
||
3
|
||
1 0 0 4 1
|
||
0.477643759529 -0.516525225657
|
||
0.204863835498 0.691189445139
|
||
0.096300536632 0.091455550911
|
||
0.052053997095 0.302746280797
|
||
2 1 1 2 1
|
||
0.689054777792 -0.148193411880
|
||
0.113787074292 0.739673758026
|
||
3 2 2 4 1
|
||
9.149086219652 -0.023575497192
|
||
1.445217477263 0.634297508013
|
||
0.562445713004 0.679453691997
|
||
0.198449186775 0.320660862666
|
||
#
|
||
Au qavg-vSZPs-GTH-q11 qavg-vSZPs-UZH-q11 qavg-vSZPs-q11
|
||
3
|
||
1 0 0 4 1
|
||
0.477643759529 -0.516525225657
|
||
0.204863835498 0.691189445139
|
||
0.096300536632 0.091455550911
|
||
0.052053997095 0.302746280797
|
||
2 1 1 2 1
|
||
0.689054777792 -0.148193411880
|
||
0.113787074292 0.739673758026
|
||
3 2 2 4 1
|
||
9.149086219652 -0.023575497192
|
||
1.445217477263 0.634297508013
|
||
0.562445713004 0.679453691997
|
||
0.198449186775 0.320660862666
|
||
#
|
||
Au qavg-vSZPs-GTH-q19 qavg-vSZPs-UZH-q19 qavg-vSZPs-q19
|
||
3
|
||
1 0 0 4 1
|
||
0.477643759529 -0.516525225657
|
||
0.204863835498 0.691189445139
|
||
0.096300536632 0.091455550911
|
||
0.052053997095 0.302746280797
|
||
2 1 1 2 1
|
||
0.689054777792 -0.148193411880
|
||
0.113787074292 0.739673758026
|
||
3 2 2 4 1
|
||
9.149086219652 -0.023575497192
|
||
1.445217477263 0.634297508013
|
||
0.562445713004 0.679453691997
|
||
0.198449186775 0.320660862666
|
||
#
|
||
Hg qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2
|
||
3
|
||
1 0 0 4 1
|
||
0.474833146324 -0.561383751237
|
||
1.010267655578 0.040073354058
|
||
0.251059805596 0.618619435317
|
||
0.068345270225 0.291059528921
|
||
2 1 1 2 1
|
||
0.718865803192 -0.105509104466
|
||
0.114766392863 0.635971388566
|
||
3 2 2 2 1
|
||
0.065791421595 0.450501548692
|
||
0.035222071474 0.836031605704
|
||
#
|
||
Hg qavg-vSZPs-GTH-q12 qavg-vSZPs-UZH-q12 qavg-vSZPs-q12
|
||
3
|
||
1 0 0 4 1
|
||
0.474833146324 -0.561383751237
|
||
1.010267655578 0.040073354058
|
||
0.251059805596 0.618619435317
|
||
0.068345270225 0.291059528921
|
||
2 1 1 2 1
|
||
0.718865803192 -0.105509104466
|
||
0.114766392863 0.635971388566
|
||
3 2 2 2 1
|
||
0.065791421595 0.450501548692
|
||
0.035222071474 0.836031605704
|
||
#
|
||
Hg qavg-vSZPs-GTH-q20 qavg-vSZPs-UZH-q20 qavg-vSZPs-q20
|
||
3
|
||
1 0 0 4 1
|
||
0.474833146324 -0.561383751237
|
||
1.010267655578 0.040073354058
|
||
0.251059805596 0.618619435317
|
||
0.068345270225 0.291059528921
|
||
2 1 1 2 1
|
||
0.718865803192 -0.105509104466
|
||
0.114766392863 0.635971388566
|
||
3 2 2 2 1
|
||
0.065791421595 0.450501548692
|
||
0.035222071474 0.836031605704
|
||
#
|
||
Tl qavg-vSZPs-GTH-q3 qavg-vSZPs-UZH-q3 qavg-vSZPs-q3
|
||
3
|
||
1 0 0 4 1
|
||
0.400537835179 -0.633590099835
|
||
0.295115477185 0.054154198373
|
||
0.238046181118 0.763150050131
|
||
0.054988365179 0.133336591330
|
||
2 1 1 4 1
|
||
1.187450524019 0.473273238563
|
||
1.073445787348 -0.592898807762
|
||
0.176860212257 0.430257585050
|
||
0.058889585056 0.231067111138
|
||
3 2 2 2 1
|
||
0.663831903366 0.084988196347
|
||
0.090849096761 0.949636558910
|
||
#
|
||
Tl qavg-vSZPs-GTH-q13 qavg-vSZPs-UZH-q13 qavg-vSZPs-q13
|
||
3
|
||
1 0 0 4 1
|
||
0.400537835179 -0.633590099835
|
||
0.295115477185 0.054154198373
|
||
0.238046181118 0.763150050131
|
||
0.054988365179 0.133336591330
|
||
2 1 1 4 1
|
||
1.187450524019 0.473273238563
|
||
1.073445787348 -0.592898807762
|
||
0.176860212257 0.430257585050
|
||
0.058889585056 0.231067111138
|
||
3 2 2 2 1
|
||
0.663831903366 0.084988196347
|
||
0.090849096761 0.949636558910
|
||
#
|
||
Tl qavg-vSZPs-GTH-q21 qavg-vSZPs-UZH-q21 qavg-vSZPs-q21
|
||
3
|
||
1 0 0 4 1
|
||
0.400537835179 -0.633590099835
|
||
0.295115477185 0.054154198373
|
||
0.238046181118 0.763150050131
|
||
0.054988365179 0.133336591330
|
||
2 1 1 4 1
|
||
1.187450524019 0.473273238563
|
||
1.073445787348 -0.592898807762
|
||
0.176860212257 0.430257585050
|
||
0.058889585056 0.231067111138
|
||
3 2 2 2 1
|
||
0.663831903366 0.084988196347
|
||
0.090849096761 0.949636558910
|
||
#
|
||
Pb qavg-vSZPs-GTH-q4 qavg-vSZPs-UZH-q4 qavg-vSZPs-q4
|
||
3
|
||
1 0 0 4 1
|
||
0.596124673518 -0.560475056952
|
||
0.375495929469 0.172067357492
|
||
0.223525467125 0.757340416278
|
||
0.064546293775 0.243992205044
|
||
2 1 1 4 1
|
||
0.532767222561 -0.436116136494
|
||
0.267086025369 0.722811821942
|
||
0.078799266423 0.492389911210
|
||
0.058184409798 -0.048126832526
|
||
3 2 2 2 1
|
||
0.230184776462 0.334827593505
|
||
0.092183490038 0.965058534851
|
||
#
|
||
Pb qavg-vSZPs-GTH-q14 qavg-vSZPs-UZH-q14 qavg-vSZPs-q14
|
||
3
|
||
1 0 0 4 1
|
||
0.596124673518 -0.560475056952
|
||
0.375495929469 0.172067357492
|
||
0.223525467125 0.757340416278
|
||
0.064546293775 0.243992205044
|
||
2 1 1 4 1
|
||
0.532767222561 -0.436116136494
|
||
0.267086025369 0.722811821942
|
||
0.078799266423 0.492389911210
|
||
0.058184409798 -0.048126832526
|
||
3 2 2 2 1
|
||
0.230184776462 0.334827593505
|
||
0.092183490038 0.965058534851
|
||
#
|
||
Pb qavg-vSZPs-GTH-q22 qavg-vSZPs-UZH-q22 qavg-vSZPs-q22
|
||
3
|
||
1 0 0 4 1
|
||
0.596124673518 -0.560475056952
|
||
0.375495929469 0.172067357492
|
||
0.223525467125 0.757340416278
|
||
0.064546293775 0.243992205044
|
||
2 1 1 4 1
|
||
0.532767222561 -0.436116136494
|
||
0.267086025369 0.722811821942
|
||
0.078799266423 0.492389911210
|
||
0.058184409798 -0.048126832526
|
||
3 2 2 2 1
|
||
0.230184776462 0.334827593505
|
||
0.092183490038 0.965058534851
|
||
#
|
||
Bi qavg-vSZPs-GTH-q5 qavg-vSZPs-UZH-q5 qavg-vSZPs-q5
|
||
3
|
||
1 0 0 4 1
|
||
0.866332590571 -0.419317344160
|
||
0.401909906829 0.158385616082
|
||
0.195677595218 0.890294359712
|
||
0.062128757674 0.186669927942
|
||
2 1 1 4 1
|
||
0.653801970900 -0.399146307225
|
||
0.318820143943 0.578145392645
|
||
0.147985516875 0.461368294777
|
||
0.062247321847 0.222925495587
|
||
3 2 2 2 1
|
||
0.109478278389 0.243969240735
|
||
0.110990799135 0.939280920370
|
||
#
|
||
Bi qavg-vSZPs-GTH-q15 qavg-vSZPs-UZH-q15 qavg-vSZPs-q15
|
||
3
|
||
1 0 0 4 1
|
||
0.866332590571 -0.419317344160
|
||
0.401909906829 0.158385616082
|
||
0.195677595218 0.890294359712
|
||
0.062128757674 0.186669927942
|
||
2 1 1 4 1
|
||
0.653801970900 -0.399146307225
|
||
0.318820143943 0.578145392645
|
||
0.147985516875 0.461368294777
|
||
0.062247321847 0.222925495587
|
||
3 2 2 2 1
|
||
0.109478278389 0.243969240735
|
||
0.110990799135 0.939280920370
|
||
#
|
||
Bi qavg-vSZPs-GTH-q23 qavg-vSZPs-UZH-q23 qavg-vSZPs-q23
|
||
3
|
||
1 0 0 4 1
|
||
0.866332590571 -0.419317344160
|
||
0.401909906829 0.158385616082
|
||
0.195677595218 0.890294359712
|
||
0.062128757674 0.186669927942
|
||
2 1 1 4 1
|
||
0.653801970900 -0.399146307225
|
||
0.318820143943 0.578145392645
|
||
0.147985516875 0.461368294777
|
||
0.062247321847 0.222925495587
|
||
3 2 2 2 1
|
||
0.109478278389 0.243969240735
|
||
0.110990799135 0.939280920370
|
||
#
|
||
Po qavg-vSZPs-GTH-q6 qavg-vSZPs-UZH-q6 qavg-vSZPs-q6
|
||
3
|
||
1 0 0 4 1
|
||
0.648393762285 -0.650375726163
|
||
0.585300316302 0.116390661351
|
||
0.370463199590 0.709356840860
|
||
0.104393011288 0.217659023924
|
||
2 1 1 4 1
|
||
0.751171736245 -0.342810840468
|
||
0.294423479099 0.771522537305
|
||
0.134863049801 0.342482043434
|
||
0.076589185879 0.259817311582
|
||
3 2 2 2 1
|
||
0.160404146887 1.032777952473
|
||
0.037826241386 0.223379870926
|
||
#
|
||
Po qavg-vSZPs-GTH-q16 qavg-vSZPs-UZH-q16 qavg-vSZPs-q16
|
||
3
|
||
1 0 0 4 1
|
||
0.648393762285 -0.650375726163
|
||
0.585300316302 0.116390661351
|
||
0.370463199590 0.709356840860
|
||
0.104393011288 0.217659023924
|
||
2 1 1 4 1
|
||
0.751171736245 -0.342810840468
|
||
0.294423479099 0.771522537305
|
||
0.134863049801 0.342482043434
|
||
0.076589185879 0.259817311582
|
||
3 2 2 2 1
|
||
0.160404146887 1.032777952473
|
||
0.037826241386 0.223379870926
|
||
#
|
||
Po qavg-vSZPs-GTH-q24 qavg-vSZPs-UZH-q24 qavg-vSZPs-q24
|
||
3
|
||
1 0 0 4 1
|
||
0.648393762285 -0.650375726163
|
||
0.585300316302 0.116390661351
|
||
0.370463199590 0.709356840860
|
||
0.104393011288 0.217659023924
|
||
2 1 1 4 1
|
||
0.751171736245 -0.342810840468
|
||
0.294423479099 0.771522537305
|
||
0.134863049801 0.342482043434
|
||
0.076589185879 0.259817311582
|
||
3 2 2 2 1
|
||
0.160404146887 1.032777952473
|
||
0.037826241386 0.223379870926
|
||
#
|
||
At qavg-vSZPs-GTH-q7 qavg-vSZPs-UZH-q7 qavg-vSZPs-q7
|
||
3
|
||
1 0 0 4 1
|
||
0.697731312967 -0.480292196868
|
||
0.505536138465 0.081505251906
|
||
0.410489983452 0.492632960452
|
||
0.130144901699 0.238521985864
|
||
2 1 1 4 1
|
||
0.948554952553 -0.291532044876
|
||
0.326876027982 0.781843724497
|
||
0.141714404391 0.707546264300
|
||
0.076012173239 0.285661272273
|
||
3 2 2 2 1
|
||
0.180642786046 0.338699113913
|
||
0.161202104918 0.904270883819
|
||
#
|
||
At qavg-vSZPs-GTH-q17 qavg-vSZPs-UZH-q17 qavg-vSZPs-q17
|
||
3
|
||
1 0 0 4 1
|
||
0.697731312967 -0.480292196868
|
||
0.505536138465 0.081505251906
|
||
0.410489983452 0.492632960452
|
||
0.130144901699 0.238521985864
|
||
2 1 1 4 1
|
||
0.948554952553 -0.291532044876
|
||
0.326876027982 0.781843724497
|
||
0.141714404391 0.707546264300
|
||
0.076012173239 0.285661272273
|
||
3 2 2 2 1
|
||
0.180642786046 0.338699113913
|
||
0.161202104918 0.904270883819
|
||
#
|
||
At qavg-vSZPs-GTH-q25 qavg-vSZPs-UZH-q25 qavg-vSZPs-q25
|
||
3
|
||
1 0 0 4 1
|
||
0.697731312967 -0.480292196868
|
||
0.505536138465 0.081505251906
|
||
0.410489983452 0.492632960452
|
||
0.130144901699 0.238521985864
|
||
2 1 1 4 1
|
||
0.948554952553 -0.291532044876
|
||
0.326876027982 0.781843724497
|
||
0.141714404391 0.707546264300
|
||
0.076012173239 0.285661272273
|
||
3 2 2 2 1
|
||
0.180642786046 0.338699113913
|
||
0.161202104918 0.904270883819
|
||
#
|
||
Rn qavg-vSZPs-GTH-q8 qavg-vSZPs-UZH-q8 qavg-vSZPs-q8
|
||
3
|
||
1 0 0 4 1
|
||
0.884470285879 -0.363627748852
|
||
0.289158215874 0.707586800188
|
||
0.251356999318 0.082104507948
|
||
0.045166012970 0.028283744547
|
||
2 1 1 4 1
|
||
0.949409144847 -0.386209178731
|
||
0.477802585211 0.563657828761
|
||
0.203857776873 1.117211842433
|
||
0.080527466065 0.252067811774
|
||
3 2 2 2 1
|
||
0.231967256811 0.214219640384
|
||
0.082192037922 0.472541952724
|
||
#
|
||
Rn qavg-vSZPs-GTH-q18 qavg-vSZPs-UZH-q18 qavg-vSZPs-q18
|
||
3
|
||
1 0 0 4 1
|
||
0.884470285879 -0.363627748852
|
||
0.289158215874 0.707586800188
|
||
0.251356999318 0.082104507948
|
||
0.045166012970 0.028283744547
|
||
2 1 1 4 1
|
||
0.949409144847 -0.386209178731
|
||
0.477802585211 0.563657828761
|
||
0.203857776873 1.117211842433
|
||
0.080527466065 0.252067811774
|
||
3 2 2 2 1
|
||
0.231967256811 0.214219640384
|
||
0.082192037922 0.472541952724
|
||
#
|
||
Rn qavg-vSZPs-GTH-q26 qavg-vSZPs-UZH-q26 qavg-vSZPs-q26
|
||
3
|
||
1 0 0 4 1
|
||
0.884470285879 -0.363627748852
|
||
0.289158215874 0.707586800188
|
||
0.251356999318 0.082104507948
|
||
0.045166012970 0.028283744547
|
||
2 1 1 4 1
|
||
0.949409144847 -0.386209178731
|
||
0.477802585211 0.563657828761
|
||
0.203857776873 1.117211842433
|
||
0.080527466065 0.252067811774
|
||
3 2 2 2 1
|
||
0.231967256811 0.214219640384
|
||
0.082192037922 0.472541952724
|
||
#
|
||
|
||
# ---- q-vSZPs orbital basis for UZH GTH potentials ----
|
||
H qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1
|
||
2
|
||
1 0 0 8 1
|
||
296.062976609000 0.001094938603
|
||
47.978093558000 0.007232673808
|
||
11.938852410600 0.033900496668
|
||
3.458916403100 0.139134792278
|
||
1.126993134100 0.383006536036
|
||
0.467753590700 0.546768440772
|
||
0.209889335600 0.570047999661
|
||
0.074195636100 0.456983915533
|
||
2 1 1 3 1
|
||
1.921229682200 0.225534169439
|
||
0.614558468300 0.529137040880
|
||
0.227306166800 0.818014871737
|
||
#
|
||
He qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2
|
||
2
|
||
1 0 0 8 1
|
||
325.319388983700 0.002854629407
|
||
53.852944329000 0.019444871584
|
||
13.050830973500 0.090646655244
|
||
3.871360218800 0.290683649126
|
||
1.210839170400 0.614426575252
|
||
0.453342411400 0.613780870198
|
||
0.247529831900 0.048534830589
|
||
0.200284313400 0.387682015711
|
||
2 1 1 2 1
|
||
0.661399361800 0.081445557271
|
||
0.142916697800 0.996677792068
|
||
#
|
||
Li qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1
|
||
3
|
||
1 0 0 5 1
|
||
3.704307690700 0.009014631583
|
||
0.563748612300 -0.174365082841
|
||
0.145535085700 0.011531255465
|
||
0.068660844900 0.477879489522
|
||
0.029501019900 0.860821571491
|
||
2 1 1 4 1
|
||
1.743786754000 0.039191798092
|
||
0.473088072800 0.081329955105
|
||
0.157043664200 0.401097346159
|
||
0.059977355400 0.911575756736
|
||
3 2 2 2 1
|
||
0.383006765900 -0.022316556162
|
||
0.095503585800 0.999750954649
|
||
#
|
||
Li qvSZPs-GTH-q3 q-vSZPs-GTH-q3 qvSZPs-UZH-q3 q-vSZPs-UZH-q3 qvSZPs-q3 q-vSZPs-q3
|
||
3
|
||
1 0 0 5 1
|
||
3.704307690700 0.009014631583
|
||
0.563748612300 -0.174365082841
|
||
0.145535085700 0.011531255465
|
||
0.068660844900 0.477879489522
|
||
0.029501019900 0.860821571491
|
||
2 1 1 4 1
|
||
1.743786754000 0.039191798092
|
||
0.473088072800 0.081329955105
|
||
0.157043664200 0.401097346159
|
||
0.059977355400 0.911575756736
|
||
3 2 2 2 1
|
||
0.383006765900 -0.022316556162
|
||
0.095503585800 0.999750954649
|
||
#
|
||
Be qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2
|
||
3
|
||
1 0 0 6 1
|
||
7.407769419900 0.010709343314
|
||
1.235543804000 -0.245600830093
|
||
0.443304867000 0.067262101177
|
||
0.178837597400 0.637713588792
|
||
0.062682628200 0.726732405285
|
||
0.019423969500 0.014924535089
|
||
2 1 1 4 1
|
||
2.765507512100 0.053812959774
|
||
0.656515983000 0.227558513557
|
||
0.214291231600 0.527995660647
|
||
0.060518154000 0.816420155683
|
||
3 2 2 2 1
|
||
0.460161450400 0.275646854871
|
||
0.090867588400 0.961258972077
|
||
#
|
||
Be qvSZPs-GTH-q4 q-vSZPs-GTH-q4 qvSZPs-UZH-q4 q-vSZPs-UZH-q4 qvSZPs-q4 q-vSZPs-q4
|
||
3
|
||
1 0 0 6 1
|
||
7.407769419900 0.010709343314
|
||
1.235543804000 -0.245600830093
|
||
0.443304867000 0.067262101177
|
||
0.178837597400 0.637713588792
|
||
0.062682628200 0.726732405285
|
||
0.019423969500 0.014924535089
|
||
2 1 1 4 1
|
||
2.765507512100 0.053812959774
|
||
0.656515983000 0.227558513557
|
||
0.214291231600 0.527995660647
|
||
0.060518154000 0.816420155683
|
||
3 2 2 2 1
|
||
0.460161450400 0.275646854871
|
||
0.090867588400 0.961258972077
|
||
#
|
||
B qvSZPs-GTH-q3 q-vSZPs-GTH-q3 qvSZPs-UZH-q3 q-vSZPs-UZH-q3 qvSZPs-q3 q-vSZPs-q3
|
||
3
|
||
1 0 0 6 1
|
||
1.543913135600 -0.558205969785
|
||
1.208982424900 0.431174832550
|
||
0.305844214700 0.553133516690
|
||
0.116024970300 0.415859407822
|
||
0.068223593600 0.098425354931
|
||
0.050226893500 0.117945217026
|
||
2 1 1 5 1
|
||
8.976901062800 0.021752739949
|
||
2.365798048300 0.123294941608
|
||
0.694366643200 0.483543940070
|
||
0.232848456100 0.608603853341
|
||
0.076186266700 0.616532061939
|
||
3 2 2 2 1
|
||
0.691389992300 0.362707867328
|
||
0.162923545500 0.931902893535
|
||
#
|
||
C qvSZPs-GTH-q4 q-vSZPs-GTH-q4 qvSZPs-UZH-q4 q-vSZPs-UZH-q4 qvSZPs-q4 q-vSZPs-q4
|
||
3
|
||
1 0 0 6 1
|
||
2.196943561700 -0.644476888454
|
||
1.924970150000 0.554128761846
|
||
0.501852765400 0.366293040630
|
||
0.196630894300 0.353152879529
|
||
0.137769088300 0.035881198403
|
||
0.076256610200 0.131969114611
|
||
2 1 1 6 1
|
||
22.529456641400 0.009073459801
|
||
6.153309964400 0.069443879406
|
||
2.167863133900 0.221813287119
|
||
0.772385089700 0.560176223748
|
||
0.280651266700 0.554096822347
|
||
0.095436788400 0.570152080949
|
||
3 2 2 3 1
|
||
2.719406803000 0.092714297910
|
||
0.718581538000 0.434577927946
|
||
0.171745376400 0.895849364294
|
||
#
|
||
N qvSZPs-GTH-q5 q-vSZPs-GTH-q5 qvSZPs-UZH-q5 q-vSZPs-UZH-q5 qvSZPs-q5 q-vSZPs-q5
|
||
3
|
||
1 0 0 6 1
|
||
2.698695445800 -0.630237097246
|
||
2.250403115300 0.595083342343
|
||
0.617117799100 0.387689276928
|
||
0.311679358000 0.268937754320
|
||
0.163803151600 0.141983331610
|
||
0.067531417400 0.076728477906
|
||
2 1 1 6 1
|
||
27.228763724000 0.016870235701
|
||
7.060676073900 0.116234236409
|
||
2.348363813500 0.344018434628
|
||
0.848578033300 0.656228517952
|
||
0.298679964900 0.612833542649
|
||
0.090929653600 0.248305246220
|
||
3 2 2 3 1
|
||
1.944851650900 0.220675070107
|
||
0.650462622800 0.655940629721
|
||
0.184031394500 0.721834055524
|
||
#
|
||
O qvSZPs-GTH-q6 q-vSZPs-GTH-q6 qvSZPs-UZH-q6 q-vSZPs-UZH-q6 qvSZPs-q6 q-vSZPs-q6
|
||
3
|
||
1 0 0 6 1
|
||
3.496289378600 -0.598646143005
|
||
2.828897466900 0.592890306291
|
||
0.724912092600 0.472083084600
|
||
0.336116361200 0.210070160881
|
||
0.238742676200 0.127427196509
|
||
0.098562533900 0.082911268850
|
||
2 1 1 6 1
|
||
37.305012350500 0.017945364648
|
||
9.614296908300 0.118990846318
|
||
3.082751075000 0.358341532926
|
||
1.093105544700 0.624238309996
|
||
0.384058023500 0.622792822938
|
||
0.121250702500 0.282074671304
|
||
3 2 2 3 1
|
||
3.450570634300 0.144809570395
|
||
0.908818852500 0.785119884532
|
||
0.276666331400 0.602176847142
|
||
#
|
||
F qvSZPs-GTH-q7 q-vSZPs-GTH-q7 qvSZPs-UZH-q7 q-vSZPs-UZH-q7 qvSZPs-q7 q-vSZPs-q7
|
||
3
|
||
1 0 0 6 1
|
||
6.822960676000 -0.480192827319
|
||
5.190441242900 0.299808567014
|
||
1.369234679100 0.526105118424
|
||
0.701609114800 0.363522036144
|
||
0.425957412500 0.496347581452
|
||
0.160575139500 0.155672360192
|
||
2 1 1 6 1
|
||
53.696723784900 0.017469948330
|
||
14.889396712400 0.101103389549
|
||
4.749584307800 0.307072470998
|
||
1.689824464700 0.582900766060
|
||
0.568811179300 0.675611766051
|
||
0.178079071400 0.314570884829
|
||
3 2 2 2 1
|
||
2.036386372600 0.304079055586
|
||
0.602663109800 0.952646801261
|
||
#
|
||
Ne qvSZPs-GTH-q8 q-vSZPs-GTH-q8 qvSZPs-UZH-q8 q-vSZPs-UZH-q8 qvSZPs-q8 q-vSZPs-q8
|
||
3
|
||
1 0 0 6 1
|
||
8.836211599500 -0.435798474664
|
||
7.489627979800 0.281699220935
|
||
1.752358108100 0.515384476846
|
||
0.693161411400 0.656802487579
|
||
0.310835666600 0.173873194713
|
||
0.174849323900 0.059014268631
|
||
2 1 1 6 1
|
||
71.475244035200 0.014648498955
|
||
18.515749126300 0.103455634903
|
||
6.035115860000 0.310192758741
|
||
2.160710977400 0.583003927036
|
||
0.733997386800 0.667919726218
|
||
0.235563632200 0.326882954434
|
||
3 2 2 2 1
|
||
1.832390159200 0.211705215052
|
||
0.435390470700 0.977333567376
|
||
#
|
||
Na qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1
|
||
3
|
||
1 0 0 4 1
|
||
2.204956680100 0.016954649552
|
||
0.537805889000 -0.249854027575
|
||
0.071584441100 0.389377118584
|
||
0.027562896700 0.886380823510
|
||
2 1 1 4 1
|
||
0.424813610100 -0.103149102342
|
||
0.258131695400 0.086215196875
|
||
0.080076222800 0.346498286648
|
||
0.023663303000 0.928367459503
|
||
3 2 2 2 1
|
||
0.405819002800 0.098463300080
|
||
0.097666096900 0.995140682787
|
||
#
|
||
Na qvSZPs-GTH-q9 q-vSZPs-GTH-q9 qvSZPs-UZH-q9 q-vSZPs-UZH-q9 qvSZPs-q9 q-vSZPs-q9
|
||
3
|
||
1 0 0 4 1
|
||
2.204956680100 0.016954649552
|
||
0.537805889000 -0.249854027575
|
||
0.071584441100 0.389377118584
|
||
0.027562896700 0.886380823510
|
||
2 1 1 4 1
|
||
0.424813610100 -0.103149102342
|
||
0.258131695400 0.086215196875
|
||
0.080076222800 0.346498286648
|
||
0.023663303000 0.928367459503
|
||
3 2 2 2 1
|
||
0.405819002800 0.098463300080
|
||
0.097666096900 0.995140682787
|
||
#
|
||
Mg qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2
|
||
3
|
||
1 0 0 4 1
|
||
2.633483688300 0.026568004925
|
||
0.790889087400 -0.278777638501
|
||
0.130398930100 0.518689926657
|
||
0.051771832900 0.807798198420
|
||
2 1 1 3 1
|
||
0.851599586700 -0.043305182803
|
||
0.172428010200 0.257231299858
|
||
0.057667921800 0.965379054836
|
||
3 2 2 2 1
|
||
0.418609607700 0.036446661058
|
||
0.100916037800 0.999335599735
|
||
#
|
||
Mg qvSZPs-GTH-q10 q-vSZPs-GTH-q10 qvSZPs-UZH-q10 q-vSZPs-UZH-q10 qvSZPs-q10 q-vSZPs-q10
|
||
3
|
||
1 0 0 4 1
|
||
2.633483688300 0.026568004925
|
||
0.790889087400 -0.278777638501
|
||
0.130398930100 0.518689926657
|
||
0.051771832900 0.807798198420
|
||
2 1 1 3 1
|
||
0.851599586700 -0.043305182803
|
||
0.172428010200 0.257231299858
|
||
0.057667921800 0.965379054836
|
||
3 2 2 2 1
|
||
0.418609607700 0.036446661058
|
||
0.100916037800 0.999335599735
|
||
#
|
||
Al qvSZPs-GTH-q3 q-vSZPs-GTH-q3 qvSZPs-UZH-q3 q-vSZPs-UZH-q3 qvSZPs-q3 q-vSZPs-q3
|
||
3
|
||
1 0 0 5 1
|
||
3.292219273900 0.039235653940
|
||
1.040880081800 -0.353666366357
|
||
0.371230840400 0.093698715904
|
||
0.167601225600 0.685148372891
|
||
0.064901427400 0.628627809224
|
||
2 1 1 4 1
|
||
0.883585948300 -0.136556632717
|
||
0.407380507700 0.281526172259
|
||
0.142416835800 0.590417796561
|
||
0.054112069700 0.743977234798
|
||
3 2 2 2 1
|
||
0.505899567700 0.269905311717
|
||
0.133075768800 0.962886869111
|
||
#
|
||
Si qvSZPs-GTH-q4 q-vSZPs-GTH-q4 qvSZPs-UZH-q4 q-vSZPs-UZH-q4 qvSZPs-q4 q-vSZPs-q4
|
||
3
|
||
1 0 0 6 1
|
||
4.248465912400 0.039689998645
|
||
1.325450262800 -0.386661148485
|
||
0.307178029600 0.546055068668
|
||
0.129284844700 0.694683049050
|
||
0.096571945300 0.162728091060
|
||
0.052415127900 0.204148847618
|
||
2 1 1 4 1
|
||
1.206574811800 -0.102311864671
|
||
0.499656329800 0.312923121317
|
||
0.188911649300 0.672985235022
|
||
0.070108538100 0.662346039419
|
||
3 2 2 2 1
|
||
1.058905768900 0.153316945134
|
||
0.287160827000 0.988177066287
|
||
#
|
||
P qvSZPs-GTH-q5 q-vSZPs-GTH-q5 qvSZPs-UZH-q5 q-vSZPs-UZH-q5 qvSZPs-q5 q-vSZPs-q5
|
||
3
|
||
1 0 0 5 1
|
||
7.961124478200 0.029007169523
|
||
1.458971223300 -0.384247469455
|
||
0.434587147900 0.501054464707
|
||
0.186532266900 0.739421734146
|
||
0.066346664300 0.231759333800
|
||
2 1 1 5 1
|
||
1.171333739600 -0.180995702039
|
||
0.771128609500 0.360176044932
|
||
0.337609316500 0.626407529703
|
||
0.160209704400 0.574600802595
|
||
0.067195768600 0.339059429732
|
||
3 2 2 2 1
|
||
1.658061830500 0.221443316176
|
||
0.364905987400 0.975173244978
|
||
#
|
||
S qvSZPs-GTH-q6 q-vSZPs-GTH-q6 qvSZPs-UZH-q6 q-vSZPs-UZH-q6 qvSZPs-q6 q-vSZPs-q6
|
||
3
|
||
1 0 0 5 1
|
||
7.465198298800 0.041341580158
|
||
1.932955335000 -0.403643182774
|
||
0.520510097700 0.521614759214
|
||
0.230275427600 0.727481296029
|
||
0.086021046300 0.184532007110
|
||
2 1 1 5 1
|
||
1.637550269700 -0.251110559771
|
||
1.136252169900 0.384479159707
|
||
0.422396138900 0.644415568954
|
||
0.186096838000 0.564547331449
|
||
0.079461376300 0.234806617383
|
||
3 2 2 2 1
|
||
1.618198226800 0.266171379643
|
||
0.373570045200 0.963925721547
|
||
#
|
||
Cl qvSZPs-GTH-q7 q-vSZPs-GTH-q7 qvSZPs-UZH-q7 q-vSZPs-UZH-q7 qvSZPs-q7 q-vSZPs-q7
|
||
3
|
||
1 0 0 5 1
|
||
16.437969080300 0.019144675860
|
||
2.131056149700 -0.394186839441
|
||
0.701850451600 0.483675027785
|
||
0.295051084600 0.748615701264
|
||
0.111318131200 0.223345508834
|
||
2 1 1 5 1
|
||
2.685226209400 -0.142734616895
|
||
1.633465824300 0.173387426471
|
||
0.647154015400 0.604507675207
|
||
0.263279872600 0.685213191656
|
||
0.104096201100 0.338551299034
|
||
3 2 2 2 1
|
||
2.096502197800 0.257977410388
|
||
0.485126735500 0.966150948729
|
||
#
|
||
Ar qvSZPs-GTH-q8 q-vSZPs-GTH-q8 qvSZPs-UZH-q8 q-vSZPs-UZH-q8 qvSZPs-q8 q-vSZPs-q8
|
||
3
|
||
1 0 0 5 1
|
||
17.207782073300 0.008965761323
|
||
2.281101885900 -0.599160935327
|
||
1.747947880500 0.445562987253
|
||
0.465467414700 0.626490824491
|
||
0.168272878100 0.223402461762
|
||
2 1 1 5 1
|
||
3.232366472400 -0.082289098983
|
||
1.126163176400 0.493201990881
|
||
0.439879009700 0.764963417525
|
||
0.233485431100 0.248953682360
|
||
0.126667051500 0.320676369986
|
||
3 2 2 2 1
|
||
1.735046394100 0.314088492116
|
||
0.363412067900 0.949393711334
|
||
#
|
||
K qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1
|
||
3
|
||
1 0 0 4 1
|
||
0.910515236600 0.059466080540
|
||
0.303732208900 -0.377860031173
|
||
0.044310882600 0.523186275154
|
||
0.018324331800 0.761552167351
|
||
2 1 1 3 1
|
||
0.206976730900 -0.065163355065
|
||
0.074199063600 0.236409099762
|
||
0.024500032100 0.969466077130
|
||
3 2 2 2 1
|
||
0.594800023100 0.274111074449
|
||
0.122583957000 0.961698039337
|
||
#
|
||
K qvSZPs-GTH-q9 q-vSZPs-GTH-q9 qvSZPs-UZH-q9 q-vSZPs-UZH-q9 qvSZPs-q9 q-vSZPs-q9
|
||
3
|
||
1 0 0 4 1
|
||
0.910515236600 0.059466080540
|
||
0.303732208900 -0.377860031173
|
||
0.044310882600 0.523186275154
|
||
0.018324331800 0.761552167351
|
||
2 1 1 3 1
|
||
0.206976730900 -0.065163355065
|
||
0.074199063600 0.236409099762
|
||
0.024500032100 0.969466077130
|
||
3 2 2 2 1
|
||
0.594800023100 0.274111074449
|
||
0.122583957000 0.961698039337
|
||
#
|
||
Ca qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2
|
||
3
|
||
1 0 0 4 1
|
||
0.895118547700 0.097939362207
|
||
0.461222060400 -0.321026534823
|
||
0.051465849800 0.941791557767
|
||
0.039263435400 -0.019455256101
|
||
2 1 1 3 1
|
||
0.347048065000 -0.035562720504
|
||
0.083209458500 0.500315453154
|
||
0.026426148400 0.865112559293
|
||
3 2 2 2 1
|
||
1.090479381600 0.323650729407
|
||
0.211397929300 0.946176624819
|
||
#
|
||
Ca qvSZPs-GTH-q10 q-vSZPs-GTH-q10 qvSZPs-UZH-q10 q-vSZPs-UZH-q10 qvSZPs-q10 q-vSZPs-q10
|
||
3
|
||
1 0 0 4 1
|
||
0.895118547700 0.097939362207
|
||
0.461222060400 -0.321026534823
|
||
0.051465849800 0.941791557767
|
||
0.039263435400 -0.019455256101
|
||
2 1 1 3 1
|
||
0.347048065000 -0.035562720504
|
||
0.083209458500 0.500315453154
|
||
0.026426148400 0.865112559293
|
||
3 2 2 2 1
|
||
1.090479381600 0.323650729407
|
||
0.211397929300 0.946176624819
|
||
#
|
||
Sc qvSZPs-GTH-q3 q-vSZPs-GTH-q3 qvSZPs-UZH-q3 q-vSZPs-UZH-q3 qvSZPs-q3 q-vSZPs-q3
|
||
3
|
||
1 0 0 5 1
|
||
0.830670745100 0.080222190605
|
||
0.465463418600 -0.379045915525
|
||
0.157184270100 0.007600285601
|
||
0.109532467500 0.358493674424
|
||
0.040375205800 0.849301545457
|
||
2 1 1 3 1
|
||
0.452055379300 -0.128315317007
|
||
0.157649980500 0.009168916001
|
||
0.115901561000 0.991691035757
|
||
3 2 2 6 1
|
||
35.399393937900 0.011193188302
|
||
9.223713012200 0.087287592413
|
||
2.980209700200 0.289725692743
|
||
1.060321312600 0.520489729478
|
||
0.362047970100 0.552128118883
|
||
0.125040920200 0.576679801586
|
||
#
|
||
Sc qvSZPs-GTH-q11 q-vSZPs-GTH-q11 qvSZPs-UZH-q11 q-vSZPs-UZH-q11 qvSZPs-q11 q-vSZPs-q11
|
||
3
|
||
1 0 0 5 1
|
||
0.830670745100 0.080222190605
|
||
0.465463418600 -0.379045915525
|
||
0.157184270100 0.007600285601
|
||
0.109532467500 0.358493674424
|
||
0.040375205800 0.849301545457
|
||
2 1 1 3 1
|
||
0.452055379300 -0.128315317007
|
||
0.157649980500 0.009168916001
|
||
0.115901561000 0.991691035757
|
||
3 2 2 6 1
|
||
35.399393937900 0.011193188302
|
||
9.223713012200 0.087287592413
|
||
2.980209700200 0.289725692743
|
||
1.060321312600 0.520489729478
|
||
0.362047970100 0.552128118883
|
||
0.125040920200 0.576679801586
|
||
#
|
||
Ti qvSZPs-GTH-q4 q-vSZPs-GTH-q4 qvSZPs-UZH-q4 q-vSZPs-UZH-q4 qvSZPs-q4 q-vSZPs-q4
|
||
3
|
||
1 0 0 5 1
|
||
1.078730563100 0.049309902525
|
||
0.522731865800 -0.352096593722
|
||
0.265915693000 0.012329559162
|
||
0.104945931100 0.430990097562
|
||
0.042287260400 0.829271993966
|
||
2 1 1 3 1
|
||
0.579605635500 -0.089531758948
|
||
0.116517293400 0.299415073659
|
||
0.080487087300 0.949912984334
|
||
3 2 2 6 1
|
||
40.551039454900 0.012850308402
|
||
10.930193675100 0.093227882630
|
||
3.609427607800 0.310132044001
|
||
1.309864093900 0.551487984803
|
||
0.449349462100 0.590705786201
|
||
0.145876765400 0.491822349557
|
||
#
|
||
Ti qvSZPs-GTH-q12 q-vSZPs-GTH-q12 qvSZPs-UZH-q12 q-vSZPs-UZH-q12 qvSZPs-q12 q-vSZPs-q12
|
||
3
|
||
1 0 0 5 1
|
||
1.078730563100 0.049309902525
|
||
0.522731865800 -0.352096593722
|
||
0.265915693000 0.012329559162
|
||
0.104945931100 0.430990097562
|
||
0.042287260400 0.829271993966
|
||
2 1 1 3 1
|
||
0.579605635500 -0.089531758948
|
||
0.116517293400 0.299415073659
|
||
0.080487087300 0.949912984334
|
||
3 2 2 6 1
|
||
40.551039454900 0.012850308402
|
||
10.930193675100 0.093227882630
|
||
3.609427607800 0.310132044001
|
||
1.309864093900 0.551487984803
|
||
0.449349462100 0.590705786201
|
||
0.145876765400 0.491822349557
|
||
#
|
||
V qvSZPs-GTH-q5 q-vSZPs-GTH-q5 qvSZPs-UZH-q5 q-vSZPs-UZH-q5 qvSZPs-q5 q-vSZPs-q5
|
||
3
|
||
1 0 0 5 1
|
||
0.972292342600 0.065334281310
|
||
0.554047715500 -0.394813715517
|
||
0.261441862100 0.021994544666
|
||
0.116104152100 0.575699237145
|
||
0.038601578700 0.712699228343
|
||
2 1 1 3 1
|
||
0.750226039700 -0.122257354844
|
||
0.133270413600 0.422597951623
|
||
0.112105288300 0.898033468458
|
||
3 2 2 6 1
|
||
39.045155026000 0.019911522166
|
||
11.036733318900 0.118758081967
|
||
3.746602131500 0.371183399575
|
||
1.365203199900 0.607251399126
|
||
0.465929844900 0.592499968348
|
||
0.152137375000 0.357648513068
|
||
#
|
||
V qvSZPs-GTH-q13 q-vSZPs-GTH-q13 qvSZPs-UZH-q13 q-vSZPs-UZH-q13 qvSZPs-q13 q-vSZPs-q13
|
||
3
|
||
1 0 0 5 1
|
||
0.972292342600 0.065334281310
|
||
0.554047715500 -0.394813715517
|
||
0.261441862100 0.021994544666
|
||
0.116104152100 0.575699237145
|
||
0.038601578700 0.712699228343
|
||
2 1 1 3 1
|
||
0.750226039700 -0.122257354844
|
||
0.133270413600 0.422597951623
|
||
0.112105288300 0.898033468458
|
||
3 2 2 6 1
|
||
39.045155026000 0.019911522166
|
||
11.036733318900 0.118758081967
|
||
3.746602131500 0.371183399575
|
||
1.365203199900 0.607251399126
|
||
0.465929844900 0.592499968348
|
||
0.152137375000 0.357648513068
|
||
#
|
||
Cr qvSZPs-GTH-q6 q-vSZPs-GTH-q6 qvSZPs-UZH-q6 q-vSZPs-UZH-q6 qvSZPs-q6 q-vSZPs-q6
|
||
3
|
||
1 0 0 5 1
|
||
0.861398118600 0.114279307661
|
||
0.608373740500 -0.416928994918
|
||
0.243034250800 0.015387150763
|
||
0.102546068900 0.708801192141
|
||
0.027779309400 0.557202439557
|
||
2 1 1 3 1
|
||
0.809790472200 -0.080502135439
|
||
0.117444764700 0.573197748516
|
||
0.029478576500 0.815453093247
|
||
3 2 2 6 1
|
||
43.562471597900 0.021636168074
|
||
12.003860098700 0.132652933634
|
||
4.051866294300 0.397889519519
|
||
1.465901759100 0.621330844329
|
||
0.496579880400 0.612336624454
|
||
0.152137375000 0.250221593640
|
||
#
|
||
Cr qvSZPs-GTH-q14 q-vSZPs-GTH-q14 qvSZPs-UZH-q14 q-vSZPs-UZH-q14 qvSZPs-q14 q-vSZPs-q14
|
||
3
|
||
1 0 0 5 1
|
||
0.861398118600 0.114279307661
|
||
0.608373740500 -0.416928994918
|
||
0.243034250800 0.015387150763
|
||
0.102546068900 0.708801192141
|
||
0.027779309400 0.557202439557
|
||
2 1 1 3 1
|
||
0.809790472200 -0.080502135439
|
||
0.117444764700 0.573197748516
|
||
0.029478576500 0.815453093247
|
||
3 2 2 6 1
|
||
43.562471597900 0.021636168074
|
||
12.003860098700 0.132652933634
|
||
4.051866294300 0.397889519519
|
||
1.465901759100 0.621330844329
|
||
0.496579880400 0.612336624454
|
||
0.152137375000 0.250221593640
|
||
#
|
||
Mn qvSZPs-GTH-q7 q-vSZPs-GTH-q7 qvSZPs-UZH-q7 q-vSZPs-UZH-q7 qvSZPs-q7 q-vSZPs-q7
|
||
3
|
||
1 0 0 5 1
|
||
1.167469696300 0.099026163604
|
||
0.752282033000 -0.377410431525
|
||
0.192311701800 0.010609336848
|
||
0.148022148400 0.349971773347
|
||
0.058820530200 0.851564668672
|
||
2 1 1 3 1
|
||
0.829302640700 -0.080802228311
|
||
0.152655079400 0.615567439510
|
||
0.132092327100 0.783930945502
|
||
3 2 2 6 1
|
||
43.277468638700 0.027806830513
|
||
12.209151724000 0.156348308893
|
||
4.212754509600 0.440833428387
|
||
1.523439016900 0.650924792256
|
||
0.506888738400 0.544719722965
|
||
0.152137375000 0.245000434978
|
||
#
|
||
Mn qvSZPs-GTH-q15 q-vSZPs-GTH-q15 qvSZPs-UZH-q15 q-vSZPs-UZH-q15 qvSZPs-q15 q-vSZPs-q15
|
||
3
|
||
1 0 0 5 1
|
||
1.167469696300 0.099026163604
|
||
0.752282033000 -0.377410431525
|
||
0.192311701800 0.010609336848
|
||
0.148022148400 0.349971773347
|
||
0.058820530200 0.851564668672
|
||
2 1 1 3 1
|
||
0.829302640700 -0.080802228311
|
||
0.152655079400 0.615567439510
|
||
0.132092327100 0.783930945502
|
||
3 2 2 6 1
|
||
43.277468638700 0.027806830513
|
||
12.209151724000 0.156348308893
|
||
4.212754509600 0.440833428387
|
||
1.523439016900 0.650924792256
|
||
0.506888738400 0.544719722965
|
||
0.152137375000 0.245000434978
|
||
#
|
||
Fe qvSZPs-GTH-q8 q-vSZPs-GTH-q8 qvSZPs-UZH-q8 q-vSZPs-UZH-q8 qvSZPs-q8 q-vSZPs-q8
|
||
3
|
||
1 0 0 5 1
|
||
1.434500814900 0.082743166190
|
||
0.838422287600 -0.352444366366
|
||
0.253649063100 0.009342097098
|
||
0.110062962900 0.800560174103
|
||
0.026261769300 0.477443891916
|
||
2 1 1 3 1
|
||
0.912721796200 -0.124519126372
|
||
0.153493929200 0.624722004150
|
||
0.042965256400 0.770854982924
|
||
3 2 2 6 1
|
||
47.516387131900 0.028133610244
|
||
13.482942435700 0.154988263078
|
||
4.678991829500 0.432953009773
|
||
1.685747694000 0.632311192841
|
||
0.551838294300 0.578512730909
|
||
0.152137375000 0.230747492282
|
||
#
|
||
Fe qvSZPs-GTH-q16 q-vSZPs-GTH-q16 qvSZPs-UZH-q16 q-vSZPs-UZH-q16 qvSZPs-q16 q-vSZPs-q16
|
||
3
|
||
1 0 0 5 1
|
||
1.434500814900 0.082743166190
|
||
0.838422287600 -0.352444366366
|
||
0.253649063100 0.009342097098
|
||
0.110062962900 0.800560174103
|
||
0.026261769300 0.477443891916
|
||
2 1 1 3 1
|
||
0.912721796200 -0.124519126372
|
||
0.153493929200 0.624722004150
|
||
0.042965256400 0.770854982924
|
||
3 2 2 6 1
|
||
47.516387131900 0.028133610244
|
||
13.482942435700 0.154988263078
|
||
4.678991829500 0.432953009773
|
||
1.685747694000 0.632311192841
|
||
0.551838294300 0.578512730909
|
||
0.152137375000 0.230747492282
|
||
#
|
||
Co qvSZPs-GTH-q9 q-vSZPs-GTH-q9 qvSZPs-UZH-q9 q-vSZPs-UZH-q9 qvSZPs-q9 q-vSZPs-q9
|
||
3
|
||
1 0 0 5 1
|
||
1.365536209600 0.077685262960
|
||
0.833368788200 -0.351941674394
|
||
0.310110331700 0.010204160763
|
||
0.130410019700 0.691171025614
|
||
0.036994701300 0.626323036618
|
||
2 1 1 3 1
|
||
0.976987433800 -0.120839450996
|
||
0.176856024300 0.450479352761
|
||
0.089466161300 0.884571184144
|
||
3 2 2 6 1
|
||
49.295500467400 0.031958370351
|
||
14.217282975800 0.167580764013
|
||
4.957141748900 0.457967052088
|
||
1.775576742100 0.643399510141
|
||
0.576306213500 0.560576634628
|
||
0.152137375000 0.181528059424
|
||
#
|
||
Co qvSZPs-GTH-q17 q-vSZPs-GTH-q17 qvSZPs-UZH-q17 q-vSZPs-UZH-q17 qvSZPs-q17 q-vSZPs-q17
|
||
3
|
||
1 0 0 5 1
|
||
1.365536209600 0.077685262960
|
||
0.833368788200 -0.351941674394
|
||
0.310110331700 0.010204160763
|
||
0.130410019700 0.691171025614
|
||
0.036994701300 0.626323036618
|
||
2 1 1 3 1
|
||
0.976987433800 -0.120839450996
|
||
0.176856024300 0.450479352761
|
||
0.089466161300 0.884571184144
|
||
3 2 2 6 1
|
||
49.295500467400 0.031958370351
|
||
14.217282975800 0.167580764013
|
||
4.957141748900 0.457967052088
|
||
1.775576742100 0.643399510141
|
||
0.576306213500 0.560576634628
|
||
0.152137375000 0.181528059424
|
||
#
|
||
Ni qvSZPs-GTH-q10 q-vSZPs-GTH-q10 qvSZPs-UZH-q10 q-vSZPs-UZH-q10 qvSZPs-q10 q-vSZPs-q10
|
||
3
|
||
1 0 0 5 1
|
||
1.447030071300 0.103697774140
|
||
0.941203243600 -0.361010811565
|
||
0.288739560300 0.011803423356
|
||
0.114767416100 0.845092355335
|
||
0.028288349000 0.380259852893
|
||
2 1 1 3 1
|
||
1.128618708800 -0.134130940278
|
||
0.170978870100 0.735856775469
|
||
0.052741661700 0.663719592039
|
||
3 2 2 6 1
|
||
56.662646048100 0.029666171446
|
||
15.896342232000 0.171397416815
|
||
5.451693714400 0.460474488350
|
||
1.923706168100 0.639389007908
|
||
0.610785843200 0.548639115224
|
||
0.152137375000 0.218821633237
|
||
#
|
||
Ni qvSZPs-GTH-q18 q-vSZPs-GTH-q18 qvSZPs-UZH-q18 q-vSZPs-UZH-q18 qvSZPs-q18 q-vSZPs-q18
|
||
3
|
||
1 0 0 5 1
|
||
1.447030071300 0.103697774140
|
||
0.941203243600 -0.361010811565
|
||
0.288739560300 0.011803423356
|
||
0.114767416100 0.845092355335
|
||
0.028288349000 0.380259852893
|
||
2 1 1 3 1
|
||
1.128618708800 -0.134130940278
|
||
0.170978870100 0.735856775469
|
||
0.052741661700 0.663719592039
|
||
3 2 2 6 1
|
||
56.662646048100 0.029666171446
|
||
15.896342232000 0.171397416815
|
||
5.451693714400 0.460474488350
|
||
1.923706168100 0.639389007908
|
||
0.610785843200 0.548639115224
|
||
0.152137375000 0.218821633237
|
||
#
|
||
Cu qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1
|
||
3
|
||
1 0 0 5 1
|
||
1.511342334400 0.074505929154
|
||
0.955884655000 -0.323665434084
|
||
0.244510270800 0.008732433765
|
||
0.157973662300 0.487428253876
|
||
0.055511270400 0.807481885384
|
||
2 1 1 3 1
|
||
1.112219420200 -0.102889052378
|
||
0.189020022700 0.553100438285
|
||
0.097053428000 0.826736807013
|
||
3 2 2 6 1
|
||
56.391284917100 0.035560784980
|
||
16.081969785700 0.191309879391
|
||
5.568478500900 0.488505213244
|
||
1.952427309600 0.644537431439
|
||
0.610138165100 0.518674409792
|
||
0.152137375000 0.197603070203
|
||
#
|
||
Cu qvSZPs-GTH-q11 q-vSZPs-GTH-q11 qvSZPs-UZH-q11 q-vSZPs-UZH-q11 qvSZPs-q11 q-vSZPs-q11
|
||
3
|
||
1 0 0 5 1
|
||
1.511342334400 0.074505929154
|
||
0.955884655000 -0.323665434084
|
||
0.244510270800 0.008732433765
|
||
0.157973662300 0.487428253876
|
||
0.055511270400 0.807481885384
|
||
2 1 1 3 1
|
||
1.112219420200 -0.102889052378
|
||
0.189020022700 0.553100438285
|
||
0.097053428000 0.826736807013
|
||
3 2 2 6 1
|
||
56.391284917100 0.035560784980
|
||
16.081969785700 0.191309879391
|
||
5.568478500900 0.488505213244
|
||
1.952427309600 0.644537431439
|
||
0.610138165100 0.518674409792
|
||
0.152137375000 0.197603070203
|
||
#
|
||
Cu qvSZPs-GTH-q19 q-vSZPs-GTH-q19 qvSZPs-UZH-q19 q-vSZPs-UZH-q19 qvSZPs-q19 q-vSZPs-q19
|
||
3
|
||
1 0 0 5 1
|
||
1.511342334400 0.074505929154
|
||
0.955884655000 -0.323665434084
|
||
0.244510270800 0.008732433765
|
||
0.157973662300 0.487428253876
|
||
0.055511270400 0.807481885384
|
||
2 1 1 3 1
|
||
1.112219420200 -0.102889052378
|
||
0.189020022700 0.553100438285
|
||
0.097053428000 0.826736807013
|
||
3 2 2 6 1
|
||
56.391284917100 0.035560784980
|
||
16.081969785700 0.191309879391
|
||
5.568478500900 0.488505213244
|
||
1.952427309600 0.644537431439
|
||
0.610138165100 0.518674409792
|
||
0.152137375000 0.197603070203
|
||
#
|
||
Zn qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2
|
||
3
|
||
1 0 0 5 1
|
||
1.808322451400 0.162538244432
|
||
1.134153919500 -0.419041133246
|
||
0.369113731500 0.016181871495
|
||
0.149596801600 0.714736121101
|
||
0.051912223100 0.535608319552
|
||
2 1 1 3 1
|
||
1.217874206300 -0.055073166739
|
||
0.183273896800 0.520612538534
|
||
0.047983813100 0.852014982865
|
||
3 2 2 2 1
|
||
0.195944228500 0.120195633534
|
||
0.070406678900 0.992750225223
|
||
#
|
||
Zn qvSZPs-GTH-q12 q-vSZPs-GTH-q12 qvSZPs-UZH-q12 q-vSZPs-UZH-q12 qvSZPs-q12 q-vSZPs-q12
|
||
3
|
||
1 0 0 5 1
|
||
1.808322451400 0.162538244432
|
||
1.134153919500 -0.419041133246
|
||
0.369113731500 0.016181871495
|
||
0.149596801600 0.714736121101
|
||
0.051912223100 0.535608319552
|
||
2 1 1 3 1
|
||
1.217874206300 -0.055073166739
|
||
0.183273896800 0.520612538534
|
||
0.047983813100 0.852014982865
|
||
3 2 2 2 1
|
||
0.195944228500 0.120195633534
|
||
0.070406678900 0.992750225223
|
||
#
|
||
Zn qvSZPs-GTH-q20 q-vSZPs-GTH-q20 qvSZPs-UZH-q20 q-vSZPs-UZH-q20 qvSZPs-q20 q-vSZPs-q20
|
||
3
|
||
1 0 0 5 1
|
||
1.808322451400 0.162538244432
|
||
1.134153919500 -0.419041133246
|
||
0.369113731500 0.016181871495
|
||
0.149596801600 0.714736121101
|
||
0.051912223100 0.535608319552
|
||
2 1 1 3 1
|
||
1.217874206300 -0.055073166739
|
||
0.183273896800 0.520612538534
|
||
0.047983813100 0.852014982865
|
||
3 2 2 2 1
|
||
0.195944228500 0.120195633534
|
||
0.070406678900 0.992750225223
|
||
#
|
||
Ga qvSZPs-GTH-q3 q-vSZPs-GTH-q3 qvSZPs-UZH-q3 q-vSZPs-UZH-q3 qvSZPs-q3 q-vSZPs-q3
|
||
3
|
||
1 0 0 5 1
|
||
3.278146374100 0.174623604109
|
||
1.735367734800 -0.483972139925
|
||
0.221778504500 0.221469446812
|
||
0.179502213300 0.594717114962
|
||
0.067122211500 0.576663161616
|
||
2 1 1 4 1
|
||
1.059901556100 -0.308297057755
|
||
0.777684364400 0.302195154967
|
||
0.190933992300 0.444348108090
|
||
0.065492243500 0.784975013189
|
||
3 2 2 2 1
|
||
0.344511379000 0.014141733322
|
||
0.105964339600 0.999900000689
|
||
#
|
||
Ga qvSZPs-GTH-q13 q-vSZPs-GTH-q13 qvSZPs-UZH-q13 q-vSZPs-UZH-q13 qvSZPs-q13 q-vSZPs-q13
|
||
3
|
||
1 0 0 5 1
|
||
3.278146374100 0.174623604109
|
||
1.735367734800 -0.483972139925
|
||
0.221778504500 0.221469446812
|
||
0.179502213300 0.594717114962
|
||
0.067122211500 0.576663161616
|
||
2 1 1 4 1
|
||
1.059901556100 -0.308297057755
|
||
0.777684364400 0.302195154967
|
||
0.190933992300 0.444348108090
|
||
0.065492243500 0.784975013189
|
||
3 2 2 2 1
|
||
0.344511379000 0.014141733322
|
||
0.105964339600 0.999900000689
|
||
#
|
||
Ga qvSZPs-GTH-q21 q-vSZPs-GTH-q21 qvSZPs-UZH-q21 q-vSZPs-UZH-q21 qvSZPs-q21 q-vSZPs-q21
|
||
3
|
||
1 0 0 5 1
|
||
3.278146374100 0.174623604109
|
||
1.735367734800 -0.483972139925
|
||
0.221778504500 0.221469446812
|
||
0.179502213300 0.594717114962
|
||
0.067122211500 0.576663161616
|
||
2 1 1 4 1
|
||
1.059901556100 -0.308297057755
|
||
0.777684364400 0.302195154967
|
||
0.190933992300 0.444348108090
|
||
0.065492243500 0.784975013189
|
||
3 2 2 2 1
|
||
0.344511379000 0.014141733322
|
||
0.105964339600 0.999900000689
|
||
#
|
||
Ge qvSZPs-GTH-q4 q-vSZPs-GTH-q4 qvSZPs-UZH-q4 q-vSZPs-UZH-q4 qvSZPs-q4 q-vSZPs-q4
|
||
3
|
||
1 0 0 6 1
|
||
3.178402010400 0.247115335684
|
||
1.917240683600 -0.569635352617
|
||
0.287906364800 0.237379050260
|
||
0.191645661100 0.695166487638
|
||
0.071638286600 0.136395722724
|
||
0.059486649200 0.237150845883
|
||
2 1 1 5 1
|
||
1.211088691000 -0.346776913491
|
||
0.814318366100 0.314243557462
|
||
0.241195856400 0.637203313716
|
||
0.084267599200 0.504697282448
|
||
0.079326208700 0.346769878943
|
||
3 2 2 2 1
|
||
0.374243013900 0.304101087653
|
||
0.119928823400 0.952639768479
|
||
#
|
||
Ge qvSZPs-GTH-q14 q-vSZPs-GTH-q14 qvSZPs-UZH-q14 q-vSZPs-UZH-q14 qvSZPs-q14 q-vSZPs-q14
|
||
3
|
||
1 0 0 6 1
|
||
3.178402010400 0.247115335684
|
||
1.917240683600 -0.569635352617
|
||
0.287906364800 0.237379050260
|
||
0.191645661100 0.695166487638
|
||
0.071638286600 0.136395722724
|
||
0.059486649200 0.237150845883
|
||
2 1 1 5 1
|
||
1.211088691000 -0.346776913491
|
||
0.814318366100 0.314243557462
|
||
0.241195856400 0.637203313716
|
||
0.084267599200 0.504697282448
|
||
0.079326208700 0.346769878943
|
||
3 2 2 2 1
|
||
0.374243013900 0.304101087653
|
||
0.119928823400 0.952639768479
|
||
#
|
||
Ge qvSZPs-GTH-q22 q-vSZPs-GTH-q22 qvSZPs-UZH-q22 q-vSZPs-UZH-q22 qvSZPs-q22 q-vSZPs-q22
|
||
3
|
||
1 0 0 6 1
|
||
3.178402010400 0.247115335684
|
||
1.917240683600 -0.569635352617
|
||
0.287906364800 0.237379050260
|
||
0.191645661100 0.695166487638
|
||
0.071638286600 0.136395722724
|
||
0.059486649200 0.237150845883
|
||
2 1 1 5 1
|
||
1.211088691000 -0.346776913491
|
||
0.814318366100 0.314243557462
|
||
0.241195856400 0.637203313716
|
||
0.084267599200 0.504697282448
|
||
0.079326208700 0.346769878943
|
||
3 2 2 2 1
|
||
0.374243013900 0.304101087653
|
||
0.119928823400 0.952639768479
|
||
#
|
||
As qvSZPs-GTH-q5 q-vSZPs-GTH-q5 qvSZPs-UZH-q5 q-vSZPs-UZH-q5 qvSZPs-q5 q-vSZPs-q5
|
||
3
|
||
1 0 0 6 1
|
||
3.395983452100 0.181533523063
|
||
1.877471817800 -0.546655236283
|
||
0.377307323200 0.335271820123
|
||
0.221645494000 0.689545837261
|
||
0.137410048700 0.096568593622
|
||
0.072853413000 0.266472295599
|
||
2 1 1 5 1
|
||
1.341205618300 -0.432493516841
|
||
0.936816242100 0.400923955405
|
||
0.327804417600 0.484442220625
|
||
0.168557387200 0.558700906586
|
||
0.064428014900 0.324620350147
|
||
3 2 2 2 1
|
||
0.287165023000 0.898581521705
|
||
0.083807069100 0.438806618967
|
||
#
|
||
As qvSZPs-GTH-q15 q-vSZPs-GTH-q15 qvSZPs-UZH-q15 q-vSZPs-UZH-q15 qvSZPs-q15 q-vSZPs-q15
|
||
3
|
||
1 0 0 6 1
|
||
3.395983452100 0.181533523063
|
||
1.877471817800 -0.546655236283
|
||
0.377307323200 0.335271820123
|
||
0.221645494000 0.689545837261
|
||
0.137410048700 0.096568593622
|
||
0.072853413000 0.266472295599
|
||
2 1 1 5 1
|
||
1.341205618300 -0.432493516841
|
||
0.936816242100 0.400923955405
|
||
0.327804417600 0.484442220625
|
||
0.168557387200 0.558700906586
|
||
0.064428014900 0.324620350147
|
||
3 2 2 2 1
|
||
0.287165023000 0.898581521705
|
||
0.083807069100 0.438806618967
|
||
#
|
||
As qvSZPs-GTH-q23 q-vSZPs-GTH-q23 qvSZPs-UZH-q23 q-vSZPs-UZH-q23 qvSZPs-q23 q-vSZPs-q23
|
||
3
|
||
1 0 0 6 1
|
||
3.395983452100 0.181533523063
|
||
1.877471817800 -0.546655236283
|
||
0.377307323200 0.335271820123
|
||
0.221645494000 0.689545837261
|
||
0.137410048700 0.096568593622
|
||
0.072853413000 0.266472295599
|
||
2 1 1 5 1
|
||
1.341205618300 -0.432493516841
|
||
0.936816242100 0.400923955405
|
||
0.327804417600 0.484442220625
|
||
0.168557387200 0.558700906586
|
||
0.064428014900 0.324620350147
|
||
3 2 2 2 1
|
||
0.287165023000 0.898581521705
|
||
0.083807069100 0.438806618967
|
||
#
|
||
Se qvSZPs-GTH-q6 q-vSZPs-GTH-q6 qvSZPs-UZH-q6 q-vSZPs-UZH-q6 qvSZPs-q6 q-vSZPs-q6
|
||
3
|
||
1 0 0 6 1
|
||
3.693336011700 0.231568453638
|
||
2.191486828100 -0.587355114425
|
||
0.357515814400 0.678083292439
|
||
0.191281678200 0.331624435449
|
||
0.128789545500 0.148602009841
|
||
0.067708308900 0.097651143562
|
||
2 1 1 5 1
|
||
1.458388177400 -0.364101179695
|
||
1.012445766100 0.372275565750
|
||
0.367820413100 0.570676018435
|
||
0.185987069600 0.559549752629
|
||
0.077192899000 0.300123625205
|
||
3 2 2 2 1
|
||
0.323503617700 0.950275435692
|
||
0.111942000800 0.311410655439
|
||
#
|
||
Se qvSZPs-GTH-q16 q-vSZPs-GTH-q16 qvSZPs-UZH-q16 q-vSZPs-UZH-q16 qvSZPs-q16 q-vSZPs-q16
|
||
3
|
||
1 0 0 6 1
|
||
3.693336011700 0.231568453638
|
||
2.191486828100 -0.587355114425
|
||
0.357515814400 0.678083292439
|
||
0.191281678200 0.331624435449
|
||
0.128789545500 0.148602009841
|
||
0.067708308900 0.097651143562
|
||
2 1 1 5 1
|
||
1.458388177400 -0.364101179695
|
||
1.012445766100 0.372275565750
|
||
0.367820413100 0.570676018435
|
||
0.185987069600 0.559549752629
|
||
0.077192899000 0.300123625205
|
||
3 2 2 2 1
|
||
0.323503617700 0.950275435692
|
||
0.111942000800 0.311410655439
|
||
#
|
||
Se qvSZPs-GTH-q24 q-vSZPs-GTH-q24 qvSZPs-UZH-q24 q-vSZPs-UZH-q24 qvSZPs-q24 q-vSZPs-q24
|
||
3
|
||
1 0 0 6 1
|
||
3.693336011700 0.231568453638
|
||
2.191486828100 -0.587355114425
|
||
0.357515814400 0.678083292439
|
||
0.191281678200 0.331624435449
|
||
0.128789545500 0.148602009841
|
||
0.067708308900 0.097651143562
|
||
2 1 1 5 1
|
||
1.458388177400 -0.364101179695
|
||
1.012445766100 0.372275565750
|
||
0.367820413100 0.570676018435
|
||
0.185987069600 0.559549752629
|
||
0.077192899000 0.300123625205
|
||
3 2 2 2 1
|
||
0.323503617700 0.950275435692
|
||
0.111942000800 0.311410655439
|
||
#
|
||
Br qvSZPs-GTH-q7 q-vSZPs-GTH-q7 qvSZPs-UZH-q7 q-vSZPs-UZH-q7 qvSZPs-q7 q-vSZPs-q7
|
||
3
|
||
1 0 0 6 1
|
||
4.529136907300 0.147260171935
|
||
2.296486129600 -0.532906816147
|
||
0.425854282800 0.693125804900
|
||
0.245054383700 0.385477076974
|
||
0.135905729000 0.245443355566
|
||
0.076436858000 0.071178423580
|
||
2 1 1 5 1
|
||
1.772166546300 -0.389452271702
|
||
1.308621663000 0.344640546332
|
||
0.464272443700 0.560872557608
|
||
0.204682084700 0.573777268944
|
||
0.087629703900 0.292833470860
|
||
3 2 2 2 1
|
||
0.459746523200 0.727313095902
|
||
0.183830425400 0.686305806859
|
||
#
|
||
Br qvSZPs-GTH-q17 q-vSZPs-GTH-q17 qvSZPs-UZH-q17 q-vSZPs-UZH-q17 qvSZPs-q17 q-vSZPs-q17
|
||
3
|
||
1 0 0 6 1
|
||
4.529136907300 0.147260171935
|
||
2.296486129600 -0.532906816147
|
||
0.425854282800 0.693125804900
|
||
0.245054383700 0.385477076974
|
||
0.135905729000 0.245443355566
|
||
0.076436858000 0.071178423580
|
||
2 1 1 5 1
|
||
1.772166546300 -0.389452271702
|
||
1.308621663000 0.344640546332
|
||
0.464272443700 0.560872557608
|
||
0.204682084700 0.573777268944
|
||
0.087629703900 0.292833470860
|
||
3 2 2 2 1
|
||
0.459746523200 0.727313095902
|
||
0.183830425400 0.686305806859
|
||
#
|
||
Br qvSZPs-GTH-q25 q-vSZPs-GTH-q25 qvSZPs-UZH-q25 q-vSZPs-UZH-q25 qvSZPs-q25 q-vSZPs-q25
|
||
3
|
||
1 0 0 6 1
|
||
4.529136907300 0.147260171935
|
||
2.296486129600 -0.532906816147
|
||
0.425854282800 0.693125804900
|
||
0.245054383700 0.385477076974
|
||
0.135905729000 0.245443355566
|
||
0.076436858000 0.071178423580
|
||
2 1 1 5 1
|
||
1.772166546300 -0.389452271702
|
||
1.308621663000 0.344640546332
|
||
0.464272443700 0.560872557608
|
||
0.204682084700 0.573777268944
|
||
0.087629703900 0.292833470860
|
||
3 2 2 2 1
|
||
0.459746523200 0.727313095902
|
||
0.183830425400 0.686305806859
|
||
#
|
||
Kr qvSZPs-GTH-q8 q-vSZPs-GTH-q8 qvSZPs-UZH-q8 q-vSZPs-UZH-q8 qvSZPs-q8 q-vSZPs-q8
|
||
3
|
||
1 0 0 6 1
|
||
4.155103474700 0.292001113273
|
||
2.821425338600 -0.612666670137
|
||
0.461726201000 0.665773686501
|
||
0.223253752100 0.287554189382
|
||
0.162105840600 0.112216168014
|
||
0.069853464100 0.028989986536
|
||
2 1 1 5 1
|
||
2.089143241000 -0.340039468092
|
||
1.455599015800 0.290025067741
|
||
0.555944783600 0.564265431443
|
||
0.251466682700 0.630725671301
|
||
0.104166719700 0.289910797765
|
||
3 2 2 2 1
|
||
0.489723085800 0.598635837533
|
||
0.173706999200 0.801021306846
|
||
#
|
||
Kr qvSZPs-GTH-q18 q-vSZPs-GTH-q18 qvSZPs-UZH-q18 q-vSZPs-UZH-q18 qvSZPs-q18 q-vSZPs-q18
|
||
3
|
||
1 0 0 6 1
|
||
4.155103474700 0.292001113273
|
||
2.821425338600 -0.612666670137
|
||
0.461726201000 0.665773686501
|
||
0.223253752100 0.287554189382
|
||
0.162105840600 0.112216168014
|
||
0.069853464100 0.028989986536
|
||
2 1 1 5 1
|
||
2.089143241000 -0.340039468092
|
||
1.455599015800 0.290025067741
|
||
0.555944783600 0.564265431443
|
||
0.251466682700 0.630725671301
|
||
0.104166719700 0.289910797765
|
||
3 2 2 2 1
|
||
0.489723085800 0.598635837533
|
||
0.173706999200 0.801021306846
|
||
#
|
||
Kr qvSZPs-GTH-q26 q-vSZPs-GTH-q26 qvSZPs-UZH-q26 q-vSZPs-UZH-q26 qvSZPs-q26 q-vSZPs-q26
|
||
3
|
||
1 0 0 6 1
|
||
4.155103474700 0.292001113273
|
||
2.821425338600 -0.612666670137
|
||
0.461726201000 0.665773686501
|
||
0.223253752100 0.287554189382
|
||
0.162105840600 0.112216168014
|
||
0.069853464100 0.028989986536
|
||
2 1 1 5 1
|
||
2.089143241000 -0.340039468092
|
||
1.455599015800 0.290025067741
|
||
0.555944783600 0.564265431443
|
||
0.251466682700 0.630725671301
|
||
0.104166719700 0.289910797765
|
||
3 2 2 2 1
|
||
0.489723085800 0.598635837533
|
||
0.173706999200 0.801021306846
|
||
#
|
||
Rb qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1
|
||
3
|
||
1 0 0 4 1
|
||
0.574954674200 0.212772292779
|
||
0.342012704800 -0.470894557051
|
||
0.025949407400 0.806657019426
|
||
0.018525224200 0.286863592281
|
||
2 1 1 3 1
|
||
0.156817807800 -0.163752603902
|
||
0.084953665100 0.152205412994
|
||
0.022113439500 0.974688974479
|
||
3 2 2 2 1
|
||
0.332607384900 0.383585628525
|
||
0.089324717100 0.923505314326
|
||
#
|
||
Rb qvSZPs-GTH-q9 q-vSZPs-GTH-q9 qvSZPs-UZH-q9 q-vSZPs-UZH-q9 qvSZPs-q9 q-vSZPs-q9
|
||
3
|
||
1 0 0 4 1
|
||
0.574954674200 0.212772292779
|
||
0.342012704800 -0.470894557051
|
||
0.025949407400 0.806657019426
|
||
0.018525224200 0.286863592281
|
||
2 1 1 3 1
|
||
0.156817807800 -0.163752603902
|
||
0.084953665100 0.152205412994
|
||
0.022113439500 0.974688974479
|
||
3 2 2 2 1
|
||
0.332607384900 0.383585628525
|
||
0.089324717100 0.923505314326
|
||
#
|
||
Sr qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2
|
||
3
|
||
1 0 0 4 1
|
||
0.625515619072 0.201779482124
|
||
0.403505236653 -0.456233694223
|
||
0.043559654890 0.843171605561
|
||
0.032128070355 0.161347224675
|
||
2 1 1 4 1
|
||
0.283992916364 -0.015581244672
|
||
0.183151759639 -0.200652422582
|
||
0.097405001421 0.588766910175
|
||
0.032089520206 0.789051809663
|
||
3 2 2 2 1
|
||
0.462705407432 0.147868624089
|
||
0.112534396884 0.975302780104
|
||
#
|
||
Sr qvSZPs-GTH-q10 q-vSZPs-GTH-q10 qvSZPs-UZH-q10 q-vSZPs-UZH-q10 qvSZPs-q10 q-vSZPs-q10
|
||
3
|
||
1 0 0 4 1
|
||
0.625515619072 0.201779482124
|
||
0.403505236653 -0.456233694223
|
||
0.043559654890 0.843171605561
|
||
0.032128070355 0.161347224675
|
||
2 1 1 4 1
|
||
0.283992916364 -0.015581244672
|
||
0.183151759639 -0.200652422582
|
||
0.097405001421 0.588766910175
|
||
0.032089520206 0.789051809663
|
||
3 2 2 2 1
|
||
0.462705407432 0.147868624089
|
||
0.112534396884 0.975302780104
|
||
#
|
||
Y qvSZPs-GTH-q3 q-vSZPs-GTH-q3 qvSZPs-UZH-q3 q-vSZPs-UZH-q3 qvSZPs-q3 q-vSZPs-q3
|
||
3
|
||
1 0 0 5 1
|
||
0.676476595800 0.139085319102
|
||
0.380066584500 -0.482726570949
|
||
0.103504471100 0.380837106151
|
||
0.051674976000 0.033954332544
|
||
0.032211994700 0.775525972222
|
||
2 1 1 3 1
|
||
0.289011046000 -0.300875457113
|
||
0.100873519900 0.711281179975
|
||
0.090443361700 0.635258248526
|
||
3 2 2 6 1
|
||
8.238454624400 -0.011914497022
|
||
2.283278923000 0.037537824687
|
||
0.901040387000 0.314657099617
|
||
0.365059963000 0.540104569452
|
||
0.157970995100 0.450722864054
|
||
0.071302666900 0.636062748489
|
||
#
|
||
Y qvSZPs-GTH-q11 q-vSZPs-GTH-q11 qvSZPs-UZH-q11 q-vSZPs-UZH-q11 qvSZPs-q11 q-vSZPs-q11
|
||
3
|
||
1 0 0 5 1
|
||
0.676476595800 0.139085319102
|
||
0.380066584500 -0.482726570949
|
||
0.103504471100 0.380837106151
|
||
0.051674976000 0.033954332544
|
||
0.032211994700 0.775525972222
|
||
2 1 1 3 1
|
||
0.289011046000 -0.300875457113
|
||
0.100873519900 0.711281179975
|
||
0.090443361700 0.635258248526
|
||
3 2 2 6 1
|
||
8.238454624400 -0.011914497022
|
||
2.283278923000 0.037537824687
|
||
0.901040387000 0.314657099617
|
||
0.365059963000 0.540104569452
|
||
0.157970995100 0.450722864054
|
||
0.071302666900 0.636062748489
|
||
#
|
||
Zr qvSZPs-GTH-q4 q-vSZPs-GTH-q4 qvSZPs-UZH-q4 q-vSZPs-UZH-q4 qvSZPs-q4 q-vSZPs-q4
|
||
3
|
||
1 0 0 5 1
|
||
0.539276139500 0.108243196582
|
||
0.344459848600 -0.504712905685
|
||
0.282723475900 0.044527483894
|
||
0.137149409600 0.262333047533
|
||
0.047828907700 0.814092727261
|
||
2 1 1 3 1
|
||
0.348979199200 -0.151103720840
|
||
0.114248446500 0.327345288617
|
||
0.053778087700 0.932744727977
|
||
3 2 2 6 1
|
||
10.081046000900 -0.011758169233
|
||
2.248770755200 0.070641937098
|
||
0.918852743300 0.450268073285
|
||
0.364082383400 0.688388274572
|
||
0.147781222800 0.445940005828
|
||
0.064391964600 0.345527450419
|
||
#
|
||
Zr qvSZPs-GTH-q12 q-vSZPs-GTH-q12 qvSZPs-UZH-q12 q-vSZPs-UZH-q12 qvSZPs-q12 q-vSZPs-q12
|
||
3
|
||
1 0 0 5 1
|
||
0.539276139500 0.108243196582
|
||
0.344459848600 -0.504712905685
|
||
0.282723475900 0.044527483894
|
||
0.137149409600 0.262333047533
|
||
0.047828907700 0.814092727261
|
||
2 1 1 3 1
|
||
0.348979199200 -0.151103720840
|
||
0.114248446500 0.327345288617
|
||
0.053778087700 0.932744727977
|
||
3 2 2 6 1
|
||
10.081046000900 -0.011758169233
|
||
2.248770755200 0.070641937098
|
||
0.918852743300 0.450268073285
|
||
0.364082383400 0.688388274572
|
||
0.147781222800 0.445940005828
|
||
0.064391964600 0.345527450419
|
||
#
|
||
Nb qvSZPs-GTH-q5 q-vSZPs-GTH-q5 qvSZPs-UZH-q5 q-vSZPs-UZH-q5 qvSZPs-q5 q-vSZPs-q5
|
||
3
|
||
1 0 0 5 1
|
||
0.778556292000 0.088570774705
|
||
0.437417780700 -0.446847451727
|
||
0.177370133500 0.058300642704
|
||
0.105286600400 0.355650521621
|
||
0.049039575800 0.814000193049
|
||
2 1 1 3 1
|
||
0.394855101800 -0.205725434717
|
||
0.104330305500 0.812299723667
|
||
0.089518888400 0.545752878545
|
||
3 2 2 6 1
|
||
10.190822538300 -0.015329537902
|
||
1.868190850400 0.175081059120
|
||
0.885431495700 0.517408644259
|
||
0.381285783700 0.712959283381
|
||
0.152888148000 0.390376984744
|
||
0.075531396600 0.201729504223
|
||
#
|
||
Nb qvSZPs-GTH-q13 q-vSZPs-GTH-q13 qvSZPs-UZH-q13 q-vSZPs-UZH-q13 qvSZPs-q13 q-vSZPs-q13
|
||
3
|
||
1 0 0 5 1
|
||
0.778556292000 0.088570774705
|
||
0.437417780700 -0.446847451727
|
||
0.177370133500 0.058300642704
|
||
0.105286600400 0.355650521621
|
||
0.049039575800 0.814000193049
|
||
2 1 1 3 1
|
||
0.394855101800 -0.205725434717
|
||
0.104330305500 0.812299723667
|
||
0.089518888400 0.545752878545
|
||
3 2 2 6 1
|
||
10.190822538300 -0.015329537902
|
||
1.868190850400 0.175081059120
|
||
0.885431495700 0.517408644259
|
||
0.381285783700 0.712959283381
|
||
0.152888148000 0.390376984744
|
||
0.075531396600 0.201729504223
|
||
#
|
||
Mo qvSZPs-GTH-q6 q-vSZPs-GTH-q6 qvSZPs-UZH-q6 q-vSZPs-UZH-q6 qvSZPs-q6 q-vSZPs-q6
|
||
3
|
||
1 0 0 5 1
|
||
0.712946504000 0.155665288057
|
||
0.461913852800 -0.569137836091
|
||
0.122341948200 0.666523537303
|
||
0.053498719200 0.222024261090
|
||
0.032994561700 0.397871893116
|
||
2 1 1 3 1
|
||
0.437483165900 -0.409747600198
|
||
0.191953205900 0.232179114970
|
||
0.113817173100 0.882156314212
|
||
3 2 2 6 1
|
||
11.079469031900 -0.019514096719
|
||
3.599057614000 0.048910037750
|
||
1.354286056400 0.471604372145
|
||
0.577025307000 0.681412513349
|
||
0.249389809600 0.493024798023
|
||
0.109695273900 0.259653345053
|
||
#
|
||
Mo qvSZPs-GTH-q14 q-vSZPs-GTH-q14 qvSZPs-UZH-q14 q-vSZPs-UZH-q14 qvSZPs-q14 q-vSZPs-q14
|
||
3
|
||
1 0 0 5 1
|
||
0.712946504000 0.155665288057
|
||
0.461913852800 -0.569137836091
|
||
0.122341948200 0.666523537303
|
||
0.053498719200 0.222024261090
|
||
0.032994561700 0.397871893116
|
||
2 1 1 3 1
|
||
0.437483165900 -0.409747600198
|
||
0.191953205900 0.232179114970
|
||
0.113817173100 0.882156314212
|
||
3 2 2 6 1
|
||
11.079469031900 -0.019514096719
|
||
3.599057614000 0.048910037750
|
||
1.354286056400 0.471604372145
|
||
0.577025307000 0.681412513349
|
||
0.249389809600 0.493024798023
|
||
0.109695273900 0.259653345053
|
||
#
|
||
Tc qvSZPs-GTH-q7 q-vSZPs-GTH-q7 qvSZPs-UZH-q7 q-vSZPs-UZH-q7 qvSZPs-q7 q-vSZPs-q7
|
||
3
|
||
1 0 0 5 1
|
||
0.963275794700 0.058779375787
|
||
0.474729257600 -0.441856496298
|
||
0.155446339200 0.389115390571
|
||
0.113024574700 0.039444052999
|
||
0.054015993600 0.805196374287
|
||
2 1 1 2 1
|
||
0.455917000600 -0.157086417161
|
||
0.138185608900 0.987584860933
|
||
3 2 2 6 1
|
||
14.500734890200 -0.015525610748
|
||
4.337655800800 0.030655473962
|
||
1.760969921700 0.356559977757
|
||
0.878780285400 0.625736556037
|
||
0.387809352600 0.607066587622
|
||
0.150620138700 0.334077985237
|
||
#
|
||
Tc qvSZPs-GTH-q15 q-vSZPs-GTH-q15 qvSZPs-UZH-q15 q-vSZPs-UZH-q15 qvSZPs-q15 q-vSZPs-q15
|
||
3
|
||
1 0 0 5 1
|
||
0.963275794700 0.058779375787
|
||
0.474729257600 -0.441856496298
|
||
0.155446339200 0.389115390571
|
||
0.113024574700 0.039444052999
|
||
0.054015993600 0.805196374287
|
||
2 1 1 2 1
|
||
0.455917000600 -0.157086417161
|
||
0.138185608900 0.987584860933
|
||
3 2 2 6 1
|
||
14.500734890200 -0.015525610748
|
||
4.337655800800 0.030655473962
|
||
1.760969921700 0.356559977757
|
||
0.878780285400 0.625736556037
|
||
0.387809352600 0.607066587622
|
||
0.150620138700 0.334077985237
|
||
#
|
||
Ru qvSZPs-GTH-q8 q-vSZPs-GTH-q8 qvSZPs-UZH-q8 q-vSZPs-UZH-q8 qvSZPs-q8 q-vSZPs-q8
|
||
3
|
||
1 0 0 5 1
|
||
1.073228361500 0.101294535707
|
||
0.584642537400 -0.441781015378
|
||
0.123471311200 0.570845816522
|
||
0.078189927800 0.050882719221
|
||
0.038267020000 0.682726119415
|
||
2 1 1 3 1
|
||
0.525328755700 -0.219453399098
|
||
0.143358015300 0.544244353671
|
||
0.048604783200 0.809714943126
|
||
3 2 2 6 1
|
||
14.190859440900 -0.018504597486
|
||
4.052381274500 0.043691580419
|
||
1.782065517800 0.426474466778
|
||
0.842024880300 0.629824559126
|
||
0.365789762200 0.576077604405
|
||
0.138879442800 0.295505961502
|
||
#
|
||
Ru qvSZPs-GTH-q16 q-vSZPs-GTH-q16 qvSZPs-UZH-q16 q-vSZPs-UZH-q16 qvSZPs-q16 q-vSZPs-q16
|
||
3
|
||
1 0 0 5 1
|
||
1.073228361500 0.101294535707
|
||
0.584642537400 -0.441781015378
|
||
0.123471311200 0.570845816522
|
||
0.078189927800 0.050882719221
|
||
0.038267020000 0.682726119415
|
||
2 1 1 3 1
|
||
0.525328755700 -0.219453399098
|
||
0.143358015300 0.544244353671
|
||
0.048604783200 0.809714943126
|
||
3 2 2 6 1
|
||
14.190859440900 -0.018504597486
|
||
4.052381274500 0.043691580419
|
||
1.782065517800 0.426474466778
|
||
0.842024880300 0.629824559126
|
||
0.365789762200 0.576077604405
|
||
0.138879442800 0.295505961502
|
||
#
|
||
Rh qvSZPs-GTH-q9 q-vSZPs-GTH-q9 qvSZPs-UZH-q9 q-vSZPs-UZH-q9 qvSZPs-q9 q-vSZPs-q9
|
||
3
|
||
1 0 0 5 1
|
||
1.253432295600 0.095804707089
|
||
0.635369568800 -0.467179246606
|
||
0.152022352300 0.522876541122
|
||
0.068678682800 0.125723196228
|
||
0.050732174300 0.695240109829
|
||
2 1 1 3 1
|
||
0.498003865500 -0.280932818558
|
||
0.156388008600 0.612633174495
|
||
0.070095283900 0.738753913672
|
||
3 2 2 6 1
|
||
16.806748166500 -0.019302050094
|
||
5.727778879400 0.043737343778
|
||
1.883033158000 0.509177049049
|
||
0.849835628800 0.670995619283
|
||
0.366273456400 0.493517225915
|
||
0.145430902100 0.211326370740
|
||
#
|
||
Rh qvSZPs-GTH-q17 q-vSZPs-GTH-q17 qvSZPs-UZH-q17 q-vSZPs-UZH-q17 qvSZPs-q17 q-vSZPs-q17
|
||
3
|
||
1 0 0 5 1
|
||
1.253432295600 0.095804707089
|
||
0.635369568800 -0.467179246606
|
||
0.152022352300 0.522876541122
|
||
0.068678682800 0.125723196228
|
||
0.050732174300 0.695240109829
|
||
2 1 1 3 1
|
||
0.498003865500 -0.280932818558
|
||
0.156388008600 0.612633174495
|
||
0.070095283900 0.738753913672
|
||
3 2 2 6 1
|
||
16.806748166500 -0.019302050094
|
||
5.727778879400 0.043737343778
|
||
1.883033158000 0.509177049049
|
||
0.849835628800 0.670995619283
|
||
0.366273456400 0.493517225915
|
||
0.145430902100 0.211326370740
|
||
#
|
||
Pd qvSZPs-GTH-q10 q-vSZPs-GTH-q10 qvSZPs-UZH-q10 q-vSZPs-UZH-q10 qvSZPs-q10 q-vSZPs-q10
|
||
3
|
||
1 0 0 5 1
|
||
1.371979379000 0.067107966767
|
||
0.644199641100 -0.415698739095
|
||
0.107342614000 0.824666969548
|
||
0.049009000400 0.361511647954
|
||
0.018576196700 0.109200718135
|
||
2 1 1 3 1
|
||
0.588061218500 -0.279001862280
|
||
0.146345907300 0.744305906563
|
||
0.067053979100 0.606767400491
|
||
3 2 2 6 1
|
||
18.256062944200 -0.015699956196
|
||
3.781904163200 0.086175979604
|
||
1.908218886000 0.503069477228
|
||
0.883452311100 0.647101566082
|
||
0.374322129500 0.526611517614
|
||
0.135846028600 0.207817674145
|
||
#
|
||
Pd qvSZPs-GTH-q18 q-vSZPs-GTH-q18 qvSZPs-UZH-q18 q-vSZPs-UZH-q18 qvSZPs-q18 q-vSZPs-q18
|
||
3
|
||
1 0 0 5 1
|
||
1.371979379000 0.067107966767
|
||
0.644199641100 -0.415698739095
|
||
0.107342614000 0.824666969548
|
||
0.049009000400 0.361511647954
|
||
0.018576196700 0.109200718135
|
||
2 1 1 3 1
|
||
0.588061218500 -0.279001862280
|
||
0.146345907300 0.744305906563
|
||
0.067053979100 0.606767400491
|
||
3 2 2 6 1
|
||
18.256062944200 -0.015699956196
|
||
3.781904163200 0.086175979604
|
||
1.908218886000 0.503069477228
|
||
0.883452311100 0.647101566082
|
||
0.374322129500 0.526611517614
|
||
0.135846028600 0.207817674145
|
||
#
|
||
Ag qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1
|
||
3
|
||
1 0 0 5 1
|
||
1.688339244500 0.042366710224
|
||
0.655669492600 -0.372861923595
|
||
0.136602798200 0.576090657394
|
||
0.066610289800 0.055382586400
|
||
0.044054023900 0.724038238897
|
||
2 1 1 3 1
|
||
0.587049228400 -0.228417948775
|
||
0.154438374600 0.662892263031
|
||
0.073680276800 0.713021099471
|
||
3 2 2 6 1
|
||
17.653994183200 -0.019353538357
|
||
4.527478483900 0.047526409914
|
||
2.332240770200 0.446964576947
|
||
1.088964817400 0.676523302512
|
||
0.448555338900 0.545216651445
|
||
0.168643007000 0.206505137982
|
||
#
|
||
Ag qvSZPs-GTH-q11 q-vSZPs-GTH-q11 qvSZPs-UZH-q11 q-vSZPs-UZH-q11 qvSZPs-q11 q-vSZPs-q11
|
||
3
|
||
1 0 0 5 1
|
||
1.688339244500 0.042366710224
|
||
0.655669492600 -0.372861923595
|
||
0.136602798200 0.576090657394
|
||
0.066610289800 0.055382586400
|
||
0.044054023900 0.724038238897
|
||
2 1 1 3 1
|
||
0.587049228400 -0.228417948775
|
||
0.154438374600 0.662892263031
|
||
0.073680276800 0.713021099471
|
||
3 2 2 6 1
|
||
17.653994183200 -0.019353538357
|
||
4.527478483900 0.047526409914
|
||
2.332240770200 0.446964576947
|
||
1.088964817400 0.676523302512
|
||
0.448555338900 0.545216651445
|
||
0.168643007000 0.206505137982
|
||
#
|
||
Ag qvSZPs-GTH-q19 q-vSZPs-GTH-q19 qvSZPs-UZH-q19 q-vSZPs-UZH-q19 qvSZPs-q19 q-vSZPs-q19
|
||
3
|
||
1 0 0 5 1
|
||
1.688339244500 0.042366710224
|
||
0.655669492600 -0.372861923595
|
||
0.136602798200 0.576090657394
|
||
0.066610289800 0.055382586400
|
||
0.044054023900 0.724038238897
|
||
2 1 1 3 1
|
||
0.587049228400 -0.228417948775
|
||
0.154438374600 0.662892263031
|
||
0.073680276800 0.713021099471
|
||
3 2 2 6 1
|
||
17.653994183200 -0.019353538357
|
||
4.527478483900 0.047526409914
|
||
2.332240770200 0.446964576947
|
||
1.088964817400 0.676523302512
|
||
0.448555338900 0.545216651445
|
||
0.168643007000 0.206505137982
|
||
#
|
||
Cd qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2
|
||
3
|
||
1 0 0 5 1
|
||
1.350300867100 0.223699148541
|
||
0.861457488400 -0.530574318384
|
||
0.404312259000 0.029991150443
|
||
0.128000549900 0.675555692784
|
||
0.047398127800 0.459537398321
|
||
2 1 1 3 1
|
||
0.766001276100 -0.114436550921
|
||
0.154734224900 0.551015655028
|
||
0.038715971700 0.826611168402
|
||
3 2 2 2 1
|
||
0.105802050000 0.124989976336
|
||
0.035186065500 0.992158004461
|
||
#
|
||
Cd qvSZPs-GTH-q12 q-vSZPs-GTH-q12 qvSZPs-UZH-q12 q-vSZPs-UZH-q12 qvSZPs-q12 q-vSZPs-q12
|
||
3
|
||
1 0 0 5 1
|
||
1.350300867100 0.223699148541
|
||
0.861457488400 -0.530574318384
|
||
0.404312259000 0.029991150443
|
||
0.128000549900 0.675555692784
|
||
0.047398127800 0.459537398321
|
||
2 1 1 3 1
|
||
0.766001276100 -0.114436550921
|
||
0.154734224900 0.551015655028
|
||
0.038715971700 0.826611168402
|
||
3 2 2 2 1
|
||
0.105802050000 0.124989976336
|
||
0.035186065500 0.992158004461
|
||
#
|
||
Cd qvSZPs-GTH-q20 q-vSZPs-GTH-q20 qvSZPs-UZH-q20 q-vSZPs-UZH-q20 qvSZPs-q20 q-vSZPs-q20
|
||
3
|
||
1 0 0 5 1
|
||
1.350300867100 0.223699148541
|
||
0.861457488400 -0.530574318384
|
||
0.404312259000 0.029991150443
|
||
0.128000549900 0.675555692784
|
||
0.047398127800 0.459537398321
|
||
2 1 1 3 1
|
||
0.766001276100 -0.114436550921
|
||
0.154734224900 0.551015655028
|
||
0.038715971700 0.826611168402
|
||
3 2 2 2 1
|
||
0.105802050000 0.124989976336
|
||
0.035186065500 0.992158004461
|
||
#
|
||
In qvSZPs-GTH-q3 q-vSZPs-GTH-q3 qvSZPs-UZH-q3 q-vSZPs-UZH-q3 qvSZPs-q3 q-vSZPs-q3
|
||
3
|
||
1 0 0 5 1
|
||
1.322866313500 0.366146672556
|
||
0.944242741000 -0.697419733103
|
||
0.327106388800 0.170655792817
|
||
0.139414613300 0.470497922653
|
||
0.056601265000 0.359236183050
|
||
2 1 1 4 1
|
||
1.430533832800 0.254540006637
|
||
1.215015520500 -0.362242228925
|
||
0.186697782800 0.389913838543
|
||
0.058570011100 0.807438636131
|
||
3 2 2 2 1
|
||
0.118629173100 0.122324768364
|
||
0.075773295300 0.992490126422
|
||
#
|
||
In qvSZPs-GTH-q13 q-vSZPs-GTH-q13 qvSZPs-UZH-q13 q-vSZPs-UZH-q13 qvSZPs-q13 q-vSZPs-q13
|
||
3
|
||
1 0 0 5 1
|
||
1.322866313500 0.366146672556
|
||
0.944242741000 -0.697419733103
|
||
0.327106388800 0.170655792817
|
||
0.139414613300 0.470497922653
|
||
0.056601265000 0.359236183050
|
||
2 1 1 4 1
|
||
1.430533832800 0.254540006637
|
||
1.215015520500 -0.362242228925
|
||
0.186697782800 0.389913838543
|
||
0.058570011100 0.807438636131
|
||
3 2 2 2 1
|
||
0.118629173100 0.122324768364
|
||
0.075773295300 0.992490126422
|
||
#
|
||
In qvSZPs-GTH-q21 q-vSZPs-GTH-q21 qvSZPs-UZH-q21 q-vSZPs-UZH-q21 qvSZPs-q21 q-vSZPs-q21
|
||
3
|
||
1 0 0 5 1
|
||
1.322866313500 0.366146672556
|
||
0.944242741000 -0.697419733103
|
||
0.327106388800 0.170655792817
|
||
0.139414613300 0.470497922653
|
||
0.056601265000 0.359236183050
|
||
2 1 1 4 1
|
||
1.430533832800 0.254540006637
|
||
1.215015520500 -0.362242228925
|
||
0.186697782800 0.389913838543
|
||
0.058570011100 0.807438636131
|
||
3 2 2 2 1
|
||
0.118629173100 0.122324768364
|
||
0.075773295300 0.992490126422
|
||
#
|
||
Sn qvSZPs-GTH-q4 q-vSZPs-GTH-q4 qvSZPs-UZH-q4 q-vSZPs-UZH-q4 qvSZPs-q4 q-vSZPs-q4
|
||
3
|
||
1 0 0 6 1
|
||
2.250972003500 0.212454095914
|
||
1.183051311700 -0.638201472661
|
||
0.460361143100 0.132343595254
|
||
0.183328901600 0.560800809418
|
||
0.127791336800 0.340014144192
|
||
0.050700208100 0.316133111400
|
||
2 1 1 5 1
|
||
2.294420868800 0.122169864900
|
||
1.598323742300 -0.266394892007
|
||
0.221773977800 0.681638922720
|
||
0.077332158200 0.582571788478
|
||
0.065538188600 0.331793272876
|
||
3 2 2 2 1
|
||
0.196347768200 0.461394545577
|
||
0.089876156600 0.887195059337
|
||
#
|
||
Sn qvSZPs-GTH-q14 q-vSZPs-GTH-q14 qvSZPs-UZH-q14 q-vSZPs-UZH-q14 qvSZPs-q14 q-vSZPs-q14
|
||
3
|
||
1 0 0 6 1
|
||
2.250972003500 0.212454095914
|
||
1.183051311700 -0.638201472661
|
||
0.460361143100 0.132343595254
|
||
0.183328901600 0.560800809418
|
||
0.127791336800 0.340014144192
|
||
0.050700208100 0.316133111400
|
||
2 1 1 5 1
|
||
2.294420868800 0.122169864900
|
||
1.598323742300 -0.266394892007
|
||
0.221773977800 0.681638922720
|
||
0.077332158200 0.582571788478
|
||
0.065538188600 0.331793272876
|
||
3 2 2 2 1
|
||
0.196347768200 0.461394545577
|
||
0.089876156600 0.887195059337
|
||
#
|
||
Sn qvSZPs-GTH-q22 q-vSZPs-GTH-q22 qvSZPs-UZH-q22 q-vSZPs-UZH-q22 qvSZPs-q22 q-vSZPs-q22
|
||
3
|
||
1 0 0 6 1
|
||
2.250972003500 0.212454095914
|
||
1.183051311700 -0.638201472661
|
||
0.460361143100 0.132343595254
|
||
0.183328901600 0.560800809418
|
||
0.127791336800 0.340014144192
|
||
0.050700208100 0.316133111400
|
||
2 1 1 5 1
|
||
2.294420868800 0.122169864900
|
||
1.598323742300 -0.266394892007
|
||
0.221773977800 0.681638922720
|
||
0.077332158200 0.582571788478
|
||
0.065538188600 0.331793272876
|
||
3 2 2 2 1
|
||
0.196347768200 0.461394545577
|
||
0.089876156600 0.887195059337
|
||
#
|
||
Sb qvSZPs-GTH-q5 q-vSZPs-GTH-q5 qvSZPs-UZH-q5 q-vSZPs-UZH-q5 qvSZPs-q5 q-vSZPs-q5
|
||
3
|
||
1 0 0 6 1
|
||
1.954644393900 0.414928672206
|
||
1.397268252700 -0.735661683210
|
||
0.339692485500 0.159784161164
|
||
0.222748925100 0.259664572569
|
||
0.145621282000 0.418384565250
|
||
0.052607060700 0.136505574951
|
||
2 1 1 5 1
|
||
2.092640311900 0.163246356630
|
||
1.392791248500 -0.384769633267
|
||
0.271443129100 0.636877277139
|
||
0.127583404200 0.573084512514
|
||
0.053383607100 0.302100035987
|
||
3 2 2 2 1
|
||
0.187916690100 0.946904508745
|
||
0.155191307700 0.321514931720
|
||
#
|
||
Sb qvSZPs-GTH-q15 q-vSZPs-GTH-q15 qvSZPs-UZH-q15 q-vSZPs-UZH-q15 qvSZPs-q15 q-vSZPs-q15
|
||
3
|
||
1 0 0 6 1
|
||
1.954644393900 0.414928672206
|
||
1.397268252700 -0.735661683210
|
||
0.339692485500 0.159784161164
|
||
0.222748925100 0.259664572569
|
||
0.145621282000 0.418384565250
|
||
0.052607060700 0.136505574951
|
||
2 1 1 5 1
|
||
2.092640311900 0.163246356630
|
||
1.392791248500 -0.384769633267
|
||
0.271443129100 0.636877277139
|
||
0.127583404200 0.573084512514
|
||
0.053383607100 0.302100035987
|
||
3 2 2 2 1
|
||
0.187916690100 0.946904508745
|
||
0.155191307700 0.321514931720
|
||
#
|
||
Sb qvSZPs-GTH-q23 q-vSZPs-GTH-q23 qvSZPs-UZH-q23 q-vSZPs-UZH-q23 qvSZPs-q23 q-vSZPs-q23
|
||
3
|
||
1 0 0 6 1
|
||
1.954644393900 0.414928672206
|
||
1.397268252700 -0.735661683210
|
||
0.339692485500 0.159784161164
|
||
0.222748925100 0.259664572569
|
||
0.145621282000 0.418384565250
|
||
0.052607060700 0.136505574951
|
||
2 1 1 5 1
|
||
2.092640311900 0.163246356630
|
||
1.392791248500 -0.384769633267
|
||
0.271443129100 0.636877277139
|
||
0.127583404200 0.573084512514
|
||
0.053383607100 0.302100035987
|
||
3 2 2 2 1
|
||
0.187916690100 0.946904508745
|
||
0.155191307700 0.321514931720
|
||
#
|
||
Te qvSZPs-GTH-q6 q-vSZPs-GTH-q6 qvSZPs-UZH-q6 q-vSZPs-UZH-q6 qvSZPs-q6 q-vSZPs-q6
|
||
3
|
||
1 0 0 6 1
|
||
2.267470562600 0.332499458283
|
||
1.593437811400 -0.634770937296
|
||
0.335668493500 0.098856165641
|
||
0.221054492700 0.652369459200
|
||
0.179420755600 0.034314066725
|
||
0.080280200700 0.223548785387
|
||
2 1 1 5 1
|
||
2.319078363500 0.194494945801
|
||
1.550008511900 -0.436015258994
|
||
0.358144393800 0.474516961407
|
||
0.165135181700 0.664537315434
|
||
0.065433771300 0.324478380966
|
||
3 2 2 2 1
|
||
0.188241233000 0.917785961360
|
||
0.041288014700 0.397075470320
|
||
#
|
||
Te qvSZPs-GTH-q16 q-vSZPs-GTH-q16 qvSZPs-UZH-q16 q-vSZPs-UZH-q16 qvSZPs-q16 q-vSZPs-q16
|
||
3
|
||
1 0 0 6 1
|
||
2.267470562600 0.332499458283
|
||
1.593437811400 -0.634770937296
|
||
0.335668493500 0.098856165641
|
||
0.221054492700 0.652369459200
|
||
0.179420755600 0.034314066725
|
||
0.080280200700 0.223548785387
|
||
2 1 1 5 1
|
||
2.319078363500 0.194494945801
|
||
1.550008511900 -0.436015258994
|
||
0.358144393800 0.474516961407
|
||
0.165135181700 0.664537315434
|
||
0.065433771300 0.324478380966
|
||
3 2 2 2 1
|
||
0.188241233000 0.917785961360
|
||
0.041288014700 0.397075470320
|
||
#
|
||
Te qvSZPs-GTH-q24 q-vSZPs-GTH-q24 qvSZPs-UZH-q24 q-vSZPs-UZH-q24 qvSZPs-q24 q-vSZPs-q24
|
||
3
|
||
1 0 0 6 1
|
||
2.267470562600 0.332499458283
|
||
1.593437811400 -0.634770937296
|
||
0.335668493500 0.098856165641
|
||
0.221054492700 0.652369459200
|
||
0.179420755600 0.034314066725
|
||
0.080280200700 0.223548785387
|
||
2 1 1 5 1
|
||
2.319078363500 0.194494945801
|
||
1.550008511900 -0.436015258994
|
||
0.358144393800 0.474516961407
|
||
0.165135181700 0.664537315434
|
||
0.065433771300 0.324478380966
|
||
3 2 2 2 1
|
||
0.188241233000 0.917785961360
|
||
0.041288014700 0.397075470320
|
||
#
|
||
I qvSZPs-GTH-q7 q-vSZPs-GTH-q7 qvSZPs-UZH-q7 q-vSZPs-UZH-q7 qvSZPs-q7 q-vSZPs-q7
|
||
3
|
||
1 0 0 6 1
|
||
2.592798716700 0.323907102090
|
||
1.620037652200 -0.731325181387
|
||
0.341923472000 0.366186557591
|
||
0.274707351400 0.259590431875
|
||
0.205924867500 0.278543260560
|
||
0.101265447300 0.284923731901
|
||
2 1 1 5 1
|
||
0.946868326500 -0.528835729284
|
||
0.656465437200 0.593977570855
|
||
0.218984201600 0.493837867077
|
||
0.185360380300 0.112344826827
|
||
0.083509619800 0.333205968854
|
||
3 2 2 2 1
|
||
0.245896382400 0.886303517865
|
||
0.122970515700 0.463104819905
|
||
#
|
||
I qvSZPs-GTH-q17 q-vSZPs-GTH-q17 qvSZPs-UZH-q17 q-vSZPs-UZH-q17 qvSZPs-q17 q-vSZPs-q17
|
||
3
|
||
1 0 0 6 1
|
||
2.592798716700 0.323907102090
|
||
1.620037652200 -0.731325181387
|
||
0.341923472000 0.366186557591
|
||
0.274707351400 0.259590431875
|
||
0.205924867500 0.278543260560
|
||
0.101265447300 0.284923731901
|
||
2 1 1 5 1
|
||
0.946868326500 -0.528835729284
|
||
0.656465437200 0.593977570855
|
||
0.218984201600 0.493837867077
|
||
0.185360380300 0.112344826827
|
||
0.083509619800 0.333205968854
|
||
3 2 2 2 1
|
||
0.245896382400 0.886303517865
|
||
0.122970515700 0.463104819905
|
||
#
|
||
I qvSZPs-GTH-q25 q-vSZPs-GTH-q25 qvSZPs-UZH-q25 q-vSZPs-UZH-q25 qvSZPs-q25 q-vSZPs-q25
|
||
3
|
||
1 0 0 6 1
|
||
2.592798716700 0.323907102090
|
||
1.620037652200 -0.731325181387
|
||
0.341923472000 0.366186557591
|
||
0.274707351400 0.259590431875
|
||
0.205924867500 0.278543260560
|
||
0.101265447300 0.284923731901
|
||
2 1 1 5 1
|
||
0.946868326500 -0.528835729284
|
||
0.656465437200 0.593977570855
|
||
0.218984201600 0.493837867077
|
||
0.185360380300 0.112344826827
|
||
0.083509619800 0.333205968854
|
||
3 2 2 2 1
|
||
0.245896382400 0.886303517865
|
||
0.122970515700 0.463104819905
|
||
#
|
||
Xe qvSZPs-GTH-q8 q-vSZPs-GTH-q8 qvSZPs-UZH-q8 q-vSZPs-UZH-q8 qvSZPs-q8 q-vSZPs-q8
|
||
3
|
||
1 0 0 6 1
|
||
2.674288582200 0.355059414978
|
||
1.756764557600 -0.722243252007
|
||
0.388329988800 0.448063295789
|
||
0.331536130300 0.082346236304
|
||
0.178723170200 0.373380529339
|
||
0.071874942200 0.073094852139
|
||
2 1 1 5 1
|
||
1.039917547500 -0.576526877003
|
||
0.765992883800 0.639660864283
|
||
0.272248751500 0.323342810205
|
||
0.186266107700 0.342882188420
|
||
0.076165613400 0.190609471828
|
||
3 2 2 2 1
|
||
0.204434748300 0.666761914729
|
||
0.067178627400 0.745270789087
|
||
#
|
||
Xe qvSZPs-GTH-q18 q-vSZPs-GTH-q18 qvSZPs-UZH-q18 q-vSZPs-UZH-q18 qvSZPs-q18 q-vSZPs-q18
|
||
3
|
||
1 0 0 6 1
|
||
2.674288582200 0.355059414978
|
||
1.756764557600 -0.722243252007
|
||
0.388329988800 0.448063295789
|
||
0.331536130300 0.082346236304
|
||
0.178723170200 0.373380529339
|
||
0.071874942200 0.073094852139
|
||
2 1 1 5 1
|
||
1.039917547500 -0.576526877003
|
||
0.765992883800 0.639660864283
|
||
0.272248751500 0.323342810205
|
||
0.186266107700 0.342882188420
|
||
0.076165613400 0.190609471828
|
||
3 2 2 2 1
|
||
0.204434748300 0.666761914729
|
||
0.067178627400 0.745270789087
|
||
#
|
||
Xe qvSZPs-GTH-q26 q-vSZPs-GTH-q26 qvSZPs-UZH-q26 q-vSZPs-UZH-q26 qvSZPs-q26 q-vSZPs-q26
|
||
3
|
||
1 0 0 6 1
|
||
2.674288582200 0.355059414978
|
||
1.756764557600 -0.722243252007
|
||
0.388329988800 0.448063295789
|
||
0.331536130300 0.082346236304
|
||
0.178723170200 0.373380529339
|
||
0.071874942200 0.073094852139
|
||
2 1 1 5 1
|
||
1.039917547500 -0.576526877003
|
||
0.765992883800 0.639660864283
|
||
0.272248751500 0.323342810205
|
||
0.186266107700 0.342882188420
|
||
0.076165613400 0.190609471828
|
||
3 2 2 2 1
|
||
0.204434748300 0.666761914729
|
||
0.067178627400 0.745270789087
|
||
#
|
||
Cs qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1
|
||
3
|
||
1 0 0 4 1
|
||
0.345891827600 0.545862936625
|
||
0.290627997900 -0.707110546857
|
||
0.022917173200 0.379778801580
|
||
0.017246394300 0.240408799366
|
||
2 1 1 3 1
|
||
0.107935151300 -0.228509023869
|
||
0.088908604900 0.206188834982
|
||
0.018860959100 0.951456667610
|
||
3 2 2 2 1
|
||
0.223597084300 0.392742102342
|
||
0.072718974100 0.919648650870
|
||
#
|
||
Cs qvSZPs-GTH-q9 q-vSZPs-GTH-q9 qvSZPs-UZH-q9 q-vSZPs-UZH-q9 qvSZPs-q9 q-vSZPs-q9
|
||
3
|
||
1 0 0 4 1
|
||
0.345891827600 0.545862936625
|
||
0.290627997900 -0.707110546857
|
||
0.022917173200 0.379778801580
|
||
0.017246394300 0.240408799366
|
||
2 1 1 3 1
|
||
0.107935151300 -0.228509023869
|
||
0.088908604900 0.206188834982
|
||
0.018860959100 0.951456667610
|
||
3 2 2 2 1
|
||
0.223597084300 0.392742102342
|
||
0.072718974100 0.919648650870
|
||
#
|
||
Ba qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2
|
||
3
|
||
1 0 0 4 1
|
||
0.491472597800 0.225754529740
|
||
0.306551541500 -0.499622939956
|
||
0.036599622600 0.827356028875
|
||
0.030432079300 0.122040205081
|
||
2 1 1 3 1
|
||
0.134043257000 -0.209544523238
|
||
0.095026215300 0.552490323083
|
||
0.026569527200 0.806749983378
|
||
3 2 2 2 1
|
||
0.303725044200 0.090831497537
|
||
0.094470755500 0.995866275689
|
||
#
|
||
Ba qvSZPs-GTH-q10 q-vSZPs-GTH-q10 qvSZPs-UZH-q10 q-vSZPs-UZH-q10 qvSZPs-q10 q-vSZPs-q10
|
||
3
|
||
1 0 0 4 1
|
||
0.491472597800 0.225754529740
|
||
0.306551541500 -0.499622939956
|
||
0.036599622600 0.827356028875
|
||
0.030432079300 0.122040205081
|
||
2 1 1 3 1
|
||
0.134043257000 -0.209544523238
|
||
0.095026215300 0.552490323083
|
||
0.026569527200 0.806749983378
|
||
3 2 2 2 1
|
||
0.303725044200 0.090831497537
|
||
0.094470755500 0.995866275689
|
||
#
|
||
La qvSZPs-GTH-q11 q-vSZPs-GTH-q11 qvSZPs-UZH-q11 q-vSZPs-UZH-q11 qvSZPs-q11 q-vSZPs-q11
|
||
3
|
||
1 0 0 4 1
|
||
0.365206711800 0.126127922914
|
||
0.213553247500 -0.635653891060
|
||
0.119998718300 0.443536280277
|
||
0.035438665800 0.619121511433
|
||
2 1 1 2 1
|
||
0.166855442200 -0.466697280166
|
||
0.109165765400 0.884417123695
|
||
3 2 2 5 1
|
||
3.119360037800 -0.020777248332
|
||
0.577722952400 0.216408105824
|
||
0.329137518200 0.357017300708
|
||
0.139787040600 0.677889035407
|
||
0.052795262400 0.604765194398
|
||
#
|
||
Hf qvSZPs-GTH-q12 q-vSZPs-GTH-q12 qvSZPs-UZH-q12 q-vSZPs-UZH-q12 qvSZPs-q12 q-vSZPs-q12
|
||
3
|
||
1 0 0 4 1
|
||
0.683719122500 0.179963590335
|
||
0.467690822400 -0.518886927296
|
||
0.103275431900 0.619464503722
|
||
0.034338739000 0.560921733813
|
||
2 1 1 3 1
|
||
0.378478442500 -0.199730370893
|
||
0.124446838500 0.445973782744
|
||
0.050513282100 0.872476454724
|
||
3 2 2 5 1
|
||
6.614968332800 -0.014191213616
|
||
0.981230092500 0.369786328728
|
||
0.390875056400 0.636034735489
|
||
0.158221984400 0.486854179020
|
||
0.062285772400 0.470626714248
|
||
#
|
||
Ta qvSZPs-GTH-q5 q-vSZPs-GTH-q5 qvSZPs-UZH-q5 q-vSZPs-UZH-q5 qvSZPs-q5 q-vSZPs-q5
|
||
3
|
||
1 0 0 5 1
|
||
0.696078766500 0.186429788982
|
||
0.449655188900 -0.684987490076
|
||
0.218633460200 0.451532419532
|
||
0.082910012200 0.314544920828
|
||
0.039026549800 0.439563464260
|
||
2 1 1 3 1
|
||
0.385421004700 -0.231160665210
|
||
0.147878181600 0.396613227283
|
||
0.079503340000 0.888404578333
|
||
3 2 2 5 1
|
||
6.039633595500 -0.021927033387
|
||
1.079086716800 0.386990197425
|
||
0.446354045900 0.647655183044
|
||
0.183685624800 0.498114945228
|
||
0.072921444300 0.426827901526
|
||
#
|
||
Ta qvSZPs-GTH-q13 q-vSZPs-GTH-q13 qvSZPs-UZH-q13 q-vSZPs-UZH-q13 qvSZPs-q13 q-vSZPs-q13
|
||
3
|
||
1 0 0 5 1
|
||
0.696078766500 0.186429788982
|
||
0.449655188900 -0.684987490076
|
||
0.218633460200 0.451532419532
|
||
0.082910012200 0.314544920828
|
||
0.039026549800 0.439563464260
|
||
2 1 1 3 1
|
||
0.385421004700 -0.231160665210
|
||
0.147878181600 0.396613227283
|
||
0.079503340000 0.888404578333
|
||
3 2 2 5 1
|
||
6.039633595500 -0.021927033387
|
||
1.079086716800 0.386990197425
|
||
0.446354045900 0.647655183044
|
||
0.183685624800 0.498114945228
|
||
0.072921444300 0.426827901526
|
||
#
|
||
W qvSZPs-GTH-q6 q-vSZPs-GTH-q6 qvSZPs-UZH-q6 q-vSZPs-UZH-q6 qvSZPs-q6 q-vSZPs-q6
|
||
3
|
||
1 0 0 5 1
|
||
1.123015755700 0.131194676946
|
||
0.589628054000 -0.527568365502
|
||
0.136260077300 0.610100255095
|
||
0.061637105500 0.236210548863
|
||
0.037740058100 0.525777359537
|
||
2 1 1 3 1
|
||
0.440984597200 -0.212382815893
|
||
0.155086970500 0.377450403073
|
||
0.067186510500 0.901346067131
|
||
3 2 2 5 1
|
||
7.448901166200 -0.017377103047
|
||
1.105060746800 0.483399369378
|
||
0.452604253000 0.701456348759
|
||
0.188315344400 0.429749914087
|
||
0.085878138100 0.298826183763
|
||
#
|
||
W qvSZPs-GTH-q14 q-vSZPs-GTH-q14 qvSZPs-UZH-q14 q-vSZPs-UZH-q14 qvSZPs-q14 q-vSZPs-q14
|
||
3
|
||
1 0 0 5 1
|
||
1.123015755700 0.131194676946
|
||
0.589628054000 -0.527568365502
|
||
0.136260077300 0.610100255095
|
||
0.061637105500 0.236210548863
|
||
0.037740058100 0.525777359537
|
||
2 1 1 3 1
|
||
0.440984597200 -0.212382815893
|
||
0.155086970500 0.377450403073
|
||
0.067186510500 0.901346067131
|
||
3 2 2 5 1
|
||
7.448901166200 -0.017377103047
|
||
1.105060746800 0.483399369378
|
||
0.452604253000 0.701456348759
|
||
0.188315344400 0.429749914087
|
||
0.085878138100 0.298826183763
|
||
#
|
||
Re qvSZPs-GTH-q7 q-vSZPs-GTH-q7 qvSZPs-UZH-q7 q-vSZPs-UZH-q7 qvSZPs-q7 q-vSZPs-q7
|
||
3
|
||
1 0 0 5 1
|
||
1.125661865800 0.121027276760
|
||
0.609051753000 -0.498445224299
|
||
0.141482371100 0.607704403042
|
||
0.054449978300 0.071747040959
|
||
0.047810397300 0.602040262184
|
||
2 1 1 3 1
|
||
0.434510505800 -0.233039121082
|
||
0.204220871200 0.190727203065
|
||
0.119393547800 0.953580569253
|
||
3 2 2 5 1
|
||
7.059222535600 -0.023458186555
|
||
1.551407572600 0.043856626327
|
||
1.113755109700 0.521078647938
|
||
0.445844601800 0.726204552332
|
||
0.159895887200 0.445679594155
|
||
#
|
||
Re qvSZPs-GTH-q15 q-vSZPs-GTH-q15 qvSZPs-UZH-q15 q-vSZPs-UZH-q15 qvSZPs-q15 q-vSZPs-q15
|
||
3
|
||
1 0 0 5 1
|
||
1.125661865800 0.121027276760
|
||
0.609051753000 -0.498445224299
|
||
0.141482371100 0.607704403042
|
||
0.054449978300 0.071747040959
|
||
0.047810397300 0.602040262184
|
||
2 1 1 3 1
|
||
0.434510505800 -0.233039121082
|
||
0.204220871200 0.190727203065
|
||
0.119393547800 0.953580569253
|
||
3 2 2 5 1
|
||
7.059222535600 -0.023458186555
|
||
1.551407572600 0.043856626327
|
||
1.113755109700 0.521078647938
|
||
0.445844601800 0.726204552332
|
||
0.159895887200 0.445679594155
|
||
#
|
||
Os qvSZPs-GTH-q8 q-vSZPs-GTH-q8 qvSZPs-UZH-q8 q-vSZPs-UZH-q8 qvSZPs-q8 q-vSZPs-q8
|
||
3
|
||
1 0 0 5 1
|
||
1.033161240200 0.178848231321
|
||
0.658886221600 -0.543888672763
|
||
0.136189501000 0.723731459284
|
||
0.055692997900 0.212031303625
|
||
0.030756966100 0.321642539037
|
||
2 1 1 3 1
|
||
0.504424466700 -0.336065100242
|
||
0.160175249300 0.744227687392
|
||
0.064338280500 0.577222138971
|
||
3 2 2 5 1
|
||
6.837158000800 -0.030605820403
|
||
1.303884173000 0.523592466852
|
||
0.575329906800 0.655837304965
|
||
0.265888290900 0.453235720545
|
||
0.112377229800 0.298946522730
|
||
#
|
||
Os qvSZPs-GTH-q16 q-vSZPs-GTH-q16 qvSZPs-UZH-q16 q-vSZPs-UZH-q16 qvSZPs-q16 q-vSZPs-q16
|
||
3
|
||
1 0 0 5 1
|
||
1.033161240200 0.178848231321
|
||
0.658886221600 -0.543888672763
|
||
0.136189501000 0.723731459284
|
||
0.055692997900 0.212031303625
|
||
0.030756966100 0.321642539037
|
||
2 1 1 3 1
|
||
0.504424466700 -0.336065100242
|
||
0.160175249300 0.744227687392
|
||
0.064338280500 0.577222138971
|
||
3 2 2 5 1
|
||
6.837158000800 -0.030605820403
|
||
1.303884173000 0.523592466852
|
||
0.575329906800 0.655837304965
|
||
0.265888290900 0.453235720545
|
||
0.112377229800 0.298946522730
|
||
#
|
||
Ir qvSZPs-GTH-q9 q-vSZPs-GTH-q9 qvSZPs-UZH-q9 q-vSZPs-UZH-q9 qvSZPs-q9 q-vSZPs-q9
|
||
3
|
||
1 0 0 5 1
|
||
1.079460909200 0.170061381444
|
||
0.649242345900 -0.610613856250
|
||
0.219942617700 0.485060833443
|
||
0.083492292700 0.470804098531
|
||
0.038851989400 0.375884734676
|
||
2 1 1 3 1
|
||
0.448705043300 -0.462757515885
|
||
0.241858705700 0.526452680705
|
||
0.108175762700 0.713234222728
|
||
3 2 2 5 1
|
||
8.402425523300 -0.022056277331
|
||
1.329828957500 0.590801668333
|
||
0.577761343100 0.649058090351
|
||
0.273438765200 0.403532127490
|
||
0.121061362600 0.257589453896
|
||
#
|
||
Ir qvSZPs-GTH-q17 q-vSZPs-GTH-q17 qvSZPs-UZH-q17 q-vSZPs-UZH-q17 qvSZPs-q17 q-vSZPs-q17
|
||
3
|
||
1 0 0 5 1
|
||
1.079460909200 0.170061381444
|
||
0.649242345900 -0.610613856250
|
||
0.219942617700 0.485060833443
|
||
0.083492292700 0.470804098531
|
||
0.038851989400 0.375884734676
|
||
2 1 1 3 1
|
||
0.448705043300 -0.462757515885
|
||
0.241858705700 0.526452680705
|
||
0.108175762700 0.713234222728
|
||
3 2 2 5 1
|
||
8.402425523300 -0.022056277331
|
||
1.329828957500 0.590801668333
|
||
0.577761343100 0.649058090351
|
||
0.273438765200 0.403532127490
|
||
0.121061362600 0.257589453896
|
||
#
|
||
Pt qvSZPs-GTH-q10 q-vSZPs-GTH-q10 qvSZPs-UZH-q10 q-vSZPs-UZH-q10 qvSZPs-q10 q-vSZPs-q10
|
||
3
|
||
1 0 0 5 1
|
||
1.369802383800 0.116496423511
|
||
0.725745391000 -0.485117003069
|
||
0.131961578700 0.715370861445
|
||
0.077782189500 0.099729234883
|
||
0.039261116000 0.478945390360
|
||
2 1 1 3 1
|
||
0.547932556800 -0.271255417523
|
||
0.148124765500 0.656464922878
|
||
0.055046113600 0.703899356084
|
||
3 2 2 5 1
|
||
8.476017664700 -0.026129113597
|
||
1.425761091600 0.588021546234
|
||
0.620329977400 0.655821221418
|
||
0.269675351300 0.431554839071
|
||
0.106042633600 0.192890842183
|
||
#
|
||
Pt qvSZPs-GTH-q18 q-vSZPs-GTH-q18 qvSZPs-UZH-q18 q-vSZPs-UZH-q18 qvSZPs-q18 q-vSZPs-q18
|
||
3
|
||
1 0 0 5 1
|
||
1.369802383800 0.116496423511
|
||
0.725745391000 -0.485117003069
|
||
0.131961578700 0.715370861445
|
||
0.077782189500 0.099729234883
|
||
0.039261116000 0.478945390360
|
||
2 1 1 3 1
|
||
0.547932556800 -0.271255417523
|
||
0.148124765500 0.656464922878
|
||
0.055046113600 0.703899356084
|
||
3 2 2 5 1
|
||
8.476017664700 -0.026129113597
|
||
1.425761091600 0.588021546234
|
||
0.620329977400 0.655821221418
|
||
0.269675351300 0.431554839071
|
||
0.106042633600 0.192890842183
|
||
#
|
||
Au qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1
|
||
3
|
||
1 0 0 5 1
|
||
1.310123518500 0.118835795001
|
||
0.742420501700 -0.486682687263
|
||
0.149240097800 0.731445703049
|
||
0.056981966400 0.062461009844
|
||
0.046227560900 0.458370834025
|
||
2 1 1 3 1
|
||
0.555119054400 -0.325479913579
|
||
0.182154764200 0.693935834511
|
||
0.067945967100 0.642273994054
|
||
3 2 2 5 1
|
||
8.872402737800 -0.027268424918
|
||
1.496889284300 0.632705667129
|
||
0.662873156300 0.635044137955
|
||
0.304430836400 0.401604671197
|
||
0.132425131800 0.185398497046
|
||
#
|
||
Au qvSZPs-GTH-q11 q-vSZPs-GTH-q11 qvSZPs-UZH-q11 q-vSZPs-UZH-q11 qvSZPs-q11 q-vSZPs-q11
|
||
3
|
||
1 0 0 5 1
|
||
1.310123518500 0.118835795001
|
||
0.742420501700 -0.486682687263
|
||
0.149240097800 0.731445703049
|
||
0.056981966400 0.062461009844
|
||
0.046227560900 0.458370834025
|
||
2 1 1 3 1
|
||
0.555119054400 -0.325479913579
|
||
0.182154764200 0.693935834511
|
||
0.067945967100 0.642273994054
|
||
3 2 2 5 1
|
||
8.872402737800 -0.027268424918
|
||
1.496889284300 0.632705667129
|
||
0.662873156300 0.635044137955
|
||
0.304430836400 0.401604671197
|
||
0.132425131800 0.185398497046
|
||
#
|
||
Au qvSZPs-GTH-q19 q-vSZPs-GTH-q19 qvSZPs-UZH-q19 q-vSZPs-UZH-q19 qvSZPs-q19 q-vSZPs-q19
|
||
3
|
||
1 0 0 5 1
|
||
1.310123518500 0.118835795001
|
||
0.742420501700 -0.486682687263
|
||
0.149240097800 0.731445703049
|
||
0.056981966400 0.062461009844
|
||
0.046227560900 0.458370834025
|
||
2 1 1 3 1
|
||
0.555119054400 -0.325479913579
|
||
0.182154764200 0.693935834511
|
||
0.067945967100 0.642273994054
|
||
3 2 2 5 1
|
||
8.872402737800 -0.027268424918
|
||
1.496889284300 0.632705667129
|
||
0.662873156300 0.635044137955
|
||
0.304430836400 0.401604671197
|
||
0.132425131800 0.185398497046
|
||
#
|
||
Hg qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2
|
||
3
|
||
1 0 0 5 1
|
||
1.441411186700 0.241608790372
|
||
0.885905465500 -0.577193143419
|
||
0.307283362700 0.036222240619
|
||
0.137332149700 0.654202104394
|
||
0.058781080000 0.423297559047
|
||
2 1 1 3 1
|
||
0.601613834500 -0.149468360494
|
||
0.145553015900 0.651741556956
|
||
0.027750975800 0.743567180656
|
||
3 2 2 2 1
|
||
0.077746138900 0.567480920441
|
||
0.038545708800 0.823386546487
|
||
#
|
||
Hg qvSZPs-GTH-q12 q-vSZPs-GTH-q12 qvSZPs-UZH-q12 q-vSZPs-UZH-q12 qvSZPs-q12 q-vSZPs-q12
|
||
3
|
||
1 0 0 5 1
|
||
1.441411186700 0.241608790372
|
||
0.885905465500 -0.577193143419
|
||
0.307283362700 0.036222240619
|
||
0.137332149700 0.654202104394
|
||
0.058781080000 0.423297559047
|
||
2 1 1 3 1
|
||
0.601613834500 -0.149468360494
|
||
0.145553015900 0.651741556956
|
||
0.027750975800 0.743567180656
|
||
3 2 2 2 1
|
||
0.077746138900 0.567480920441
|
||
0.038545708800 0.823386546487
|
||
#
|
||
Hg qvSZPs-GTH-q20 q-vSZPs-GTH-q20 qvSZPs-UZH-q20 q-vSZPs-UZH-q20 qvSZPs-q20 q-vSZPs-q20
|
||
3
|
||
1 0 0 5 1
|
||
1.441411186700 0.241608790372
|
||
0.885905465500 -0.577193143419
|
||
0.307283362700 0.036222240619
|
||
0.137332149700 0.654202104394
|
||
0.058781080000 0.423297559047
|
||
2 1 1 3 1
|
||
0.601613834500 -0.149468360494
|
||
0.145553015900 0.651741556956
|
||
0.027750975800 0.743567180656
|
||
3 2 2 2 1
|
||
0.077746138900 0.567480920441
|
||
0.038545708800 0.823386546487
|
||
#
|
||
Tl qvSZPs-GTH-q3 q-vSZPs-GTH-q3 qvSZPs-UZH-q3 q-vSZPs-UZH-q3 qvSZPs-q3 q-vSZPs-q3
|
||
3
|
||
1 0 0 5 1
|
||
1.427432497200 0.335327629448
|
||
0.967143688000 -0.659393637085
|
||
0.259840155300 0.037630322386
|
||
0.167969481600 0.594199545472
|
||
0.060673236800 0.313474514591
|
||
2 1 1 4 1
|
||
1.170584293600 0.423914965265
|
||
1.068715026500 -0.513122333673
|
||
0.168872981200 0.375839076081
|
||
0.051819772600 0.644784120308
|
||
3 2 2 2 1
|
||
0.609794971900 0.000749092400
|
||
0.085873023600 0.999999719430
|
||
#
|
||
Tl qvSZPs-GTH-q13 q-vSZPs-GTH-q13 qvSZPs-UZH-q13 q-vSZPs-UZH-q13 qvSZPs-q13 q-vSZPs-q13
|
||
3
|
||
1 0 0 5 1
|
||
1.427432497200 0.335327629448
|
||
0.967143688000 -0.659393637085
|
||
0.259840155300 0.037630322386
|
||
0.167969481600 0.594199545472
|
||
0.060673236800 0.313474514591
|
||
2 1 1 4 1
|
||
1.170584293600 0.423914965265
|
||
1.068715026500 -0.513122333673
|
||
0.168872981200 0.375839076081
|
||
0.051819772600 0.644784120308
|
||
3 2 2 2 1
|
||
0.609794971900 0.000749092400
|
||
0.085873023600 0.999999719430
|
||
#
|
||
Tl qvSZPs-GTH-q21 q-vSZPs-GTH-q21 qvSZPs-UZH-q21 q-vSZPs-UZH-q21 qvSZPs-q21 q-vSZPs-q21
|
||
3
|
||
1 0 0 5 1
|
||
1.427432497200 0.335327629448
|
||
0.967143688000 -0.659393637085
|
||
0.259840155300 0.037630322386
|
||
0.167969481600 0.594199545472
|
||
0.060673236800 0.313474514591
|
||
2 1 1 4 1
|
||
1.170584293600 0.423914965265
|
||
1.068715026500 -0.513122333673
|
||
0.168872981200 0.375839076081
|
||
0.051819772600 0.644784120308
|
||
3 2 2 2 1
|
||
0.609794971900 0.000749092400
|
||
0.085873023600 0.999999719430
|
||
#
|
||
Pb qvSZPs-GTH-q4 q-vSZPs-GTH-q4 qvSZPs-UZH-q4 q-vSZPs-UZH-q4 qvSZPs-q4 q-vSZPs-q4
|
||
3
|
||
1 0 0 5 1
|
||
1.407215073600 0.319333836159
|
||
1.034312431000 -0.652407094189
|
||
0.511427427200 0.070340144834
|
||
0.187689547500 0.633905774097
|
||
0.063901448700 0.256137888893
|
||
2 1 1 5 1
|
||
1.270742190500 0.358390175173
|
||
1.019223853300 -0.565143396578
|
||
0.221524629200 0.509283362493
|
||
0.074068850300 0.510101822388
|
||
0.064399927000 0.180543654357
|
||
3 2 2 2 1
|
||
0.203471584700 0.046189980861
|
||
0.084083059700 0.998932673241
|
||
#
|
||
Pb qvSZPs-GTH-q14 q-vSZPs-GTH-q14 qvSZPs-UZH-q14 q-vSZPs-UZH-q14 qvSZPs-q14 q-vSZPs-q14
|
||
3
|
||
1 0 0 5 1
|
||
1.407215073600 0.319333836159
|
||
1.034312431000 -0.652407094189
|
||
0.511427427200 0.070340144834
|
||
0.187689547500 0.633905774097
|
||
0.063901448700 0.256137888893
|
||
2 1 1 5 1
|
||
1.270742190500 0.358390175173
|
||
1.019223853300 -0.565143396578
|
||
0.221524629200 0.509283362493
|
||
0.074068850300 0.510101822388
|
||
0.064399927000 0.180543654357
|
||
3 2 2 2 1
|
||
0.203471584700 0.046189980861
|
||
0.084083059700 0.998932673241
|
||
#
|
||
Pb qvSZPs-GTH-q22 q-vSZPs-GTH-q22 qvSZPs-UZH-q22 q-vSZPs-UZH-q22 qvSZPs-q22 q-vSZPs-q22
|
||
3
|
||
1 0 0 5 1
|
||
1.407215073600 0.319333836159
|
||
1.034312431000 -0.652407094189
|
||
0.511427427200 0.070340144834
|
||
0.187689547500 0.633905774097
|
||
0.063901448700 0.256137888893
|
||
2 1 1 5 1
|
||
1.270742190500 0.358390175173
|
||
1.019223853300 -0.565143396578
|
||
0.221524629200 0.509283362493
|
||
0.074068850300 0.510101822388
|
||
0.064399927000 0.180543654357
|
||
3 2 2 2 1
|
||
0.203471584700 0.046189980861
|
||
0.084083059700 0.998932673241
|
||
#
|
||
Bi qvSZPs-GTH-q5 q-vSZPs-GTH-q5 qvSZPs-UZH-q5 q-vSZPs-UZH-q5 qvSZPs-q5 q-vSZPs-q5
|
||
3
|
||
1 0 0 6 1
|
||
1.610319451400 0.076182688476
|
||
1.012668128400 -0.470970142786
|
||
0.385271148200 0.138551136174
|
||
0.192876907200 0.829521031100
|
||
0.162034570300 0.101022258792
|
||
0.060941601600 0.234256840748
|
||
2 1 1 5 1
|
||
1.382465095900 0.465293767392
|
||
1.193161990800 -0.641544815455
|
||
0.273851308600 0.351414465461
|
||
0.139237255600 0.288166215351
|
||
0.064254704400 0.406681774343
|
||
3 2 2 2 1
|
||
0.072460003700 0.984489152796
|
||
0.034695634100 0.175445455990
|
||
#
|
||
Bi qvSZPs-GTH-q15 q-vSZPs-GTH-q15 qvSZPs-UZH-q15 q-vSZPs-UZH-q15 qvSZPs-q15 q-vSZPs-q15
|
||
3
|
||
1 0 0 6 1
|
||
1.610319451400 0.076182688476
|
||
1.012668128400 -0.470970142786
|
||
0.385271148200 0.138551136174
|
||
0.192876907200 0.829521031100
|
||
0.162034570300 0.101022258792
|
||
0.060941601600 0.234256840748
|
||
2 1 1 5 1
|
||
1.382465095900 0.465293767392
|
||
1.193161990800 -0.641544815455
|
||
0.273851308600 0.351414465461
|
||
0.139237255600 0.288166215351
|
||
0.064254704400 0.406681774343
|
||
3 2 2 2 1
|
||
0.072460003700 0.984489152796
|
||
0.034695634100 0.175445455990
|
||
#
|
||
Bi qvSZPs-GTH-q23 q-vSZPs-GTH-q23 qvSZPs-UZH-q23 q-vSZPs-UZH-q23 qvSZPs-q23 q-vSZPs-q23
|
||
3
|
||
1 0 0 6 1
|
||
1.610319451400 0.076182688476
|
||
1.012668128400 -0.470970142786
|
||
0.385271148200 0.138551136174
|
||
0.192876907200 0.829521031100
|
||
0.162034570300 0.101022258792
|
||
0.060941601600 0.234256840748
|
||
2 1 1 5 1
|
||
1.382465095900 0.465293767392
|
||
1.193161990800 -0.641544815455
|
||
0.273851308600 0.351414465461
|
||
0.139237255600 0.288166215351
|
||
0.064254704400 0.406681774343
|
||
3 2 2 2 1
|
||
0.072460003700 0.984489152796
|
||
0.034695634100 0.175445455990
|
||
#
|
||
Po qvSZPs-GTH-q6 q-vSZPs-GTH-q6 qvSZPs-UZH-q6 q-vSZPs-UZH-q6 qvSZPs-q6 q-vSZPs-q6
|
||
3
|
||
1 0 0 6 1
|
||
1.797678483000 0.397390897661
|
||
1.350924822400 -0.727889379781
|
||
0.695689178100 0.072998241457
|
||
0.254374787900 0.520384969839
|
||
0.146623949300 0.151721919593
|
||
0.072260965600 0.114493337288
|
||
2 1 1 5 1
|
||
1.659601390700 0.229919950254
|
||
1.245517554200 -0.445296382527
|
||
0.251887068300 0.697691846836
|
||
0.146655893200 0.237187738173
|
||
0.077299534200 0.453669496332
|
||
3 2 2 2 1
|
||
0.156413929200 0.745132599494
|
||
0.042487880400 0.666916343457
|
||
#
|
||
Po qvSZPs-GTH-q16 q-vSZPs-GTH-q16 qvSZPs-UZH-q16 q-vSZPs-UZH-q16 qvSZPs-q16 q-vSZPs-q16
|
||
3
|
||
1 0 0 6 1
|
||
1.797678483000 0.397390897661
|
||
1.350924822400 -0.727889379781
|
||
0.695689178100 0.072998241457
|
||
0.254374787900 0.520384969839
|
||
0.146623949300 0.151721919593
|
||
0.072260965600 0.114493337288
|
||
2 1 1 5 1
|
||
1.659601390700 0.229919950254
|
||
1.245517554200 -0.445296382527
|
||
0.251887068300 0.697691846836
|
||
0.146655893200 0.237187738173
|
||
0.077299534200 0.453669496332
|
||
3 2 2 2 1
|
||
0.156413929200 0.745132599494
|
||
0.042487880400 0.666916343457
|
||
#
|
||
Po qvSZPs-GTH-q24 q-vSZPs-GTH-q24 qvSZPs-UZH-q24 q-vSZPs-UZH-q24 qvSZPs-q24 q-vSZPs-q24
|
||
3
|
||
1 0 0 6 1
|
||
1.797678483000 0.397390897661
|
||
1.350924822400 -0.727889379781
|
||
0.695689178100 0.072998241457
|
||
0.254374787900 0.520384969839
|
||
0.146623949300 0.151721919593
|
||
0.072260965600 0.114493337288
|
||
2 1 1 5 1
|
||
1.659601390700 0.229919950254
|
||
1.245517554200 -0.445296382527
|
||
0.251887068300 0.697691846836
|
||
0.146655893200 0.237187738173
|
||
0.077299534200 0.453669496332
|
||
3 2 2 2 1
|
||
0.156413929200 0.745132599494
|
||
0.042487880400 0.666916343457
|
||
#
|
||
At qvSZPs-GTH-q7 q-vSZPs-GTH-q7 qvSZPs-UZH-q7 q-vSZPs-UZH-q7 qvSZPs-q7 q-vSZPs-q7
|
||
3
|
||
1 0 0 6 1
|
||
1.963883870900 0.330949863797
|
||
1.306066688100 -0.751962434604
|
||
0.546200682200 0.062912828738
|
||
0.379279287800 0.303361717172
|
||
0.233827950200 0.428220206005
|
||
0.105225763500 0.213695541137
|
||
2 1 1 5 1
|
||
1.920280825700 0.110689849124
|
||
1.232175992700 -0.331039221715
|
||
0.326240395900 0.623602348835
|
||
0.141549793300 0.637533237059
|
||
0.064422218500 0.287805964427
|
||
3 2 2 2 1
|
||
0.190850370300 0.370332302836
|
||
0.164320129400 0.928899340874
|
||
#
|
||
At qvSZPs-GTH-q17 q-vSZPs-GTH-q17 qvSZPs-UZH-q17 q-vSZPs-UZH-q17 qvSZPs-q17 q-vSZPs-q17
|
||
3
|
||
1 0 0 6 1
|
||
1.963883870900 0.330949863797
|
||
1.306066688100 -0.751962434604
|
||
0.546200682200 0.062912828738
|
||
0.379279287800 0.303361717172
|
||
0.233827950200 0.428220206005
|
||
0.105225763500 0.213695541137
|
||
2 1 1 5 1
|
||
1.920280825700 0.110689849124
|
||
1.232175992700 -0.331039221715
|
||
0.326240395900 0.623602348835
|
||
0.141549793300 0.637533237059
|
||
0.064422218500 0.287805964427
|
||
3 2 2 2 1
|
||
0.190850370300 0.370332302836
|
||
0.164320129400 0.928899340874
|
||
#
|
||
At qvSZPs-GTH-q25 q-vSZPs-GTH-q25 qvSZPs-UZH-q25 q-vSZPs-UZH-q25 qvSZPs-q25 q-vSZPs-q25
|
||
3
|
||
1 0 0 6 1
|
||
1.963883870900 0.330949863797
|
||
1.306066688100 -0.751962434604
|
||
0.546200682200 0.062912828738
|
||
0.379279287800 0.303361717172
|
||
0.233827950200 0.428220206005
|
||
0.105225763500 0.213695541137
|
||
2 1 1 5 1
|
||
1.920280825700 0.110689849124
|
||
1.232175992700 -0.331039221715
|
||
0.326240395900 0.623602348835
|
||
0.141549793300 0.637533237059
|
||
0.064422218500 0.287805964427
|
||
3 2 2 2 1
|
||
0.190850370300 0.370332302836
|
||
0.164320129400 0.928899340874
|
||
#
|
||
Rn qvSZPs-GTH-q8 q-vSZPs-GTH-q8 qvSZPs-UZH-q8 q-vSZPs-UZH-q8 qvSZPs-q8 q-vSZPs-q8
|
||
3
|
||
1 0 0 6 1
|
||
1.962831680000 0.390065981534
|
||
1.464210452700 -0.729566047310
|
||
0.365189923900 0.507560928331
|
||
0.215665779200 0.047026041015
|
||
0.155879262600 0.227627381914
|
||
0.095198892100 0.062754626636
|
||
2 1 1 5 1
|
||
1.755581068900 0.305024830016
|
||
1.456266191400 -0.483644505755
|
||
0.376033265300 0.503350949334
|
||
0.160906587800 0.629624084884
|
||
0.057968212400 0.152509601880
|
||
3 2 2 2 1
|
||
0.160481402000 0.002033648499
|
||
0.024349518000 0.999997932135
|
||
#
|
||
Rn qvSZPs-GTH-q18 q-vSZPs-GTH-q18 qvSZPs-UZH-q18 q-vSZPs-UZH-q18 qvSZPs-q18 q-vSZPs-q18
|
||
3
|
||
1 0 0 6 1
|
||
1.962831680000 0.390065981534
|
||
1.464210452700 -0.729566047310
|
||
0.365189923900 0.507560928331
|
||
0.215665779200 0.047026041015
|
||
0.155879262600 0.227627381914
|
||
0.095198892100 0.062754626636
|
||
2 1 1 5 1
|
||
1.755581068900 0.305024830016
|
||
1.456266191400 -0.483644505755
|
||
0.376033265300 0.503350949334
|
||
0.160906587800 0.629624084884
|
||
0.057968212400 0.152509601880
|
||
3 2 2 2 1
|
||
0.160481402000 0.002033648499
|
||
0.024349518000 0.999997932135
|
||
#
|
||
Rn qvSZPs-GTH-q26 q-vSZPs-GTH-q26 qvSZPs-UZH-q26 q-vSZPs-UZH-q26 qvSZPs-q26 q-vSZPs-q26
|
||
3
|
||
1 0 0 6 1
|
||
1.962831680000 0.390065981534
|
||
1.464210452700 -0.729566047310
|
||
0.365189923900 0.507560928331
|
||
0.215665779200 0.047026041015
|
||
0.155879262600 0.227627381914
|
||
0.095198892100 0.062754626636
|
||
2 1 1 5 1
|
||
1.755581068900 0.305024830016
|
||
1.456266191400 -0.483644505755
|
||
0.376033265300 0.503350949334
|
||
0.160906587800 0.629624084884
|
||
0.057968212400 0.152509601880
|
||
3 2 2 2 1
|
||
0.160481402000 0.002033648499
|
||
0.024349518000 0.999997932135
|
||
#
|
||
|
||
# ---- PTB vDZP orbital basis for UZH GTH potentials ----
|
||
H vDZP-GTH-q1 vDZP-PTB-GTH-q1 vDZP-UZH-q1 vDZP-PTB-UZH-q1 vDZP-q1 vDZP-PTB-q1
|
||
3
|
||
1 0 0 5 1
|
||
81.88678087503919 0.00842395417861
|
||
12.23106386138820 0.06486128534979
|
||
2.78681514418300 0.31140088361570
|
||
0.77578667740777 0.98530808172095
|
||
0.22343369278338 1.25681996288288
|
||
1 0 0 3 1
|
||
0.33109748364417 0.05229230079368
|
||
0.10745535081248 0.10413930279425
|
||
0.05068050836473 0.24511571435989
|
||
2 1 1 2 1
|
||
1.41704368419299 0.75976584861067
|
||
0.29078140669742 1.52284462609757
|
||
#
|
||
He vDZP-GTH-q2 vDZP-PTB-GTH-q2 vDZP-UZH-q2 vDZP-PTB-UZH-q2 vDZP-q2 vDZP-PTB-q2
|
||
3
|
||
1 0 0 5 1
|
||
248.30435926625600 0.00501379176140
|
||
39.25735985998330 0.03498370152483
|
||
9.29024287298661 0.16297319561686
|
||
2.65067894829858 0.48969101637295
|
||
0.81159626757882 0.93289935071268
|
||
1 0 0 3 1
|
||
0.26860716192784 0.22287746858775
|
||
0.34502580594754 0.06211111284176
|
||
0.10200712291145 0.09134242922581
|
||
2 1 1 2 1
|
||
1.31004171260559 0.69698798444154
|
||
0.26500872537889 0.17848862875989
|
||
#
|
||
Li vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3
|
||
5
|
||
1 0 0 5 1
|
||
261.50439739581600 0.00799583726755
|
||
39.43506061259500 0.05875334576753
|
||
8.90300262890217 0.25101291903217
|
||
2.31212853673840 0.60113693039634
|
||
0.67356074052229 0.47826612463372
|
||
1 0 0 3 1
|
||
0.63793791938520 -0.14647292411481
|
||
0.06304721566501 0.82166105567420
|
||
0.02013493090791 0.03477351480312
|
||
1 0 0 2 1
|
||
0.02918768367475 1.06264588349763
|
||
0.01476282429905 1.09550971561002
|
||
2 1 1 3 1
|
||
1.60768580895060 0.08880833920607
|
||
0.26131361418622 0.42406669983542
|
||
0.07870444173143 0.73799824472803
|
||
3 2 2 2 1
|
||
0.24857370437093 0.69474351513714
|
||
0.08841584908186 0.78871535345461
|
||
#
|
||
Be vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4
|
||
5
|
||
1 0 0 5 1
|
||
510.03239806564198 0.00580518462478
|
||
76.40555679742870 0.04334204612532
|
||
17.25525050889280 0.18890814311390
|
||
4.58601001828676 0.46963357221986
|
||
1.35643051200906 0.39589657611661
|
||
1 0 0 3 1
|
||
1.62892337145868 -0.13449306713466
|
||
0.15848497479145 0.94473733185514
|
||
0.06390289245617 0.17103201207740
|
||
1 0 0 2 1
|
||
0.05698489884012 0.89365882553566
|
||
0.02915465387546 1.46300049922308
|
||
2 1 1 3 1
|
||
2.65889413452842 0.02530216475914
|
||
0.44937980083883 0.14490912494639
|
||
0.11306688013306 0.20055201871709
|
||
3 2 2 2 1
|
||
0.45808208002677 0.88139592654472
|
||
0.11829102321686 0.99342503664421
|
||
#
|
||
B vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3
|
||
5
|
||
1 0 0 4 1
|
||
1.54861075096810 -0.37545353071664
|
||
1.23087252721814 0.29638319473518
|
||
0.28893616085515 0.40028113241145
|
||
0.10594553464037 0.25233965051722
|
||
1 0 0 2 1
|
||
0.14943026614649 0.63190726294143
|
||
0.04607837864674 0.71781975350449
|
||
2 1 1 4 1
|
||
6.82462564214998 0.03205505479756
|
||
1.78684146788631 0.16862959040080
|
||
0.52944568547566 0.50822245320857
|
||
0.17128870317785 0.44920045512382
|
||
2 1 1 2 1
|
||
0.13785513039476 1.12276289196323
|
||
0.04563892688705 1.68808792071780
|
||
3 2 2 2 1
|
||
0.68595292832141 1.20231771208041
|
||
0.21717741025629 1.37813682980690
|
||
#
|
||
C vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4
|
||
5
|
||
1 0 0 4 1
|
||
2.17498779033495 -0.27605891082269
|
||
1.85222694651016 0.24015475111774
|
||
0.45909848762323 0.19112486215349
|
||
0.16912898646475 0.08729446745145
|
||
1 0 0 2 1
|
||
0.22745502261117 0.98793812669796
|
||
0.08691859095664 1.01665078897703
|
||
2 1 1 4 1
|
||
12.87008533368370 0.02474143817992
|
||
3.29544358304637 0.15219207985841
|
||
0.97664571775614 0.44867429813524
|
||
0.34842519711761 0.49475693831498
|
||
2 1 1 2 1
|
||
0.14648948107708 1.59441581131060
|
||
0.06373391428869 0.80785914283144
|
||
3 2 2 2 1
|
||
1.02531792542753 0.83318786535254
|
||
0.25024906451442 0.85826356733592
|
||
#
|
||
N vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5
|
||
5
|
||
1 0 0 4 1
|
||
2.73537858293064 -0.23959379656147
|
||
2.21980059872896 0.22498969336064
|
||
0.59270867154473 0.19451776122880
|
||
0.22740699988638 0.09812557569902
|
||
1 0 0 2 1
|
||
0.28043545682579 0.85351547747994
|
||
0.10537339376694 1.13072724050669
|
||
2 1 1 4 1
|
||
19.10452847615550 0.01179263749908
|
||
4.83101384630514 0.07290028722149
|
||
1.45496950594046 0.20554276277829
|
||
0.49477904650092 0.25835820661789
|
||
2 1 1 2 1
|
||
0.17853032611680 1.24214669794584
|
||
0.06861865221407 0.42905102829302
|
||
3 2 2 2 1
|
||
1.23081295476094 1.26189414996331
|
||
0.37085196919296 1.18165956692599
|
||
#
|
||
O vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6
|
||
5
|
||
1 0 0 4 1
|
||
3.54364182058582 -0.26355429298817
|
||
2.71271747549739 0.26567883142253
|
||
0.68318452505815 0.27908729261221
|
||
0.25597673918531 0.11286855623950
|
||
1 0 0 2 1
|
||
0.28650002536672 1.02759457732443
|
||
0.12301201946533 1.15916651612494
|
||
2 1 1 4 1
|
||
27.00384182037720 0.01247015454502
|
||
6.76265496618307 0.07452077623400
|
||
2.01170459862768 0.21007989098078
|
||
0.63442834894893 0.29131972872248
|
||
2 1 1 2 1
|
||
0.19906766039864 1.51241365952727
|
||
0.06564362203855 0.31263497906987
|
||
3 2 2 2 1
|
||
1.36610934036736 0.85829423085870
|
||
0.46193164127514 0.84603466614568
|
||
#
|
||
F vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7
|
||
5
|
||
1 0 0 4 1
|
||
7.03486115137323 -0.44604641753685
|
||
4.87293229591711 0.24112038256920
|
||
1.33087832302556 0.66659330720410
|
||
0.52546972266874 0.78191716128376
|
||
1 0 0 2 1
|
||
0.82126604756261 0.13554424399066
|
||
0.19834118502249 0.99355401006557
|
||
2 1 1 4 1
|
||
35.52610003976820 0.02681824990141
|
||
9.09357054256893 0.13359668105791
|
||
2.68541322638608 0.37632635514438
|
||
0.83367839508045 0.51668145238439
|
||
2 1 1 2 1
|
||
0.26227977068589 0.93122193117532
|
||
0.08239624115084 0.20066987260176
|
||
3 2 2 2 1
|
||
1.45491245108326 1.36942872707533
|
||
0.44649829203141 1.46656403545201
|
||
#
|
||
Ne vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8
|
||
5
|
||
1 0 0 4 1
|
||
8.51102514240578 -0.34640773136983
|
||
6.94470965231088 0.24242834675546
|
||
1.56104165091165 0.45681060774429
|
||
0.59949663278818 0.41399173981885
|
||
1 0 0 2 1
|
||
0.60951103517084 0.17566869501227
|
||
0.24568303408090 0.85489292992392
|
||
2 1 1 4 1
|
||
56.11119078537350 0.01861719750926
|
||
14.54205871706760 0.11996451145650
|
||
4.46899283737483 0.35157009262504
|
||
1.50478637239468 0.55275855694474
|
||
2 1 1 2 1
|
||
0.49880834661778 0.95961765518338
|
||
0.15628325157572 0.29373981599490
|
||
3 2 2 2 1
|
||
1.67887704976757 0.56250136896444
|
||
0.41606029001401 1.45068674612465
|
||
#
|
||
Na vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9
|
||
6
|
||
1 0 0 4 1
|
||
17.85946997981430 -0.09463939536492
|
||
1.74158949195129 0.45436809475866
|
||
0.67121666241948 0.32611021963361
|
||
0.35674867988370 0.09973334828796
|
||
1 0 0 3 1
|
||
1.04053223861911 1.12892845996114
|
||
0.36358648117377 0.97127025441557
|
||
0.03078866998041 0.72502127786566
|
||
1 0 0 2 1
|
||
0.06338859472303 0.46107470631247
|
||
0.02788658995683 0.86521796775284
|
||
2 1 1 5 1
|
||
94.40890090774080 0.02228552040412
|
||
22.83303534391110 0.14109481433581
|
||
7.39230858998783 0.45645293583181
|
||
2.70048152381410 0.81193170113891
|
||
0.98004146972943 0.86563715920960
|
||
2 1 1 3 1
|
||
2.66729152820851 -0.00582446687886
|
||
0.33696084315213 0.52476934210516
|
||
0.05529798619057 0.01176723474665
|
||
3 2 2 2 1
|
||
0.31773628146180 0.21630574463780
|
||
0.05039944891191 1.08452052835648
|
||
#
|
||
Mg vDZP-GTH-q10 vDZP-PTB-GTH-q10 vDZP-UZH-q10 vDZP-PTB-UZH-q10 vDZP-q10 vDZP-PTB-q10
|
||
6
|
||
1 0 0 4 1
|
||
21.74607800086330 -0.10771241541720
|
||
2.05469396368200 0.60503994512868
|
||
0.77537820188092 0.35825321869125
|
||
0.64675505340166 0.12445658744773
|
||
1 0 0 3 1
|
||
1.51803587406501 0.95332530352338
|
||
0.62664847240920 0.88505284670920
|
||
0.06134246905614 0.66320059740563
|
||
1 0 0 2 1
|
||
0.11452578174218 1.10282115370117
|
||
0.04914379866761 1.26282719703476
|
||
2 1 1 5 1
|
||
98.14992157777129 0.02003053229727
|
||
22.98690177462540 0.13064596160131
|
||
7.07370441331353 0.41630590343910
|
||
2.35746336033344 0.66462157493623
|
||
0.77673708159032 0.46095327426371
|
||
2 1 1 3 1
|
||
3.77130181095380 -0.00803293456203
|
||
0.18916687464179 0.34036968859709
|
||
0.06841987929329 0.26012785633008
|
||
3 2 2 2 1
|
||
0.40180662503999 0.84662289296596
|
||
0.10244113400095 1.53389345856966
|
||
#
|
||
Al vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3
|
||
5
|
||
1 0 0 4 1
|
||
3.30705795086213 0.03588767938384
|
||
1.06499066661075 -0.30143432313524
|
||
0.21709496760670 0.40800367414719
|
||
0.10339905079470 0.50494456523572
|
||
1 0 0 2 1
|
||
0.09132654922257 0.26725012333185
|
||
0.04038468470950 0.42409378553763
|
||
2 1 1 4 1
|
||
0.96697921966347 -0.09359351012930
|
||
0.41860269843199 0.18604191156164
|
||
0.17901646200936 0.36457185932528
|
||
0.09277453202580 0.27008309368706
|
||
2 1 1 2 1
|
||
0.10127527806925 0.56252265903379
|
||
0.03290369192678 0.82951593989698
|
||
3 2 2 2 1
|
||
0.65352050584623 0.54509770548108
|
||
0.17796413083230 1.14922825011090
|
||
#
|
||
Si vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4
|
||
5
|
||
1 0 0 4 1
|
||
4.20606176381803 0.03604610037862
|
||
1.37902975367020 -0.27862165984154
|
||
0.26574019355472 0.51403230455367
|
||
0.11250269753670 0.36577755197863
|
||
1 0 0 2 1
|
||
0.13367361679371 0.25186067864589
|
||
0.04829785943970 1.00191221723095
|
||
2 1 1 4 1
|
||
1.36750545941224 -0.04531179416966
|
||
0.39131494321186 0.28858138527675
|
||
0.15822893072094 0.37226454445807
|
||
0.06893766722474 0.10077657560893
|
||
2 1 1 2 1
|
||
0.11781744822319 0.51178430441517
|
||
0.04106765592454 0.79069918223961
|
||
3 2 2 2 1
|
||
1.22980328585714 0.31749052621238
|
||
0.30406284585547 1.16080210236846
|
||
#
|
||
P vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5
|
||
5
|
||
1 0 0 4 1
|
||
7.49269091295999 0.03621125693781
|
||
1.52097969250444 -0.41034652462210
|
||
0.38998646951657 0.59043116049692
|
||
0.18594424689599 0.70002646913257
|
||
1 0 0 2 1
|
||
0.42627743134199 0.06694620960371
|
||
0.07564115540051 0.66286897763832
|
||
2 1 1 4 1
|
||
1.18244980241771 -0.07070833458566
|
||
0.71681512223331 0.17979813743734
|
||
0.28435600284223 0.34718553749919
|
||
0.11984466292940 0.18615610343883
|
||
2 1 1 2 1
|
||
0.10417473689883 0.64217367817929
|
||
0.04299654065014 0.59297948933163
|
||
3 2 2 2 1
|
||
1.69516296042313 0.25747065743612
|
||
0.35182252864206 1.08909414313551
|
||
#
|
||
S vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6
|
||
5
|
||
1 0 0 4 1
|
||
7.60135526947176 0.04644466433542
|
||
1.92712121872335 -0.46442180715485
|
||
0.52145630746474 0.57589067086660
|
||
0.23053224051006 0.82658450252686
|
||
1 0 0 2 1
|
||
0.47000534787900 0.13607210601896
|
||
0.08346921042208 1.01912141596202
|
||
2 1 1 4 1
|
||
1.71163925783715 -0.17215067761609
|
||
1.15727616017168 0.25651038118084
|
||
0.44972707761922 0.51412229726856
|
||
0.19529072869880 0.44989813164736
|
||
2 1 1 2 1
|
||
0.12104241085644 0.70005749366236
|
||
0.06104391531999 0.82446548191468
|
||
3 2 2 2 1
|
||
1.77775111826807 0.30198332880138
|
||
0.40446706955369 1.09879294592768
|
||
#
|
||
Cl vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7
|
||
5
|
||
1 0 0 4 1
|
||
14.15113141318050 0.01760365583012
|
||
2.05769774375499 -0.37908068634274
|
||
0.82572087485037 0.37402349912468
|
||
0.30244290180382 0.72100329995313
|
||
1 0 0 2 1
|
||
0.51488845251473 0.17008920140210
|
||
0.09870632299483 0.94511357706739
|
||
2 1 1 4 1
|
||
2.84417427125301 -0.13576249516049
|
||
1.37751562857898 0.22343575370927
|
||
0.61912393312352 0.72815112650846
|
||
0.26192209567950 0.81901705790251
|
||
2 1 1 2 1
|
||
0.12642178872370 0.99071791873308
|
||
0.07398804600787 0.69660799963025
|
||
3 2 2 2 1
|
||
1.92221081473857 0.58862961166418
|
||
0.42831873667227 1.93785192711723
|
||
#
|
||
Ar vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8
|
||
5
|
||
1 0 0 4 1
|
||
14.94010112232230 0.01152186122814
|
||
2.24316563628522 -0.55896808085447
|
||
1.43897092657767 0.47334234149991
|
||
0.40687648629046 0.63129326500678
|
||
1 0 0 2 1
|
||
0.44025965276350 0.06924930830981
|
||
0.16187587354199 1.60302354292126
|
||
2 1 1 4 1
|
||
3.16548451116550 -0.07726166651067
|
||
1.11111171980347 0.47118173303039
|
||
0.41464943758065 0.75105910231543
|
||
0.16261649431118 0.22320116294427
|
||
2 1 1 2 1
|
||
0.15434779570894 1.47256477417099
|
||
0.07127089150120 0.58112694096850
|
||
3 2 2 2 1
|
||
1.46781303780062 0.64446135417555
|
||
0.39939640339119 1.40142058317382
|
||
#
|
||
K vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9
|
||
6
|
||
1 0 0 4 1
|
||
2.71268213186389 -0.13812051119136
|
||
0.95952715923748 0.18364778713961
|
||
0.41586139628557 0.05450415142759
|
||
0.22242831782016 0.07999307219833
|
||
1 0 0 3 1
|
||
0.74583010869989 -0.01368488452055
|
||
0.44773652202939 0.50756962484200
|
||
0.02724296719349 0.91253620540386
|
||
1 0 0 2 1
|
||
0.03266068070296 0.73967270047434
|
||
0.02435181022705 1.10428898000803
|
||
2 1 1 4 1
|
||
10.06549914453940 -0.03849153742757
|
||
0.97401948104263 0.67433239386191
|
||
0.37459637225509 0.61253823587090
|
||
0.15692152090301 0.17252094323315
|
||
2 1 1 3 1
|
||
4.04201208801782 -0.00705982310044
|
||
0.08725909260753 0.07780637442196
|
||
0.05471425780053 0.68853753377834
|
||
3 2 2 2 1
|
||
0.86663859289364 0.50204010896671
|
||
0.15708599785399 1.05527187844400
|
||
#
|
||
Ca vDZP-GTH-q10 vDZP-PTB-GTH-q10 vDZP-UZH-q10 vDZP-PTB-UZH-q10 vDZP-q10 vDZP-PTB-q10
|
||
6
|
||
1 0 0 4 1
|
||
2.71930135153458 -0.07897864482061
|
||
1.88327565136819 0.18711586344335
|
||
0.64216390359787 0.58957864172118
|
||
0.33648786731667 0.37080423463247
|
||
1 0 0 3 1
|
||
3.02632432033794 -0.23362181761313
|
||
1.24228322650867 0.16601101841554
|
||
0.05348834828340 0.03585105567509
|
||
1 0 0 2 1
|
||
0.05837336749375 1.09442698040036
|
||
0.02992164232577 0.43115660500722
|
||
2 1 1 4 1
|
||
10.41151303960340 -0.02176110522196
|
||
1.18120185294167 0.30781915463470
|
||
0.47280654519721 0.26925698533868
|
||
0.20636367131387 0.06840670192198
|
||
2 1 1 3 1
|
||
1.10396352552999 -0.00936677856047
|
||
0.09221062601395 0.58863517499775
|
||
0.00765505912495 0.02865501889190
|
||
3 2 2 2 1
|
||
1.46657234954632 0.33301087727369
|
||
0.26154728943136 0.74033984673259
|
||
#
|
||
Sc vDZP-GTH-q11 vDZP-PTB-GTH-q11 vDZP-UZH-q11 vDZP-PTB-UZH-q11 vDZP-q11 vDZP-PTB-q11
|
||
7
|
||
1 0 0 5 1
|
||
12.89452114022200 0.07923699646347
|
||
5.07168627418082 -0.45807862567480
|
||
1.16718189957694 0.33641287674614
|
||
0.66394201322798 0.33273637780030
|
||
0.30965457970730 0.21145691530569
|
||
1 0 0 2 1
|
||
1.04088576779648 0.46397829100782
|
||
0.56809700164918 0.43514857722701
|
||
1 0 0 2 1
|
||
0.07061769277942 1.48251591467513
|
||
0.02724840621890 0.63934811170800
|
||
2 1 1 4 1
|
||
6.36857849626273 -0.09354587372662
|
||
1.94900409744236 0.34123805016260
|
||
0.81530169456139 0.60118000938959
|
||
0.31381595982668 0.26960349575556
|
||
2 1 1 2 1
|
||
0.03771043051692 0.93603716388850
|
||
0.02684170477774 1.28831616027965
|
||
3 2 2 4 1
|
||
11.68722591127100 0.04865778335300
|
||
3.31475837972588 0.20222502882277
|
||
1.04633673839655 0.39678723176428
|
||
0.31396807314404 0.45851268200358
|
||
3 2 2 2 1
|
||
0.09636953522382 0.70504143649812
|
||
0.03105405678271 0.57836089330312
|
||
#
|
||
Ti vDZP-GTH-q12 vDZP-PTB-GTH-q12 vDZP-UZH-q12 vDZP-PTB-UZH-q12 vDZP-q12 vDZP-PTB-q12
|
||
7
|
||
1 0 0 5 1
|
||
16.46134788675210 0.08201677493479
|
||
5.37138681552348 -0.65048044085125
|
||
1.44898575691435 0.53870653793520
|
||
0.63891955934770 0.45044095315703
|
||
0.24161915133880 0.15499586634672
|
||
1 0 0 2 1
|
||
1.05173644251615 0.62775679474626
|
||
0.58992828825718 0.48716457489837
|
||
1 0 0 2 1
|
||
0.07525074581042 1.66378052718901
|
||
0.02660202523021 0.39968906395030
|
||
2 1 1 4 1
|
||
7.12242965550207 -0.03787369172284
|
||
2.38315383662594 0.11497528075335
|
||
1.02887854776570 0.22123330808835
|
||
0.41606996153588 0.11754220011222
|
||
2 1 1 2 1
|
||
0.17944071963401 1.26989374712469
|
||
0.07670428426546 0.58524657878037
|
||
3 2 2 4 1
|
||
16.28552309723140 0.05771735967735
|
||
4.90318642998702 0.25338842870901
|
||
1.64428901493411 0.54586269955500
|
||
0.52528154771509 0.67460179985786
|
||
3 2 2 2 1
|
||
0.17009663919737 1.16623284190010
|
||
0.06410352526669 0.62264213138316
|
||
#
|
||
V vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB-q13
|
||
7
|
||
1 0 0 5 1
|
||
16.25531926521180 0.09402370898305
|
||
6.40506312769583 -0.53718705694831
|
||
1.45716362496246 0.52025892664288
|
||
0.49992642466690 0.12252074137193
|
||
0.30118541702128 0.07273667420759
|
||
1 0 0 2 1
|
||
1.01260541604380 1.09855032467762
|
||
0.54788695292482 0.60730336181495
|
||
1 0 0 2 1
|
||
0.09093367929907 1.59518955219796
|
||
0.03674429261580 0.94850869678013
|
||
2 1 1 4 1
|
||
8.10309857226256 -0.08123431841579
|
||
2.62983655913050 0.26700427583099
|
||
1.11220239039225 0.48598245814955
|
||
0.42981251093676 0.23801739651105
|
||
2 1 1 2 1
|
||
0.13417034420797 0.86531921156491
|
||
0.04554173170442 1.00151212422183
|
||
3 2 2 4 1
|
||
20.99185214759670 0.04794070901416
|
||
6.48297379515194 0.21806836847764
|
||
2.25960797765775 0.48300862482201
|
||
0.78738846133006 0.59600556861363
|
||
3 2 2 2 1
|
||
0.26629963537684 0.87332200929533
|
||
0.08584877524188 0.41245536803659
|
||
#
|
||
Cr vDZP-GTH-q14 vDZP-PTB-GTH-q14 vDZP-UZH-q14 vDZP-PTB-UZH-q14 vDZP-q14 vDZP-PTB-q14
|
||
7
|
||
1 0 0 5 1
|
||
19.32680787292250 0.11592874651912
|
||
6.89535208009382 -0.78998158930167
|
||
1.86964026714073 0.56370733898981
|
||
0.84380644554559 0.44519726797582
|
||
0.31158687748316 0.07064862014291
|
||
1 0 0 2 1
|
||
1.22614416711021 1.43041269371650
|
||
0.53678436167190 0.81720056104164
|
||
1 0 0 2 1
|
||
0.10368745519101 1.27836223651230
|
||
0.04045394357016 0.99883813719587
|
||
2 1 1 4 1
|
||
9.27497330456402 -0.06762688213562
|
||
2.83480321710681 0.24849124843791
|
||
1.18867190475823 0.41830925099012
|
||
0.45267245247641 0.19064323795998
|
||
2 1 1 2 1
|
||
0.09994344191099 0.57280581745567
|
||
0.02069064988174 0.82984610927155
|
||
3 2 2 4 1
|
||
25.34351844331460 0.04340925018928
|
||
7.83719467408049 0.20857175145185
|
||
2.70373099074046 0.48128031587781
|
||
0.92332933226103 0.60016772944583
|
||
3 2 2 2 1
|
||
0.30172903723061 1.14871930649289
|
||
0.09565911822765 0.61042813438153
|
||
#
|
||
Mn vDZP-GTH-q15 vDZP-PTB-GTH-q15 vDZP-UZH-q15 vDZP-PTB-UZH-q15 vDZP-q15 vDZP-PTB-q15
|
||
7
|
||
1 0 0 5 1
|
||
20.84322807999790 0.10340237715420
|
||
7.76041941914538 -0.65614163775938
|
||
1.90451641354455 0.66579878807813
|
||
1.00132043389870 0.39652242850330
|
||
0.48193747251495 0.29202415473311
|
||
1 0 0 2 1
|
||
1.26826842040354 1.56549703836760
|
||
0.85724121387644 1.20132318880764
|
||
1 0 0 2 1
|
||
0.10914002879329 1.45774187387780
|
||
0.04531899244631 1.35768054818473
|
||
2 1 1 4 1
|
||
10.51243686814350 -0.09755699918071
|
||
3.09907313576863 0.37516917268618
|
||
1.32294883198538 0.59722785164620
|
||
0.52705531006680 0.27972639246436
|
||
2 1 1 2 1
|
||
0.34450706025663 0.62379051234458
|
||
0.11836136129767 1.25085230963117
|
||
3 2 2 4 1
|
||
31.81822745699660 0.04704772648557
|
||
10.03742166665480 0.23835879351996
|
||
3.53451641789282 0.57957695805034
|
||
1.24976177337415 0.75547266621107
|
||
3 2 2 2 1
|
||
0.41966381216195 1.10745664921737
|
||
0.13148965843529 0.62590728369744
|
||
#
|
||
Fe vDZP-GTH-q16 vDZP-PTB-GTH-q16 vDZP-UZH-q16 vDZP-PTB-UZH-q16 vDZP-q16 vDZP-PTB-q16
|
||
7
|
||
1 0 0 5 1
|
||
22.35865515118280 0.09287154036702
|
||
8.72672225604981 -0.54317568789946
|
||
1.88351134604455 0.78800819137279
|
||
0.89809882976288 0.50611833990866
|
||
0.49914149535421 0.15146793789376
|
||
1 0 0 2 1
|
||
1.41467273311613 1.04809087853283
|
||
0.83896996170349 0.70194470861747
|
||
1 0 0 2 1
|
||
0.12696718990040 1.11058466398698
|
||
0.04829768698887 0.96018311442435
|
||
2 1 1 4 1
|
||
11.73733579650450 -0.08745707152439
|
||
3.49174055835389 0.32119493033926
|
||
1.51967031405616 0.52591423049659
|
||
0.61223024503663 0.26369095476061
|
||
2 1 1 2 1
|
||
0.27074051274984 0.80289064629775
|
||
0.11095652050469 0.61497188931359
|
||
3 2 2 4 1
|
||
37.60243651355110 0.03578806279288
|
||
11.98046902143030 0.18525683650375
|
||
4.31586284795567 0.45551803442694
|
||
1.58381766186133 0.61035560022035
|
||
3 2 2 2 1
|
||
0.54835725627918 1.54496607678618
|
||
0.17147736060513 0.81047684997795
|
||
#
|
||
Co vDZP-GTH-q17 vDZP-PTB-GTH-q17 vDZP-UZH-q17 vDZP-PTB-UZH-q17 vDZP-q17 vDZP-PTB-q17
|
||
7
|
||
1 0 0 5 1
|
||
25.33531569447650 0.08776685596088
|
||
9.48835505477761 -0.55069271662884
|
||
2.10577086610054 0.73120856924089
|
||
1.15274156309727 0.43559123122510
|
||
0.60013465190793 0.26097232685217
|
||
1 0 0 2 1
|
||
1.72859304839944 0.74373875233590
|
||
0.96513540878636 0.94414997295050
|
||
1 0 0 2 1
|
||
0.13821753788742 1.15225617871082
|
||
0.04879961952518 1.32278851401508
|
||
2 1 1 4 1
|
||
13.01984682559910 -0.10668776882248
|
||
3.89856912823919 0.37928721119862
|
||
1.69191204174019 0.64607046769059
|
||
0.66319432699957 0.32108002284182
|
||
2 1 1 2 1
|
||
0.26623373627113 0.51671355194193
|
||
0.08768260228564 0.61054482275711
|
||
3 2 2 4 1
|
||
46.46718650209140 0.03673893665689
|
||
14.84472796296420 0.20640098691930
|
||
5.32478191031256 0.54596470396213
|
||
1.94619301996447 0.77231395163112
|
||
3 2 2 2 1
|
||
0.66369776655582 1.76484125813582
|
||
0.19753870309246 0.98195944623687
|
||
#
|
||
Ni vDZP-GTH-q18 vDZP-PTB-GTH-q18 vDZP-UZH-q18 vDZP-PTB-UZH-q18 vDZP-q18 vDZP-PTB-q18
|
||
7
|
||
1 0 0 5 1
|
||
28.11730732894420 0.09505420404104
|
||
10.32311414620670 -0.61935237895683
|
||
2.26650133474259 0.90304606755268
|
||
1.03169833800425 0.57266997193393
|
||
0.42976311647691 0.10793611213821
|
||
1 0 0 2 1
|
||
1.58509611644903 0.53647182118217
|
||
0.92768842598673 0.46647052779655
|
||
1 0 0 2 1
|
||
0.14272398169983 1.05293513267987
|
||
0.05228856232057 0.85222907122763
|
||
2 1 1 4 1
|
||
14.64926342737870 -0.12357223482610
|
||
4.48724855527863 0.37304939848460
|
||
1.92652220191562 0.66661869449638
|
||
0.75557118236434 0.33435769229532
|
||
2 1 1 2 1
|
||
0.32092333803000 1.10979690050587
|
||
0.12459743876234 1.06398612524992
|
||
3 2 2 4 1
|
||
55.79559687333020 0.03201625499259
|
||
17.67171344282220 0.20655852433551
|
||
6.45888437059916 0.57688073656840
|
||
2.37544958031449 0.85363297804915
|
||
3 2 2 2 1
|
||
0.80859790677381 1.57700498329423
|
||
0.23925620943067 0.90405726655559
|
||
#
|
||
Cu vDZP-GTH-q19 vDZP-PTB-GTH-q19 vDZP-UZH-q19 vDZP-PTB-UZH-q19 vDZP-q19 vDZP-PTB-q19
|
||
7
|
||
1 0 0 5 1
|
||
30.09565446477430 0.08811100245007
|
||
11.18946541511800 -0.56686461828878
|
||
2.54145211839000 0.69060161301736
|
||
1.29051076402860 0.52664298701505
|
||
0.60896181565802 0.13222784236211
|
||
1 0 0 2 1
|
||
2.01843047851479 0.94619474434395
|
||
0.84913897488191 0.96185281588315
|
||
1 0 0 2 1
|
||
0.15560925102827 1.20550559118007
|
||
0.05510026391554 1.04027558121653
|
||
2 1 1 4 1
|
||
16.19791689693360 -0.10594597322005
|
||
4.48790831337277 0.42541791364921
|
||
1.92836607764851 0.64263277956942
|
||
0.76394323655501 0.29231792166928
|
||
2 1 1 2 1
|
||
0.29984022763203 1.29285682139400
|
||
0.11677340339326 1.06120557154719
|
||
3 2 2 4 1
|
||
60.48729793891020 0.03202632734980
|
||
19.23304640566050 0.18697491741799
|
||
6.96509068982110 0.51938775298484
|
||
2.56890337251232 0.76242581965170
|
||
3 2 2 2 1
|
||
0.87580962813436 0.87787766351299
|
||
0.25769050917147 0.51299172870086
|
||
#
|
||
Zn vDZP-GTH-q20 vDZP-PTB-GTH-q20 vDZP-UZH-q20 vDZP-PTB-UZH-q20 vDZP-q20 vDZP-PTB-q20
|
||
7
|
||
1 0 0 5 1
|
||
33.87447371437470 0.07127761693686
|
||
11.97262295636660 -0.50675872975392
|
||
2.96171439597715 0.49337899869900
|
||
1.82998191248983 0.30731214036636
|
||
0.87055473573161 0.24910839786817
|
||
1 0 0 2 1
|
||
1.73920386067503 1.18912658403212
|
||
0.78495810680974 0.34049714968923
|
||
1 0 0 2 1
|
||
0.17377748283136 1.05616686670472
|
||
0.05893615761193 0.87558410260792
|
||
2 1 1 4 1
|
||
18.42885273653570 -0.07278325437048
|
||
4.75782851619193 0.32048700618572
|
||
2.05150491110326 0.46495512339692
|
||
0.81129009016039 0.20207242769481
|
||
2 1 1 2 1
|
||
0.28032952742908 0.29068071343548
|
||
0.07496762940887 0.34083269265429
|
||
3 2 2 4 1
|
||
69.34578392022691 0.03889447576834
|
||
22.34464346303680 0.22593676000861
|
||
8.23007374675793 0.62519911729520
|
||
3.12960763764773 0.94243031594423
|
||
3 2 2 2 1
|
||
1.11544534423824 1.30003906394749
|
||
0.35043843385345 0.72542857805596
|
||
#
|
||
Ga vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3
|
||
5
|
||
1 0 0 4 1
|
||
3.46185109971212 0.08659663469784
|
||
1.67337427182544 -0.27058736269094
|
||
0.21131836801432 0.35181939401313
|
||
0.09782815329546 0.28541668684396
|
||
1 0 0 2 1
|
||
0.15162701073289 0.29790265007581
|
||
0.05560437627029 0.81145921232639
|
||
2 1 1 4 1
|
||
1.22407219691830 -0.14233424735505
|
||
0.57034068702107 0.15630095727994
|
||
0.17634218191662 0.41423347326142
|
||
0.06933812705901 0.18720256434825
|
||
2 1 1 2 1
|
||
0.10320214866793 0.78168020065060
|
||
0.03252136206804 1.13990410234366
|
||
3 2 2 2 1
|
||
0.43413675870495 0.63072429303666
|
||
0.13643695079330 1.73537644005718
|
||
#
|
||
Ge vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4
|
||
5
|
||
1 0 0 4 1
|
||
3.21749610168837 0.22095701343811
|
||
1.91816657264174 -0.51168375371952
|
||
0.21490386425982 0.83162235501322
|
||
0.06758993032021 0.20501895867410
|
||
1 0 0 2 1
|
||
0.46569625876095 0.24271531618674
|
||
0.06017402512043 1.57035045611352
|
||
2 1 1 4 1
|
||
3.91417955704658 0.07144887754424
|
||
2.34646863055538 -0.19601425378984
|
||
0.27386111194410 0.72247797662707
|
||
0.10599007127312 0.31980908157058
|
||
2 1 1 2 1
|
||
0.20213506516904 0.21931759624270
|
||
0.06121468711745 1.97374282491186
|
||
3 2 2 2 1
|
||
0.37000963311976 1.07125850340278
|
||
0.13297620139785 1.06036050672317
|
||
#
|
||
As vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5
|
||
5
|
||
1 0 0 4 1
|
||
3.50769364294998 0.15803185398044
|
||
1.88838302598839 -0.49080579597433
|
||
0.28811124045649 0.72954089315857
|
||
0.14318008806770 0.32667357975918
|
||
1 0 0 2 1
|
||
0.35243851422572 0.16879237413168
|
||
0.07312649850488 1.05877971083647
|
||
2 1 1 4 1
|
||
1.35825540905118 -0.16506103856338
|
||
0.93464770281400 0.15411956845017
|
||
0.29265443765106 0.26975277091687
|
||
0.12292731860645 0.17450922823786
|
||
2 1 1 2 1
|
||
0.11876753713984 0.87868099769832
|
||
0.04760510369711 1.16234289218782
|
||
3 2 2 2 1
|
||
0.31448793886867 0.83154753912943
|
||
0.21849396522834 1.03342386774801
|
||
#
|
||
Se vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6
|
||
5
|
||
1 0 0 4 1
|
||
3.65086573059395 0.23145744496794
|
||
2.21090360918759 -0.56353385515515
|
||
0.33517092815025 0.72986207384507
|
||
0.15163883673408 0.31565716524495
|
||
1 0 0 2 1
|
||
0.59963882217341 0.12602515734170
|
||
0.07558213426426 1.06925257904117
|
||
2 1 1 4 1
|
||
1.50714825743864 -0.16260542240832
|
||
0.91336741463632 0.18349991828310
|
||
0.34122197869817 0.37223532153097
|
||
0.15043258727079 0.27195900360554
|
||
2 1 1 2 1
|
||
0.15708285449003 0.53081630571170
|
||
0.06127242688510 1.59839118385804
|
||
3 2 2 2 1
|
||
0.36759750262963 1.06090973518118
|
||
0.22301318743399 0.89301458429176
|
||
#
|
||
Br vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7
|
||
5
|
||
1 0 0 4 1
|
||
4.21401463500795 0.16569202846995
|
||
2.41218869859389 -0.47687719321811
|
||
0.39106702701028 0.71029960203002
|
||
0.16467425270450 0.36209303636074
|
||
1 0 0 2 1
|
||
0.48559966469697 0.14582587759269
|
||
0.07459899460523 0.76808735869010
|
||
2 1 1 4 1
|
||
1.78994725314441 -0.20735682820073
|
||
1.29203618741253 0.18610796920433
|
||
0.44938325215957 0.33252433319548
|
||
0.19459016732936 0.30377872105373
|
||
2 1 1 2 1
|
||
0.12275975996677 0.80413473419575
|
||
0.06673862573068 1.31991952670031
|
||
3 2 2 2 1
|
||
0.44243814664273 1.15867276826642
|
||
0.24584901879465 1.02136622781895
|
||
#
|
||
Kr vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8
|
||
5
|
||
1 0 0 4 1
|
||
3.98651144063636 0.29055995702397
|
||
2.94390174479250 -0.51611102992428
|
||
0.42990186672738 0.56497158669987
|
||
0.15182183889992 0.27235169491091
|
||
1 0 0 2 1
|
||
0.33471181296761 0.19305421033490
|
||
0.11174516891054 0.89754636177110
|
||
2 1 1 4 1
|
||
2.15395768619348 -0.17856542389596
|
||
1.28374868554691 0.17271544361119
|
||
0.50168556173059 0.40070071592933
|
||
0.23752026797651 0.31652819861337
|
||
2 1 1 2 1
|
||
0.14011316117246 0.94035713814503
|
||
0.08920490864238 0.84692222477523
|
||
3 2 2 2 1
|
||
0.52630128530986 1.17441832861239
|
||
0.20310026678650 0.97530288483346
|
||
#
|
||
Rb vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9
|
||
6
|
||
1 0 0 4 1
|
||
3.86999959984632 0.12231988858184
|
||
2.13090463610438 -0.66684683108045
|
||
0.73800202678327 0.41804690608718
|
||
0.40952874283887 0.51612189822251
|
||
1 0 0 3 1
|
||
1.35058072675788 0.44122899316401
|
||
0.67212346140712 -0.18018319114277
|
||
0.21502604019343 0.94098889720967
|
||
1 0 0 2 1
|
||
0.04172757369765 0.19482323237311
|
||
0.01817308536683 0.24078490810816
|
||
2 1 1 4 1
|
||
2.76741041751077 -0.10099146105584
|
||
0.69027927251483 0.52310211233006
|
||
0.27213468648757 0.50958615625713
|
||
0.09986131422309 0.10528135689940
|
||
2 1 1 3 1
|
||
0.48386842591808 -0.02196731939275
|
||
0.06499033909308 0.19219856324390
|
||
0.02634416703649 0.25477880308736
|
||
3 2 2 2 1
|
||
0.48295290859184 0.81491894565440
|
||
0.11859968012606 1.16027248170116
|
||
#
|
||
Sr vDZP-GTH-q10 vDZP-PTB-GTH-q10 vDZP-UZH-q10 vDZP-PTB-UZH-q10 vDZP-q10 vDZP-PTB-q10
|
||
6
|
||
1 0 0 4 1
|
||
1.69270663745913 -0.39334174806658
|
||
1.14979578577212 0.20840781014777
|
||
0.66913147793161 0.41056047376593
|
||
0.24822007672481 0.22356894003551
|
||
1 0 0 3 1
|
||
1.88626651140734 0.40323519358777
|
||
0.40016439015645 -0.07724477489898
|
||
0.08792861720296 0.26402051584613
|
||
1 0 0 2 1
|
||
0.05944319681039 1.17340953385752
|
||
0.02858468610238 1.21411471117826
|
||
2 1 1 4 1
|
||
2.80664769930485 -0.05921092742353
|
||
0.81937652470222 0.26353148300848
|
||
0.34815826779669 0.25383919808324
|
||
0.14600364696159 0.05472601882252
|
||
2 1 1 3 1
|
||
0.93515049825408 -0.00991794392130
|
||
0.08778635697440 0.73145492127529
|
||
0.04542099313277 0.22791628350655
|
||
3 2 2 2 1
|
||
0.68840635289951 0.49090353771225
|
||
0.19270464701530 0.76366268445169
|
||
#
|
||
Y vDZP-GTH-q11 vDZP-PTB-GTH-q11 vDZP-UZH-q11 vDZP-PTB-UZH-q11 vDZP-q11 vDZP-PTB-q11
|
||
7
|
||
1 0 0 5 1
|
||
7.29654989194619 0.19534178978411
|
||
2.68842218559690 -1.83835917184801
|
||
2.17764257238795 1.02395089889483
|
||
0.65909068358307 0.67761251620615
|
||
0.31800031309769 0.28680325376023
|
||
1 0 0 2 1
|
||
0.67481295746716 0.58566528548773
|
||
0.29035336261769 0.29207205207443
|
||
1 0 0 2 1
|
||
0.06166782374830 1.47113978437390
|
||
0.02567351221369 0.43408928593016
|
||
2 1 1 4 1
|
||
2.41307390589255 -0.89610990134957
|
||
1.99111833544543 0.92091488321138
|
||
0.64488502899150 0.74724980099414
|
||
0.26215814951495 0.35896757824514
|
||
2 1 1 2 1
|
||
0.09025183444311 1.58769459978120
|
||
0.03873454087454 1.12498916980766
|
||
3 2 2 4 1
|
||
2.64066708228761 -0.05141032946211
|
||
1.37723169328023 0.25969160973762
|
||
0.52117030350539 0.64767013497710
|
||
0.19131794567712 0.72277203217054
|
||
3 2 2 2 1
|
||
0.06656117195178 0.63557553406114
|
||
0.02105871401347 0.21319885282143
|
||
#
|
||
Zr vDZP-GTH-q12 vDZP-PTB-GTH-q12 vDZP-UZH-q12 vDZP-PTB-UZH-q12 vDZP-q12 vDZP-PTB-q12
|
||
7
|
||
1 0 0 5 1
|
||
7.63675545943527 0.22559438781648
|
||
3.05946060471512 -2.02177093459625
|
||
2.73428946974456 1.04398776152413
|
||
0.97403052983096 0.64948151364621
|
||
0.32123776818539 0.27197854275399
|
||
1 0 0 2 1
|
||
0.66611831332791 0.61009837266847
|
||
0.38200492999908 0.27936680171962
|
||
1 0 0 2 1
|
||
0.07863898503707 1.57300006927570
|
||
0.03097770783604 0.59116947872910
|
||
2 1 1 4 1
|
||
2.63530453671629 -0.85120362833934
|
||
2.13970167296543 0.89212046900265
|
||
0.70127026188674 0.71047775331723
|
||
0.29411757582580 0.29252821350465
|
||
2 1 1 2 1
|
||
0.15396346103806 1.43856000940763
|
||
0.08826210119058 0.99572538749440
|
||
3 2 2 4 1
|
||
3.20104757766065 -0.03889249843554
|
||
1.48504872798750 0.27569246819648
|
||
0.55957425351659 0.64643650954368
|
||
0.19661886886770 0.66653611342300
|
||
3 2 2 2 1
|
||
0.06245181540084 0.64994800435071
|
||
0.02032592875613 0.19480984560693
|
||
#
|
||
Nb vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB-q13
|
||
7
|
||
1 0 0 5 1
|
||
8.22690767236979 0.17386921456277
|
||
5.25885393823949 0.40071642161065
|
||
4.02490900299962 -1.29244288314349
|
||
1.19512996322882 0.47428687238234
|
||
0.35966573446372 0.27291898570743
|
||
1 0 0 2 1
|
||
0.78097211161377 0.60945662482697
|
||
0.46814978991361 0.30991052896299
|
||
1 0 0 2 1
|
||
0.08433029999932 1.27084805125266
|
||
0.03491866662395 0.59118963113149
|
||
2 1 1 4 1
|
||
2.87135159000081 -0.87321747392709
|
||
2.28093559668165 0.94054348226076
|
||
0.74355149074568 0.76023725835376
|
||
0.29806925026679 0.26955648551301
|
||
2 1 1 2 1
|
||
0.15259560550424 1.40168766194748
|
||
0.06832745466076 1.01058269664647
|
||
3 2 2 4 1
|
||
3.36788030634544 -0.05167260587218
|
||
1.75656478130190 0.28451625178874
|
||
0.65873501769308 0.66423293358170
|
||
0.23105939639702 0.65882532179388
|
||
3 2 2 2 1
|
||
0.07221622637410 0.69696674973301
|
||
0.02480109991976 0.19662414764575
|
||
#
|
||
Mo vDZP-GTH-q14 vDZP-PTB-GTH-q14 vDZP-UZH-q14 vDZP-PTB-UZH-q14 vDZP-q14 vDZP-PTB-q14
|
||
7
|
||
1 0 0 5 1
|
||
9.67375251286961 0.29363953979115
|
||
3.57228214673257 -1.85761487110836
|
||
1.53084975489364 1.22486412851556
|
||
0.63199683983881 0.66045610615251
|
||
0.28883932947259 0.29615335223903
|
||
1 0 0 2 1
|
||
0.77841799693620 0.60363241442915
|
||
0.53417265281335 0.30187130604015
|
||
1 0 0 2 1
|
||
0.08762652515148 1.31708778367169
|
||
0.03356268185884 0.58074317936252
|
||
2 1 1 4 1
|
||
3.09370767336553 -0.82663157747408
|
||
2.40364187335152 0.90067486079013
|
||
0.81824031490288 0.71182851769390
|
||
0.33620587998724 0.26948992931805
|
||
2 1 1 2 1
|
||
0.14193616200258 1.30312958917723
|
||
0.05114205787154 1.26288165576363
|
||
3 2 2 4 1
|
||
4.24870663770851 -0.05604742198312
|
||
2.04307670113320 0.26048207887917
|
||
0.81921959919475 0.64589177845706
|
||
0.30062328717601 0.68075817071301
|
||
3 2 2 2 1
|
||
0.09992493985919 0.93416755248897
|
||
0.03383758535234 0.22596285555592
|
||
#
|
||
Tc vDZP-GTH-q15 vDZP-PTB-GTH-q15 vDZP-UZH-q15 vDZP-PTB-UZH-q15 vDZP-q15 vDZP-PTB-q15
|
||
7
|
||
1 0 0 5 1
|
||
8.73448823153519 0.19182914156267
|
||
3.83589909506826 -2.10577511652423
|
||
3.46975174468470 1.51846664758605
|
||
0.96712451616488 0.73229268559988
|
||
0.42418260399305 0.27413963335353
|
||
1 0 0 2 1
|
||
1.00392452722883 0.60161333201991
|
||
0.54301311632525 0.29514500985930
|
||
1 0 0 2 1
|
||
0.08809423699338 1.30125653582761
|
||
0.03368277486031 0.53782365393398
|
||
2 1 1 4 1
|
||
3.40502398494387 -0.85498299673350
|
||
2.56426507400282 0.95931900957471
|
||
0.86358162517156 0.82884661520619
|
||
0.33741102999526 0.25514452607012
|
||
2 1 1 2 1
|
||
0.09179551766702 1.10146698778283
|
||
0.02987928277402 1.93711548462029
|
||
3 2 2 4 1
|
||
5.09773211075838 -0.05466767994065
|
||
2.18713833316195 0.26418241009227
|
||
0.97662447591317 0.62383100140671
|
||
0.39605193495866 0.66336165080726
|
||
3 2 2 2 1
|
||
0.14811004054181 1.02980235572100
|
||
0.05968869159526 0.26139356025834
|
||
#
|
||
Ru vDZP-GTH-q16 vDZP-PTB-GTH-q16 vDZP-UZH-q16 vDZP-PTB-UZH-q16 vDZP-q16 vDZP-PTB-q16
|
||
7
|
||
1 0 0 5 1
|
||
9.69650048143034 0.17636899594412
|
||
3.98649020767744 -1.98131183005159
|
||
3.50727055421684 1.41377078134131
|
||
1.04439863803745 0.65725409085250
|
||
0.44875191998693 0.25239337413815
|
||
1 0 0 2 1
|
||
1.06440304555683 0.56676164870850
|
||
0.62777998281916 0.30281158764011
|
||
1 0 0 2 1
|
||
0.10179318395279 1.33489381771574
|
||
0.03477641198216 0.60596716743439
|
||
2 1 1 4 1
|
||
3.76340429509214 -0.85944447104669
|
||
2.77087245796112 0.95552623177589
|
||
0.98857243100516 0.89394024527631
|
||
0.40859785445827 0.33456401818876
|
||
2 1 1 2 1
|
||
0.18768700429037 1.56674918523529
|
||
0.05150473962668 0.91352524128139
|
||
3 2 2 4 1
|
||
5.55003209032165 -0.05784676103848
|
||
2.44635581938185 0.25363847865258
|
||
1.07334202551574 0.58349087835445
|
||
0.42938940489029 0.58959213043987
|
||
3 2 2 2 1
|
||
0.16505264516680 1.11629629718284
|
||
0.06884489728870 0.26525710622331
|
||
#
|
||
Rh vDZP-GTH-q17 vDZP-PTB-GTH-q17 vDZP-UZH-q17 vDZP-PTB-UZH-q17 vDZP-q17 vDZP-PTB-q17
|
||
7
|
||
1 0 0 5 1
|
||
10.61227715996830 0.16850310245998
|
||
4.17571135756162 -1.84733883660643
|
||
3.54019826470641 1.31106735015494
|
||
1.05471245757350 0.69799386830301
|
||
0.46347694182681 0.18586553115802
|
||
1 0 0 2 1
|
||
1.12098788559612 0.63095370306726
|
||
0.50535444019671 0.26316593415755
|
||
1 0 0 2 1
|
||
0.10779905575112 0.89505830901478
|
||
0.03559370831610 0.45771413191511
|
||
2 1 1 4 1
|
||
3.91576276010694 -1.15544593145038
|
||
3.21494627268575 1.20303067206900
|
||
1.13839001431618 0.79207491642498
|
||
0.48390020651210 0.36195596999608
|
||
2 1 1 2 1
|
||
0.17380179070341 1.46777654571461
|
||
0.05895508377935 1.88869983397481
|
||
3 2 2 4 1
|
||
6.39682745880457 -0.04840930022491
|
||
2.90832476834207 0.26703553016171
|
||
1.36766612062141 0.69402058336551
|
||
0.57307457299760 0.79296189037396
|
||
3 2 2 2 1
|
||
0.21541798487179 1.16615184937692
|
||
0.07469447562003 0.26493753121633
|
||
#
|
||
Pd vDZP-GTH-q18 vDZP-PTB-GTH-q18 vDZP-UZH-q18 vDZP-PTB-UZH-q18 vDZP-q18 vDZP-PTB-q18
|
||
7
|
||
1 0 0 5 1
|
||
11.26004220523050 0.16409757705564
|
||
4.44755440793674 -1.86672250252735
|
||
3.79895042991320 1.35973686267111
|
||
1.12519123980090 0.56553004617781
|
||
0.45255602926000 0.18877288764321
|
||
1 0 0 2 1
|
||
1.15150596150734 0.94465262486835
|
||
0.75802288725444 0.20435104931318
|
||
1 0 0 2 1
|
||
0.11434110690842 0.95443721993976
|
||
0.04162207160516 0.47120858506515
|
||
2 1 1 4 1
|
||
4.28020233090925 -1.17737734053395
|
||
3.25839393793078 1.28873573870838
|
||
1.16545499028153 1.06068570291479
|
||
0.48822109938985 0.40995387072130
|
||
2 1 1 2 1
|
||
0.20127539480129 1.77571712096043
|
||
0.05705358425568 1.17393556109297
|
||
3 2 2 4 1
|
||
6.93933503903740 -0.04562614946586
|
||
3.00413061016028 0.31183941097614
|
||
1.36559004961465 0.71805555738026
|
||
0.57051882259155 0.70973934564284
|
||
3 2 2 2 1
|
||
0.23521130633529 0.76154463762621
|
||
0.09854861474328 0.25265080191696
|
||
#
|
||
Ag vDZP-GTH-q19 vDZP-PTB-GTH-q19 vDZP-UZH-q19 vDZP-PTB-UZH-q19 vDZP-q19 vDZP-PTB-q19
|
||
7
|
||
1 0 0 5 1
|
||
11.13738018575380 0.17011339408957
|
||
4.98968629393956 -1.88773545956666
|
||
4.47592019405193 1.43435681270576
|
||
1.20148634317478 0.86852861266859
|
||
0.51039266788550 0.19212260144310
|
||
1 0 0 2 1
|
||
1.16886529447267 0.98123966445693
|
||
0.70389250851789 0.30122144027631
|
||
1 0 0 2 1
|
||
0.10937417285488 1.05399397907229
|
||
0.03377658400264 0.41152198350819
|
||
2 1 1 4 1
|
||
4.55637268460979 -1.20293335593501
|
||
3.51316626133765 1.31329658885021
|
||
1.24479486398560 1.03631291022647
|
||
0.51204773855290 0.38329427044917
|
||
2 1 1 2 1
|
||
0.17641680012895 0.97370356012761
|
||
0.05237203283625 0.91291048748886
|
||
3 2 2 4 1
|
||
7.44645339176443 -0.04568584883564
|
||
3.25592797616383 0.33432121761223
|
||
1.45817738575535 0.75903714547399
|
||
0.59630571847878 0.72966874336847
|
||
3 2 2 2 1
|
||
0.22982551350926 1.45800445330810
|
||
0.09015196987088 0.26910101069650
|
||
#
|
||
Cd vDZP-GTH-q20 vDZP-PTB-GTH-q20 vDZP-UZH-q20 vDZP-PTB-UZH-q20 vDZP-q20 vDZP-PTB-q20
|
||
7
|
||
1 0 0 5 1
|
||
12.01724450480540 0.16933996625051
|
||
5.11421782555931 -1.89854344311818
|
||
4.44694011542972 1.45085379486522
|
||
1.21662834922767 0.93352398448325
|
||
0.53205212674715 0.19396846398445
|
||
1 0 0 2 1
|
||
1.05510598741113 1.27280825408294
|
||
0.60414832930649 0.22914263786907
|
||
1 0 0 2 1
|
||
0.14638339432580 0.69675421120105
|
||
0.04704647943946 0.35896090592862
|
||
2 1 1 4 1
|
||
4.75723324663366 -1.07691068748833
|
||
3.86737240805002 1.15177972970544
|
||
1.35882307713677 0.72143213782031
|
||
0.57709877934146 0.27879009725715
|
||
2 1 1 2 1
|
||
0.18236081583022 0.80498841998162
|
||
0.06241927598375 0.59819334598038
|
||
3 2 2 4 1
|
||
8.11002005904231 -0.02522241280673
|
||
3.45172676856943 0.21188529727955
|
||
1.58170828179463 0.44754235048682
|
||
0.67340797566372 0.41866816604031
|
||
3 2 2 2 1
|
||
0.27263446891220 1.11644884788553
|
||
0.11333986732187 0.17532713675150
|
||
#
|
||
In vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3
|
||
5
|
||
1 0 0 4 1
|
||
1.42475320483522 0.19521636956358
|
||
0.96777651827790 -0.39033591837345
|
||
0.18931658023632 0.33206651239327
|
||
0.06968298669269 0.48191220446694
|
||
1 0 0 2 1
|
||
0.26206402353892 0.05192877447641
|
||
0.06445877098554 0.80190631716924
|
||
2 1 1 4 1
|
||
1.81044902714695 0.06134492240344
|
||
1.04664349668178 -0.19315712982543
|
||
0.18498757809570 0.45839009660822
|
||
0.07186161982420 0.19415813093013
|
||
2 1 1 2 1
|
||
0.13809817085574 0.10463173386408
|
||
0.04124758088868 0.86849324491158
|
||
3 2 2 2 1
|
||
0.13824200513846 0.57339563706756
|
||
0.07977730044141 1.01621980615533
|
||
#
|
||
Sn vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4
|
||
5
|
||
1 0 0 4 1
|
||
2.40106207885046 0.14952719710328
|
||
1.15331611552832 -0.50278133236028
|
||
0.22691476438787 0.51524215919187
|
||
0.11003794849691 0.38362082945925
|
||
1 0 0 2 1
|
||
0.31722548721518 0.15735314538475
|
||
0.06105399717805 0.98240576232517
|
||
2 1 1 4 1
|
||
2.56689842548758 0.05505120086400
|
||
1.49926043598471 -0.16973876985844
|
||
0.22703474764525 0.49318321072512
|
||
0.09217949893447 0.32703378631326
|
||
2 1 1 2 1
|
||
0.17340734706624 0.22560687702120
|
||
0.04867454971076 2.06530046413178
|
||
3 2 2 2 1
|
||
0.24110238601728 1.10109030996696
|
||
0.11655133599817 1.47446573540032
|
||
#
|
||
Sb vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5
|
||
5
|
||
1 0 0 4 1
|
||
1.90129149643421 0.37239098671745
|
||
1.44947512029410 -0.58982166452783
|
||
0.25517966338832 0.23802052501169
|
||
0.15955730137510 0.28260207454587
|
||
1 0 0 2 1
|
||
0.35511412659106 0.12670179395118
|
||
0.06739314185934 1.04662080052824
|
||
2 1 1 4 1
|
||
2.37568985170905 0.05112258423850
|
||
1.34806277439836 -0.16107577928868
|
||
0.24374463681885 0.40576515273200
|
||
0.10716699000890 0.18648653297769
|
||
2 1 1 2 1
|
||
0.20541944872198 0.14029156970485
|
||
0.06291629134387 1.92693432850263
|
||
3 2 2 2 1
|
||
0.20528424887171 1.92344883142467
|
||
0.16119468511114 1.08407527677881
|
||
#
|
||
Te vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6
|
||
5
|
||
1 0 0 4 1
|
||
2.08351413068471 0.80228557837051
|
||
1.71450790160407 -1.14743200231690
|
||
0.24372185703899 0.70937279949778
|
||
0.13068137045010 0.12696508468297
|
||
1 0 0 2 1
|
||
0.31579440507890 0.19060037470760
|
||
0.08822133123985 0.83670422418475
|
||
2 1 1 4 1
|
||
2.48101281064376 0.07390169205076
|
||
1.39916920547657 -0.23878362766152
|
||
0.22994630823613 0.34045550086613
|
||
0.12743463829796 0.24795129980497
|
||
2 1 1 2 1
|
||
0.50381641943537 0.91967671609539
|
||
0.05680962337400 0.79757126454194
|
||
3 2 2 2 1
|
||
0.19201818297806 1.57139765565271
|
||
0.06443786485448 0.96977750919690
|
||
#
|
||
I vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7
|
||
5
|
||
1 0 0 4 1
|
||
2.46763775591826 0.27019103938286
|
||
1.69692816235658 -0.51485358190174
|
||
0.29883621532812 0.44603197452609
|
||
0.13919922703120 0.19399329143249
|
||
1 0 0 2 1
|
||
0.24143761279295 0.21406032541844
|
||
0.07820990642457 0.85332611366061
|
||
2 1 1 4 1
|
||
0.95441786604895 -0.26789044974814
|
||
0.66358985951919 0.29430719491964
|
||
0.23675013421207 0.24602197965254
|
||
0.13058473950737 0.13877337780575
|
||
2 1 1 2 1
|
||
0.22916824246265 0.06310584973216
|
||
0.06722088462944 2.03005652065806
|
||
3 2 2 2 1
|
||
0.32794162356537 0.15962688042706
|
||
0.22851454592179 1.06491073150809
|
||
#
|
||
Xe vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8
|
||
5
|
||
1 0 0 4 1
|
||
2.75509592482670 0.24989692702291
|
||
1.73831236699465 -0.53763166073228
|
||
0.35804665046733 0.48910173886153
|
||
0.14212460362501 0.26800603772730
|
||
1 0 0 2 1
|
||
0.27547885022076 0.19332270035025
|
||
0.10090705759761 0.88785927184152
|
||
2 1 1 4 1
|
||
1.11783971930001 -0.27636707942913
|
||
0.69126791007402 0.32317875600964
|
||
0.27926771306109 0.29835862877949
|
||
0.15595549885960 0.22688522936860
|
||
2 1 1 2 1
|
||
0.26535202698158 0.06733676589567
|
||
0.07589274431246 1.83024378138774
|
||
3 2 2 2 1
|
||
0.40278020851110 0.16137859615603
|
||
0.24363282692561 1.04374483574107
|
||
#
|
||
Cs vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9
|
||
6
|
||
1 0 0 4 1
|
||
2.17243332334312 0.09394489713645
|
||
1.21355942986731 -0.57487685188440
|
||
0.91307418103759 0.38029335066284
|
||
0.31388049817961 0.27553912587776
|
||
1 0 0 3 1
|
||
1.29443439025071 -0.24688200831498
|
||
1.08875626351396 0.35249353701830
|
||
0.14199020190619 1.01388442039574
|
||
1 0 0 2 1
|
||
0.11048681862939 0.14294819157470
|
||
0.02103622615519 0.28995517747406
|
||
2 1 1 4 1
|
||
1.29661206281324 -0.15820527038683
|
||
0.51158764950597 0.41148081311413
|
||
0.20155009232928 0.41426255828087
|
||
0.06533847807522 0.07230217582307
|
||
2 1 1 3 1
|
||
0.29967572233189 -0.09735552329440
|
||
0.06347084330549 0.07006429755797
|
||
0.02936375353157 0.66022157618674
|
||
3 2 2 2 1
|
||
0.28801315296364 1.13041770831029
|
||
0.09477615326285 0.95669754710698
|
||
#
|
||
Ba vDZP-GTH-q10 vDZP-PTB-GTH-q10 vDZP-UZH-q10 vDZP-PTB-UZH-q10 vDZP-q10 vDZP-PTB-q10
|
||
6
|
||
1 0 0 4 1
|
||
2.16522443957251 0.17212697266854
|
||
1.56360666301505 -0.41249852067833
|
||
0.46838866009412 0.40343379250073
|
||
0.18249063032947 0.15393591497681
|
||
1 0 0 3 1
|
||
0.96981188119938 0.33217393271779
|
||
0.43833580757056 -0.09359871281010
|
||
0.05141392751414 0.27582947581437
|
||
1 0 0 2 1
|
||
0.03842068546814 0.34824920663309
|
||
0.03482715662764 1.04922299327412
|
||
2 1 1 4 1
|
||
1.24686767725796 -0.09071335217622
|
||
0.61971910416621 0.18606534686066
|
||
0.31472219197007 0.05334591733781
|
||
0.21821487264063 0.12403888645625
|
||
2 1 1 3 1
|
||
0.88882323800378 -0.00926690173611
|
||
0.11233942495550 0.52002915373903
|
||
0.04891725154183 0.29475365405569
|
||
3 2 2 2 1
|
||
0.37636279837515 0.74074730006807
|
||
0.12267839109061 0.54408554784236
|
||
#
|
||
La vDZP-GTH-q11 vDZP-PTB-GTH-q11 vDZP-UZH-q11 vDZP-PTB-UZH-q11 vDZP-q11 vDZP-PTB-q11
|
||
7
|
||
1 0 0 4 1
|
||
2.96151881528895 0.34443659584899
|
||
2.11689888732538 -0.62462227609972
|
||
0.52115246496810 0.51512723767483
|
||
0.23006939858643 0.24621845800595
|
||
1 0 0 2 1
|
||
0.57954611926971 0.93770951541648
|
||
0.29050975293757 1.16436733135073
|
||
1 0 0 2 1
|
||
0.04891676258396 1.10599577692508
|
||
0.01860473748128 0.46496711185814
|
||
2 1 1 4 1
|
||
3.24524564320583 0.17676909445968
|
||
2.47089043541204 -0.33271364667560
|
||
0.54530385697300 0.52675751926323
|
||
0.21653796668909 0.33661076766143
|
||
2 1 1 2 1
|
||
0.03329936909886 1.04402267284473
|
||
0.00674572415619 0.06735390167864
|
||
3 2 2 4 1
|
||
1.50984881560618 -0.09162246345067
|
||
0.74300987543605 0.17919634442285
|
||
0.33987913504401 0.48542746758993
|
||
0.13751228653259 0.46316703197122
|
||
3 2 2 2 1
|
||
0.06043225224083 0.86661610869281
|
||
0.02144677108783 0.43687307238562
|
||
#
|
||
Ce vDZP-GTH-q12 vDZP-PTB-GTH-q12 vDZP-UZH-q12 vDZP-PTB-UZH-q12 vDZP-q12 vDZP-PTB-q12
|
||
9
|
||
1 0 0 4 1
|
||
2.33870826940000 0.13042319193000
|
||
1.32193805990000 -0.94540743539000
|
||
0.93665343051000 0.57866012997000
|
||
0.43317450783000 0.19922843248000
|
||
1 0 0 2 1
|
||
0.78716138519000 0.61399977932000
|
||
0.25614102871000 0.97494473290000
|
||
1 0 0 2 1
|
||
0.04286244037800 1.45004460390000
|
||
0.01952135270800 0.34746965573000
|
||
2 1 1 4 1
|
||
2.21977493380000 0.19603088989000
|
||
2.01891250710000 -0.32025752375000
|
||
0.59208736304000 0.40620759267000
|
||
0.27715890834000 0.24351774688000
|
||
2 1 1 1 1
|
||
0.15606258029000 1.00000000000000
|
||
3 2 2 3 1
|
||
1.08422138550000 -0.01435288034900
|
||
0.44854017505000 0.58846622273000
|
||
0.15196094511000 0.14755321786000
|
||
3 2 2 2 1
|
||
0.13954925920000 1.53934400790000
|
||
0.04087402578300 0.36900964488000
|
||
4 3 3 5 1
|
||
34.14539926200000 0.03217050940200
|
||
12.06542899800000 0.14007121521000
|
||
4.45011120560000 0.28422046329000
|
||
1.67640322960000 0.34240233416000
|
||
0.65208463631000 0.12381738303000
|
||
4 3 3 2 1
|
||
0.54519939730000 0.89984480505000
|
||
0.16190740048000 0.96684920740000
|
||
#
|
||
Pr vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB-q13
|
||
9
|
||
1 0 0 4 1
|
||
3.16898465180000 0.17163109833000
|
||
1.66789071680000 -0.99583823380000
|
||
0.81218612542000 0.27245845030000
|
||
0.60152924495000 0.15242165492000
|
||
1 0 0 2 1
|
||
0.90387535210000 0.65750424867000
|
||
0.30118917715000 0.54246743540000
|
||
1 0 0 2 1
|
||
0.06261565670500 0.95951157448000
|
||
0.02240554638200 0.28985082359000
|
||
2 1 1 4 1
|
||
2.48210813690000 0.20340061220000
|
||
2.25738199670000 -0.34095322639000
|
||
0.68556585041000 0.45313355506000
|
||
0.38714466910000 0.08785898375300
|
||
2 1 1 1 1
|
||
0.22038106400000 1.00000000000000
|
||
3 2 2 3 1
|
||
1.00253321580000 -0.01935112201600
|
||
0.75022354094000 0.59802933685000
|
||
0.22932905332000 0.13854490351000
|
||
3 2 2 2 1
|
||
0.20567375317000 0.68433658929000
|
||
0.04653182368400 0.19128774083000
|
||
4 3 3 5 1
|
||
40.23288193000000 0.03972769566700
|
||
14.43909690100000 0.18597356832000
|
||
5.66682423180000 0.36484675429000
|
||
2.43787325530000 0.39320298318000
|
||
1.04982739530000 0.15185236161000
|
||
4 3 3 2 1
|
||
1.15590460690000 0.64943344381000
|
||
0.36718486505000 0.73833521094000
|
||
#
|
||
Nd vDZP-GTH-q14 vDZP-PTB-GTH-q14 vDZP-UZH-q14 vDZP-PTB-UZH-q14 vDZP-q14 vDZP-PTB-q14
|
||
9
|
||
1 0 0 4 1
|
||
2.39944523110000 0.33005251961000
|
||
1.68288432430000 -1.08781200630000
|
||
0.98814172882000 0.22802643482000
|
||
0.20892020623000 0.19056875363000
|
||
1 0 0 2 1
|
||
1.12729879790000 0.72112013410000
|
||
0.48928449185000 0.80359330200000
|
||
1 0 0 2 1
|
||
0.02430384069800 0.50486238891000
|
||
0.01302960922700 0.61269624181000
|
||
2 1 1 4 1
|
||
2.32473534600000 0.17014791696000
|
||
2.05621914560000 -0.35517864681000
|
||
0.69782906294000 0.57219729171000
|
||
0.50919467939000 0.08576128492900
|
||
2 1 1 1 1
|
||
0.23546913951000 1.00000000000000
|
||
3 2 2 3 1
|
||
1.07457729890000 -0.01762018621700
|
||
0.47206210362000 0.70820315528000
|
||
0.20001586337000 0.16864766654000
|
||
3 2 2 2 1
|
||
0.14261726432000 0.52089059290000
|
||
0.05763192366300 0.18061005361000
|
||
4 3 3 5 1
|
||
46.84718594500000 0.03050242403700
|
||
17.01930428300000 0.15310458698000
|
||
6.79862125400000 0.31687680631000
|
||
2.88709156310000 0.40686652959000
|
||
1.10898220420000 0.16639626932000
|
||
4 3 3 2 1
|
||
1.26179473070000 0.58596675664000
|
||
0.38876400830000 0.61199823094000
|
||
#
|
||
Pm vDZP-GTH-q15 vDZP-PTB-GTH-q15 vDZP-UZH-q15 vDZP-PTB-UZH-q15 vDZP-q15 vDZP-PTB-q15
|
||
9
|
||
1 0 0 4 1
|
||
2.93042833890000 0.35717715422000
|
||
1.92749849360000 -1.17011915430000
|
||
0.77254891437000 0.23006833621000
|
||
0.16984309946000 0.18382815901000
|
||
1 0 0 2 1
|
||
1.06202111330000 0.22984322387000
|
||
0.44306165634000 0.64038534886000
|
||
1 0 0 2 1
|
||
0.04708034194100 0.56694520729000
|
||
0.02013107682900 0.95173018826000
|
||
2 1 1 4 1
|
||
2.52640955810000 0.18635062123000
|
||
2.18288237840000 -0.35938323404000
|
||
0.67834529941000 0.57393619220000
|
||
0.36842227341000 0.20324099471000
|
||
2 1 1 1 1
|
||
0.21745202643000 1.00000000000000
|
||
3 2 2 3 1
|
||
1.17593762490000 -0.01961503955300
|
||
0.43743803798000 0.68449554350000
|
||
0.21286751789000 0.13880279941000
|
||
3 2 2 2 1
|
||
0.11223743237000 0.34613829811000
|
||
0.02951340692200 0.26373925997000
|
||
4 3 3 5 1
|
||
49.70802267000000 0.03065685094600
|
||
17.96643803600000 0.15467589903000
|
||
7.10208058510000 0.33065482216000
|
||
2.90814250990000 0.44445096865000
|
||
1.21560631430000 0.27056890143000
|
||
4 3 3 2 1
|
||
0.87975604481000 0.56228042605000
|
||
0.35980559820000 0.72234081803000
|
||
#
|
||
Sm vDZP-GTH-q16 vDZP-PTB-GTH-q16 vDZP-UZH-q16 vDZP-PTB-UZH-q16 vDZP-q16 vDZP-PTB-q16
|
||
9
|
||
1 0 0 4 1
|
||
3.19846898600000 0.38870099316000
|
||
2.05463839570000 -1.29667242260000
|
||
0.82422222266000 0.22776680729000
|
||
0.16016847729000 0.17283307905000
|
||
1 0 0 2 1
|
||
0.94660988489000 0.28694846973000
|
||
0.42826340683000 0.67162063994000
|
||
1 0 0 2 1
|
||
0.05523692262500 0.59959512081000
|
||
0.02461741160700 0.91217910521000
|
||
2 1 1 4 1
|
||
2.51312407880000 0.19131016970000
|
||
2.23718890040000 -0.36139913837000
|
||
0.69782770455000 0.57566387177000
|
||
0.38056570145000 0.17549893329000
|
||
2 1 1 1 1
|
||
0.22562301428000 1.00000000000000
|
||
3 2 2 3 1
|
||
0.92653512511000 -0.01746365572800
|
||
0.51936289270000 0.58599759407000
|
||
0.22109803651000 0.16764874679000
|
||
3 2 2 2 1
|
||
0.15430482491000 0.31194563860000
|
||
0.05390011563200 0.23554680276000
|
||
4 3 3 5 1
|
||
50.12802207800000 0.03296778299400
|
||
18.16474252700000 0.15842286061000
|
||
7.18350271620000 0.32583914580000
|
||
2.96275410670000 0.42163720622000
|
||
1.23214097670000 0.25172080850000
|
||
4 3 3 2 1
|
||
0.93057739827000 0.53193975250000
|
||
0.37279789011000 0.76357516248000
|
||
#
|
||
Eu vDZP-GTH-q17 vDZP-PTB-GTH-q17 vDZP-UZH-q17 vDZP-PTB-UZH-q17 vDZP-q17 vDZP-PTB-q17
|
||
9
|
||
1 0 0 4 1
|
||
3.34505990570000 0.37597016675000
|
||
2.07557406200000 -1.40513177680000
|
||
0.94042698165000 0.23250560461000
|
||
0.18167465041000 0.19260813349000
|
||
1 0 0 2 1
|
||
1.05216633410000 0.32760603173000
|
||
0.44292626550000 0.64365988055000
|
||
1 0 0 2 1
|
||
0.06141409282400 0.58823078916000
|
||
0.03178417718400 0.93060951333000
|
||
2 1 1 4 1
|
||
2.49563400850000 0.19416454017000
|
||
2.29250671560000 -0.35674794310000
|
||
0.72059130792000 0.56742806498000
|
||
0.38614252682000 0.17026311834000
|
||
2 1 1 1 1
|
||
0.22937458805000 1.00000000000000
|
||
3 2 2 3 1
|
||
0.96494660921000 -0.01632707992800
|
||
0.49732776274000 0.71435560855000
|
||
0.21250337204000 0.16484802692000
|
||
3 2 2 2 1
|
||
0.15545285857000 0.31774982666000
|
||
0.05841943072200 0.21065628727000
|
||
4 3 3 5 1
|
||
51.09538412600000 0.03530594922200
|
||
18.47359632600000 0.16233513670000
|
||
7.34681589800000 0.32454359514000
|
||
3.05965373300000 0.40921509681000
|
||
1.27368865730000 0.26775595752000
|
||
4 3 3 2 1
|
||
0.88197183184000 0.50698616691000
|
||
0.38129255347000 0.85365765095000
|
||
#
|
||
Gd vDZP-GTH-q18 vDZP-PTB-GTH-q18 vDZP-UZH-q18 vDZP-PTB-UZH-q18 vDZP-q18 vDZP-PTB-q18
|
||
9
|
||
1 0 0 4 1
|
||
4.00001910430000 0.33348723416000
|
||
2.19573138950000 -1.48494202310000
|
||
0.96524115435000 0.24940190681000
|
||
0.16224818741000 0.18415002783000
|
||
1 0 0 2 1
|
||
1.09836770940000 0.33221994084000
|
||
0.43254827062000 0.52453041521000
|
||
1 0 0 2 1
|
||
0.06420940882600 0.60391215603000
|
||
0.03387062820500 0.92946853335000
|
||
2 1 1 4 1
|
||
2.42787311080000 0.19806767763000
|
||
2.31177982310000 -0.35798393193000
|
||
0.73970340991000 0.57800647237000
|
||
0.36672522184000 0.18977860839000
|
||
2 1 1 1 1
|
||
0.22782861457000 1.00000000000000
|
||
3 2 2 3 1
|
||
0.91766730388000 -0.01621999391900
|
||
0.52946179464000 0.68715206026000
|
||
0.22126640027000 0.19493359072000
|
||
3 2 2 2 1
|
||
0.15079118258000 0.31710911401000
|
||
0.05540693497500 0.21924464248000
|
||
4 3 3 5 1
|
||
52.70289185000000 0.03794409203600
|
||
18.96862935900000 0.17295048686000
|
||
7.48376163680000 0.33929663526000
|
||
3.12455114130000 0.40924409208000
|
||
1.29791725800000 0.26643251896000
|
||
4 3 3 2 1
|
||
0.88233678739000 0.51658546481000
|
||
0.38448457937000 0.87332889639000
|
||
#
|
||
Tb vDZP-GTH-q19 vDZP-PTB-GTH-q19 vDZP-UZH-q19 vDZP-PTB-UZH-q19 vDZP-q19 vDZP-PTB-q19
|
||
9
|
||
1 0 0 4 1
|
||
3.20138650520000 0.41189426737000
|
||
2.12678441570000 -1.50693595300000
|
||
0.99909749503000 0.25453505670000
|
||
0.15741744950000 0.11799077794000
|
||
1 0 0 2 1
|
||
1.02362705370000 0.34011076987000
|
||
0.43069780159000 0.45488890028000
|
||
1 0 0 2 1
|
||
0.06997489899000 0.69864329621000
|
||
0.03294099097500 0.74038600919000
|
||
2 1 1 4 1
|
||
2.07398957140000 -0.34359567373000
|
||
1.82847126860000 0.21536218534000
|
||
0.77572676902000 0.49067793548000
|
||
0.38409137145000 0.25608742635000
|
||
2 1 1 1 1
|
||
0.21791571092000 1.00000000000000
|
||
3 2 2 3 1
|
||
0.82517175820000 -0.01578227399900
|
||
0.60015408099000 0.51582418239000
|
||
0.23945754209000 0.21993027658000
|
||
3 2 2 2 1
|
||
0.17084029452000 0.33934451181000
|
||
0.06639329685300 0.17961758229000
|
||
4 3 3 5 1
|
||
56.58955896400000 0.03801438793500
|
||
20.15523019600000 0.17979384807000
|
||
7.82036055290000 0.36211159816000
|
||
3.17888288870000 0.43190963170000
|
||
1.28991831110000 0.25425567044000
|
||
4 3 3 2 1
|
||
0.94281835642000 0.52428332737000
|
||
0.37516816582000 0.77464190837000
|
||
#
|
||
Dy vDZP-GTH-q20 vDZP-PTB-GTH-q20 vDZP-UZH-q20 vDZP-PTB-UZH-q20 vDZP-q20 vDZP-PTB-q20
|
||
9
|
||
1 0 0 4 1
|
||
3.07763897230000 0.47400905998000
|
||
2.14451690320000 -1.57154338370000
|
||
1.03252486060000 0.25187264116000
|
||
0.14988485550000 0.11599759842000
|
||
1 0 0 2 1
|
||
1.18791849250000 0.37184131404000
|
||
0.43996446544000 0.43980183214000
|
||
1 0 0 2 1
|
||
0.04912267658700 0.66288936087000
|
||
0.02092795635300 0.75873320773000
|
||
2 1 1 4 1
|
||
2.28204976350000 -0.33536496558000
|
||
2.14998679410000 0.21298737795000
|
||
0.77851373963000 0.46980875290000
|
||
0.37521934267000 0.25103279117000
|
||
2 1 1 1 1
|
||
0.19993955442000 1.00000000000000
|
||
3 2 2 3 1
|
||
0.83265033401000 -0.01667295438400
|
||
0.58650564812000 0.57258552581000
|
||
0.24967987537000 0.22009189433000
|
||
3 2 2 2 1
|
||
0.18010507726000 0.34458238353000
|
||
0.06582597009900 0.19150260462000
|
||
4 3 3 5 1
|
||
57.86134245300000 0.03897287510700
|
||
20.63539382500000 0.18104524639000
|
||
8.00453536560000 0.35942466479000
|
||
3.22644955610000 0.42336034677000
|
||
1.29417517130000 0.25632664459000
|
||
4 3 3 2 1
|
||
0.88116557002000 0.49689480385000
|
||
0.33975442159000 0.78637909844000
|
||
#
|
||
Ho vDZP-GTH-q21 vDZP-PTB-GTH-q21 vDZP-UZH-q21 vDZP-PTB-UZH-q21 vDZP-q21 vDZP-PTB-q21
|
||
9
|
||
1 0 0 4 1
|
||
3.21585528760000 0.43591531252000
|
||
2.25463326400000 -1.40905791950000
|
||
0.92667846446000 0.23681295904000
|
||
0.19797869591000 0.11385953179000
|
||
1 0 0 2 1
|
||
1.07458468670000 0.34915970893000
|
||
0.43361307953000 0.29579910052000
|
||
1 0 0 2 1
|
||
0.05396634373200 0.57870669379000
|
||
0.02199163487100 0.80371336456000
|
||
2 1 1 4 1
|
||
2.27674054670000 -0.30991942462000
|
||
1.87568943410000 0.22243338525000
|
||
0.76935184508000 0.48361700903000
|
||
0.34246701503000 0.28262061093000
|
||
2 1 1 1 1
|
||
0.18955952108000 1.00000000000000
|
||
3 2 2 3 1
|
||
0.72308636599000 -0.01402293555900
|
||
0.63626720479000 0.51906061850000
|
||
0.23493178317000 0.24475528163000
|
||
3 2 2 2 1
|
||
0.17948595604000 0.33830353714000
|
||
0.07355782135100 0.17902178771000
|
||
4 3 3 5 1
|
||
60.83005375800000 0.03849057628900
|
||
21.58806593400000 0.18191061031000
|
||
8.25047941140000 0.36599238535000
|
||
3.27561948650000 0.41519599717000
|
||
1.28058176320000 0.22343297350000
|
||
4 3 3 2 1
|
||
1.06185877110000 0.56092980862000
|
||
0.37805336380000 0.86663447860000
|
||
#
|
||
Er vDZP-GTH-q22 vDZP-PTB-GTH-q22 vDZP-UZH-q22 vDZP-PTB-UZH-q22 vDZP-q22 vDZP-PTB-q22
|
||
9
|
||
1 0 0 4 1
|
||
3.30000819430000 0.44991244311000
|
||
2.26145618480000 -1.61692987430000
|
||
0.90114200876000 0.24366030559000
|
||
0.18512901720000 0.11606060753000
|
||
1 0 0 2 1
|
||
1.23483122210000 0.31075956047000
|
||
0.43510111410000 0.23329509247000
|
||
1 0 0 2 1
|
||
0.03964875957400 0.78382314559000
|
||
0.03667095125800 0.63520038350000
|
||
2 1 1 4 1
|
||
2.32764366790000 -0.30138478098000
|
||
1.85349288350000 0.22804162477000
|
||
0.77433880133000 0.45930788677000
|
||
0.36133227744000 0.28550770707000
|
||
2 1 1 1 1
|
||
0.18644851729000 1.00000000000000
|
||
3 2 2 3 1
|
||
0.90025331301000 -0.01725508479900
|
||
0.64509890662000 0.51958813200000
|
||
0.17116558621000 0.25155677131000
|
||
3 2 2 2 1
|
||
0.17720273728000 0.37544355179000
|
||
0.06320471763100 0.19440429807000
|
||
4 3 3 5 1
|
||
66.65027600300000 0.03851501028900
|
||
23.86287353200000 0.18521559367000
|
||
9.41326986780000 0.37123792692000
|
||
3.90370345590000 0.44213974925000
|
||
1.62821880050000 0.29704122502000
|
||
4 3 3 2 1
|
||
0.96418158841000 0.51526017964000
|
||
0.41737404054000 0.67987974824000
|
||
#
|
||
Tm vDZP-GTH-q23 vDZP-PTB-GTH-q23 vDZP-UZH-q23 vDZP-PTB-UZH-q23 vDZP-q23 vDZP-PTB-q23
|
||
9
|
||
1 0 0 4 1
|
||
3.52995196770000 0.44003000313000
|
||
2.37326475250000 -1.67614715060000
|
||
0.85973269378000 0.24401560537000
|
||
0.18899427271000 0.12618149018000
|
||
1 0 0 2 1
|
||
1.23771470000000 0.35352495220000
|
||
0.43788333056000 0.25713837625000
|
||
1 0 0 2 1
|
||
0.05660146773600 0.75159110295000
|
||
0.03445265843500 0.66543541299000
|
||
2 1 1 4 1
|
||
2.38941503860000 -0.29879897111000
|
||
1.85560005720000 0.23183918701000
|
||
0.80665788883000 0.46577279262000
|
||
0.36431735727000 0.30356272475000
|
||
2 1 1 1 1
|
||
0.18967969622000 1.00000000000000
|
||
3 2 2 3 1
|
||
0.84210408156000 -0.01682164143500
|
||
0.64269388942000 0.52527576112000
|
||
0.17420558842000 0.25494058909000
|
||
3 2 2 2 1
|
||
0.18537620534000 0.38613395267000
|
||
0.06699978746200 0.18596000119000
|
||
4 3 3 5 1
|
||
69.09863982000000 0.03978093060300
|
||
24.62239819100000 0.18915006104000
|
||
9.67058496410000 0.37748622137000
|
||
3.96767595840000 0.44713272983000
|
||
1.60269157390000 0.30538309036000
|
||
4 3 3 2 1
|
||
0.86298295525000 0.53920991053000
|
||
0.38713539910000 0.66033025316000
|
||
#
|
||
Yb vDZP-GTH-q24 vDZP-PTB-GTH-q24 vDZP-UZH-q24 vDZP-PTB-UZH-q24 vDZP-q24 vDZP-PTB-q24
|
||
9
|
||
1 0 0 4 1
|
||
4.12976650920000 0.31414103734000
|
||
2.36749066970000 -1.89676606700000
|
||
0.80665022026000 0.22577143216000
|
||
0.20227385008000 0.10988539866000
|
||
1 0 0 2 1
|
||
1.43842818910000 0.33435468094000
|
||
0.45855181128000 0.22326091906000
|
||
1 0 0 2 1
|
||
0.06010543671200 0.71957909349000
|
||
0.03548263270200 0.64341395549000
|
||
2 1 1 4 1
|
||
2.47165931430000 -0.29512519332000
|
||
1.86099366860000 0.23739957024000
|
||
0.82348541164000 0.45729260059000
|
||
0.36751090136000 0.35124266533000
|
||
2 1 1 1 1
|
||
0.17137331504000 1.00000000000000
|
||
3 2 2 3 1
|
||
0.80514347151000 -0.01758069508700
|
||
0.49818496545000 0.50734627089000
|
||
0.18318772548000 0.27057439096000
|
||
3 2 2 2 1
|
||
0.04869280077700 0.23063487892000
|
||
0.00206531387040 0.29786485737000
|
||
4 3 3 5 1
|
||
69.91846859800000 0.04134251496100
|
||
24.94795008800000 0.19255135085000
|
||
9.76546316200000 0.37677438060000
|
||
4.01115168160000 0.42959973401000
|
||
1.63598229570000 0.29306679321000
|
||
4 3 3 2 1
|
||
0.88539119885000 0.54662620860000
|
||
0.42739330834000 0.73386406646000
|
||
#
|
||
Lu vDZP-GTH-q25 vDZP-PTB-GTH-q25 vDZP-UZH-q25 vDZP-PTB-UZH-q25 vDZP-q25 vDZP-PTB-q25
|
||
9
|
||
1 0 0 4 1
|
||
3.99770291620000 0.45744168018000
|
||
2.70926198890000 -1.54013383560000
|
||
0.90262598006000 0.24551822923000
|
||
0.19709983436000 0.10348695822000
|
||
1 0 0 2 1
|
||
1.24981597600000 0.31254327822000
|
||
0.46548004801000 0.23449197377000
|
||
1 0 0 2 1
|
||
0.08096027441900 0.62470713752000
|
||
0.04748530233000 0.62452618808000
|
||
2 1 1 4 1
|
||
2.58146400980000 -0.29720840337000
|
||
1.97631190420000 0.25005587464000
|
||
0.83520709609000 0.45065984604000
|
||
0.35641388942000 0.30545914112000
|
||
2 1 1 1 1
|
||
0.15642176450000 1.00000000000000
|
||
3 2 2 3 1
|
||
0.91706262949000 -0.01733922838600
|
||
0.57277520315000 0.50361027373000
|
||
0.16819103334000 0.24844309076000
|
||
3 2 2 2 1
|
||
0.08683873722800 0.31149462760000
|
||
0.03890052941800 0.21744992663000
|
||
4 3 3 5 1
|
||
73.09546595200000 0.04216944412500
|
||
26.02371594600000 0.19591147940000
|
||
10.23061323700000 0.38032428371000
|
||
4.18225520020000 0.43722238823000
|
||
1.65637446950000 0.29799664853000
|
||
4 3 3 2 1
|
||
0.82684021373000 0.49303740626000
|
||
0.49764936538000 0.84288616292000
|
||
#
|
||
Hf vDZP-GTH-q12 vDZP-PTB-GTH-q12 vDZP-UZH-q12 vDZP-PTB-UZH-q12 vDZP-q12 vDZP-PTB-q12
|
||
7
|
||
1 0 0 4 1
|
||
5.74526391326522 0.27639850538005
|
||
3.89414255373533 -0.83989848946307
|
||
3.12102733585103 0.47424043095379
|
||
0.63549670208553 0.15877791880939
|
||
1 0 0 2 1
|
||
0.76484435102028 1.70746897790986
|
||
0.29033968511546 0.51913760220746
|
||
1 0 0 2 1
|
||
0.08209132517741 1.95891057176464
|
||
0.02550548105694 0.40853814134585
|
||
2 1 1 4 1
|
||
8.04734975615172 0.13437472787821
|
||
5.35315490533019 -0.30461287777592
|
||
0.98973130277607 0.60786256669188
|
||
0.37308495561890 0.43393493543319
|
||
2 1 1 2 1
|
||
0.04293078068818 1.37130667717365
|
||
0.01820454481813 0.80956300766775
|
||
3 2 2 4 1
|
||
3.43068625591040 -0.06778954964773
|
||
1.28463875659619 0.28306449407539
|
||
0.43371851757243 0.61950802396927
|
||
0.15029585121833 0.39071059120066
|
||
3 2 2 2 1
|
||
0.07250379749097 0.79471926925543
|
||
0.02706182127800 0.34228568908248
|
||
#
|
||
Ta vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB-q13
|
||
7
|
||
1 0 0 4 1
|
||
5.96380370765734 0.27936407305803
|
||
3.96111667779907 -0.85026080920577
|
||
3.08576663261786 0.47956884029387
|
||
0.66580870139536 0.19339418736722
|
||
1 0 0 2 1
|
||
0.80597231984188 1.68824684835804
|
||
0.26893053203350 0.37913366047932
|
||
1 0 0 2 1
|
||
0.08655342974312 2.59526352921979
|
||
0.02779115733534 0.53338309943748
|
||
2 1 1 4 1
|
||
8.18290420839394 0.13662520686910
|
||
5.41901072772955 -0.31709105015021
|
||
1.08089730536229 0.58746321056745
|
||
0.42710185896918 0.43598898125470
|
||
2 1 1 2 1
|
||
0.12366516652199 1.34811785761304
|
||
0.07463139146557 0.77982928676571
|
||
3 2 2 4 1
|
||
3.93878085795117 -0.05790076852868
|
||
1.36749913821919 0.22589454581276
|
||
0.62993594540544 0.37921903076241
|
||
0.27309240785972 0.50838193898210
|
||
3 2 2 2 1
|
||
0.09992568304084 0.81291131218652
|
||
0.03794385263462 0.33239958028769
|
||
#
|
||
W vDZP-GTH-q14 vDZP-PTB-GTH-q14 vDZP-UZH-q14 vDZP-PTB-UZH-q14 vDZP-q14 vDZP-PTB-q14
|
||
7
|
||
1 0 0 4 1
|
||
6.10612594709169 0.27702534081878
|
||
4.12770257021217 -0.84473032199855
|
||
3.27497081732984 0.48314224488284
|
||
0.73300447290106 0.15800659899698
|
||
1 0 0 2 1
|
||
0.84144406722837 1.64490988336330
|
||
0.27178021268392 0.40956882801719
|
||
1 0 0 2 1
|
||
0.10033181273647 1.86958981512116
|
||
0.02963273276056 0.52892993206215
|
||
2 1 1 4 1
|
||
8.28555352980038 0.15735421188907
|
||
5.61567818757921 -0.35285495260726
|
||
1.15857304681256 0.61242093488989
|
||
0.46761738031237 0.44672297843317
|
||
2 1 1 2 1
|
||
0.13727062765993 0.96487503988691
|
||
0.08229367870115 0.24658645590464
|
||
3 2 2 4 1
|
||
4.19212684700718 -0.05489921560109
|
||
1.44841356241523 0.21699789223141
|
||
0.62662782511441 0.43298241441083
|
||
0.24912467022499 0.42312382590235
|
||
3 2 2 2 1
|
||
0.09742139034328 1.09026629068790
|
||
0.03644705481378 0.47878905828081
|
||
#
|
||
Re vDZP-GTH-q15 vDZP-PTB-GTH-q15 vDZP-UZH-q15 vDZP-PTB-UZH-q15 vDZP-q15 vDZP-PTB-q15
|
||
7
|
||
1 0 0 4 1
|
||
6.48878200339561 0.25773621544478
|
||
4.21756845963194 -0.82287562007046
|
||
3.26287942822036 0.47906703283332
|
||
0.75478422283108 0.20314724089359
|
||
1 0 0 2 1
|
||
0.94108173461851 1.88176410312861
|
||
0.27271235573945 0.42934114177026
|
||
1 0 0 2 1
|
||
0.11112686014086 2.25532222640026
|
||
0.04000935513662 1.25953176837750
|
||
2 1 1 4 1
|
||
7.52049768168477 0.49692735984427
|
||
6.49825850618508 -0.67680919532838
|
||
1.21642739418647 0.57236468992675
|
||
0.49515843828891 0.39634049887198
|
||
2 1 1 2 1
|
||
0.13618644146995 4.16534154565347
|
||
0.08244135768759 0.90863927154306
|
||
3 2 2 4 1
|
||
4.42427609062115 -0.07541696461219
|
||
1.53752864387202 0.28974069276775
|
||
0.72085071043293 0.51167449948587
|
||
0.31237770341310 0.54302674680657
|
||
3 2 2 2 1
|
||
0.12272309571917 0.41913023472879
|
||
0.05034464546079 0.12483135709429
|
||
#
|
||
Os vDZP-GTH-q16 vDZP-PTB-GTH-q16 vDZP-UZH-q16 vDZP-PTB-UZH-q16 vDZP-q16 vDZP-PTB-q16
|
||
7
|
||
1 0 0 4 1
|
||
6.58930152103062 0.26232401489473
|
||
4.48341082640627 -0.82415154275868
|
||
3.59878474760008 0.48823688333840
|
||
0.83048287389238 0.14895928985014
|
||
1 0 0 2 1
|
||
0.97440198590051 1.70427640413529
|
||
0.33709988020752 0.41993936580751
|
||
1 0 0 2 1
|
||
0.11937147790104 1.19041617071212
|
||
0.04033465277357 0.41509840789099
|
||
2 1 1 4 1
|
||
8.01886850809541 0.36699198068376
|
||
6.51633308821277 -0.57251245998586
|
||
1.29866160499165 0.63439974450045
|
||
0.53704700806014 0.43729612370305
|
||
2 1 1 2 1
|
||
0.16342559532932 2.84686353070877
|
||
0.04675245701936 0.34946420702262
|
||
3 2 2 4 1
|
||
4.56202288689347 -0.07584539909918
|
||
1.70049817042018 0.26201241827437
|
||
0.78396350548096 0.48925305100869
|
||
0.33303441933857 0.48060705100261
|
||
3 2 2 2 1
|
||
0.12832031142062 1.94652775177620
|
||
0.05149469001027 0.29134173289003
|
||
#
|
||
Ir vDZP-GTH-q17 vDZP-PTB-GTH-q17 vDZP-UZH-q17 vDZP-PTB-UZH-q17 vDZP-q17 vDZP-PTB-q17
|
||
7
|
||
1 0 0 4 1
|
||
6.99069648086938 0.23856594129448
|
||
4.65762882662065 -0.82442574189955
|
||
3.82213324032349 0.50761335692682
|
||
0.88882562234527 0.11915738769546
|
||
1 0 0 2 1
|
||
1.02379377016244 1.45742728612680
|
||
0.30919931563528 0.28154351288553
|
||
1 0 0 2 1
|
||
0.12796747942605 1.17139136246654
|
||
0.04008856093303 0.52190156638556
|
||
2 1 1 4 1
|
||
8.68908818508205 0.24311932284141
|
||
6.57736655856483 -0.44454436060722
|
||
1.35641335436438 0.64565524859470
|
||
0.54492809362419 0.40270463043161
|
||
2 1 1 2 1
|
||
0.14079438174118 0.98320226978938
|
||
0.04885162691587 0.53570840216031
|
||
3 2 2 4 1
|
||
4.66517866468553 -0.08106028515923
|
||
1.80605042412078 0.27453180598858
|
||
0.78739462525121 0.50931296201054
|
||
0.32137398755428 0.42190734016249
|
||
3 2 2 2 1
|
||
0.12162529920021 1.54203214594935
|
||
0.04910569895729 0.21535595227882
|
||
#
|
||
Pt vDZP-GTH-q18 vDZP-PTB-GTH-q18 vDZP-UZH-q18 vDZP-PTB-UZH-q18 vDZP-q18 vDZP-PTB-q18
|
||
7
|
||
1 0 0 4 1
|
||
7.67941261588119 0.23087790869182
|
||
4.70908775958692 -0.86165478281420
|
||
3.64531351768757 0.54190455735273
|
||
0.95342095084098 0.47255312527695
|
||
1 0 0 2 1
|
||
1.02776977051872 1.54381633319250
|
||
0.89582716951995 0.27617532056831
|
||
1 0 0 2 1
|
||
0.13955529740954 1.21193397106255
|
||
0.04934052287004 0.54797173804473
|
||
2 1 1 4 1
|
||
8.28914453880136 0.71284803960709
|
||
7.31631114027094 -0.94041436767058
|
||
1.44910998034942 0.71030977667333
|
||
0.60924338805223 0.45691997994283
|
||
2 1 1 2 1
|
||
0.19368311974132 2.29250014433594
|
||
0.04416614440857 0.22421008938267
|
||
3 2 2 4 1
|
||
4.91033294987176 -0.07962514942177
|
||
1.93869142650574 0.26781313639441
|
||
0.86474756155712 0.49253575700623
|
||
0.35733228362954 0.41503650157015
|
||
3 2 2 2 1
|
||
0.13794633664354 2.00606003846707
|
||
0.05024282969501 0.26207560830127
|
||
#
|
||
Au vDZP-GTH-q19 vDZP-PTB-GTH-q19 vDZP-UZH-q19 vDZP-PTB-UZH-q19 vDZP-q19 vDZP-PTB-q19
|
||
7
|
||
1 0 0 4 1
|
||
8.48224732975403 0.22903700716588
|
||
5.00888737139091 -0.90740520908186
|
||
3.95346308043245 0.53272946304136
|
||
1.01667428075330 0.28871941214168
|
||
1 0 0 2 1
|
||
1.24453231770661 1.10276928438823
|
||
0.30988582532909 0.34391202206325
|
||
1 0 0 2 1
|
||
0.14759639748741 1.09936715340156
|
||
0.04771964678134 0.52267491917184
|
||
2 1 1 4 1
|
||
8.83155469051288 0.50947513802170
|
||
7.56628279434469 -0.72107477636037
|
||
1.50670040983191 0.69838806741241
|
||
0.61282269306964 0.40907409760568
|
||
2 1 1 2 1
|
||
0.17622196508193 2.73027327247244
|
||
0.06199401216936 1.12289511856164
|
||
3 2 2 4 1
|
||
5.14988837397943 -0.07694068436151
|
||
2.03828781775849 0.26614848883956
|
||
0.89801720686022 0.47991252119059
|
||
0.36263585849246 0.37747136846857
|
||
3 2 2 2 1
|
||
0.13845874056238 2.46211118097863
|
||
0.04671559126566 0.25073824897358
|
||
#
|
||
Hg vDZP-GTH-q20 vDZP-PTB-GTH-q20 vDZP-UZH-q20 vDZP-PTB-UZH-q20 vDZP-q20 vDZP-PTB-q20
|
||
7
|
||
1 0 0 4 1
|
||
9.56230022936654 0.18125077112859
|
||
5.07939553202002 -0.86935044398099
|
||
3.98285047147501 0.48637618126686
|
||
0.96112740089326 0.25898330515331
|
||
1 0 0 2 1
|
||
1.37780305999034 1.72210639436028
|
||
0.38144067117235 0.25045572670250
|
||
1 0 0 2 1
|
||
0.17235143439937 1.10033494167289
|
||
0.06394384069286 0.67782398034667
|
||
2 1 1 4 1
|
||
9.89310193249503 0.21806732095901
|
||
7.42381243966155 -0.42028076309939
|
||
1.60073860598398 0.66930565839640
|
||
0.65267709618342 0.38678192550182
|
||
2 1 1 2 1
|
||
0.18349808706594 2.46643366390129
|
||
0.06459285863785 1.56175963052175
|
||
3 2 2 4 1
|
||
5.31569244290237 -0.07857415290986
|
||
2.24555459847449 0.24355994518747
|
||
1.00194726639410 0.45115180048466
|
||
0.41390288647948 0.34592382741051
|
||
3 2 2 2 1
|
||
0.16721364256363 2.30077941280629
|
||
0.06709816168639 0.21068586376532
|
||
#
|
||
Tl vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3
|
||
5
|
||
1 0 0 4 1
|
||
1.50531304942800 0.31366263499522
|
||
0.92640663890584 -0.72274614509868
|
||
0.19547244187732 0.63424926512863
|
||
0.07919757153951 0.61644733853180
|
||
1 0 0 2 1
|
||
0.17942336704157 0.14478186822135
|
||
0.07206184621555 0.89005933768692
|
||
2 1 1 4 1
|
||
1.34044539089508 0.09097839530089
|
||
0.86660478509295 -0.25954380688750
|
||
0.21712344096658 0.36215955627690
|
||
0.09140867279870 0.36531570940830
|
||
2 1 1 2 1
|
||
0.59181727468396 0.01884804979372
|
||
0.04368249642536 1.41610394451844
|
||
3 2 2 2 1
|
||
0.11731483704821 0.60417824568872
|
||
0.05445903625004 0.88601382583276
|
||
#
|
||
Pb vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4
|
||
5
|
||
1 0 0 4 1
|
||
1.34175300424060 0.77557861089797
|
||
1.10549768954605 -1.20276530893468
|
||
0.21169900150679 0.72370567062165
|
||
0.12954785569091 0.25676126806581
|
||
1 0 0 2 1
|
||
0.54970603400906 0.13188638706674
|
||
0.06328484951761 1.51048598761501
|
||
2 1 1 4 1
|
||
1.41480398918653 0.15275010408036
|
||
1.02406921514473 -0.28887712543931
|
||
0.18602900578223 0.43721997283876
|
||
0.08279630098808 0.11852227375266
|
||
2 1 1 2 1
|
||
0.33108826957954 0.20176823986290
|
||
0.04648291616914 3.75048882022991
|
||
3 2 2 2 1
|
||
0.20049367199591 0.83502337229076
|
||
0.08826212303161 1.09540560499395
|
||
#
|
||
Bi vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5
|
||
5
|
||
1 0 0 4 1
|
||
1.59845235496009 0.09050538313500
|
||
1.02403193420120 -0.50555606492699
|
||
0.21169436187413 0.73371685659288
|
||
0.18831532522349 0.11202608194721
|
||
1 0 0 2 1
|
||
0.30242575223288 0.20951057355885
|
||
0.08499405206959 0.59724858940490
|
||
2 1 1 4 1
|
||
1.49470834605789 0.39595381064317
|
||
1.25436740987897 -0.56593184838731
|
||
0.20717531603253 0.63855902244031
|
||
0.07503952998793 0.14179787360372
|
||
2 1 1 2 1
|
||
0.19998513118126 0.11680662458728
|
||
0.06237321551959 3.08600711795465
|
||
3 2 2 2 1
|
||
0.12564296739384 1.00943899937621
|
||
0.09280945334908 0.73993427110054
|
||
#
|
||
Po vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6
|
||
5
|
||
1 0 0 4 1
|
||
1.89931541220888 0.39880209925750
|
||
1.33020568430947 -0.81981043896110
|
||
0.29544902990459 0.53026667062275
|
||
0.19945192242151 0.18343296426936
|
||
1 0 0 2 1
|
||
0.31502529952287 0.22451641180361
|
||
0.10498841122615 0.81876495880888
|
||
2 1 1 4 1
|
||
1.61190963878185 0.15549939589914
|
||
1.09986776311420 -0.39912221148899
|
||
0.20661789993471 0.54778301985863
|
||
0.12099013258280 0.20718032606165
|
||
2 1 1 2 1
|
||
0.47119770417431 0.77885406070291
|
||
0.06260353229710 1.06639792322562
|
||
3 2 2 2 1
|
||
0.16543394192754 0.96030026173057
|
||
0.06267404911583 0.78631822941379
|
||
#
|
||
At vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7
|
||
5
|
||
1 0 0 4 1
|
||
1.92414858074914 0.52585666115586
|
||
1.34668870512057 -1.06772062113143
|
||
0.35943911322600 0.63872377476208
|
||
0.18878211668035 0.50295381784023
|
||
1 0 0 2 1
|
||
0.43673304614334 0.08692638955382
|
||
0.08666020265079 0.94350326257150
|
||
2 1 1 4 1
|
||
2.08254435370062 0.06257467662430
|
||
1.16029571262260 -0.25845527622364
|
||
0.35056346351829 0.45825780930301
|
||
0.16022069511223 0.51568327294871
|
||
2 1 1 2 1
|
||
0.19131469438111 0.10470403733554
|
||
0.06924093485824 0.92928411824138
|
||
3 2 2 2 1
|
||
0.28619549090604 0.17410979376391
|
||
0.16875802583314 1.04897836888767
|
||
#
|
||
Rn vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8
|
||
5
|
||
1 0 0 4 1
|
||
1.97401978255487 0.65875850313258
|
||
1.47835650062080 -1.20401293638925
|
||
0.33829271959307 0.97677234338510
|
||
0.13805066199862 0.21524723337105
|
||
1 0 0 2 1
|
||
0.23923852240862 0.07855697441265
|
||
0.11515673444024 1.15223879817998
|
||
2 1 1 4 1
|
||
1.86604611265494 0.25537876765073
|
||
1.57233484081815 -0.37768125006842
|
||
0.31771624709567 0.53147580674879
|
||
0.14123987398526 0.28507231855736
|
||
2 1 1 2 1
|
||
0.20035395127604 0.10179947033569
|
||
0.07719005793582 0.88190720855429
|
||
3 2 2 2 1
|
||
0.33306555801957 0.24571888790948
|
||
0.21410862647938 1.21989720124417
|
||
#
|
||
|
||
# ---- PTB vDZP auxiliary basis for UZH GTH potentials ----
|
||
H vDZP-AUX-GTH-q1 vDZP-AUX-PTB-GTH-q1 vDZP-AUX-UZH-q1 vDZP-AUX-PTB-UZH-q1 vDZP-AUX-q1 vDZP-AUX-PTB-q1
|
||
5
|
||
1 0 0 1 1
|
||
2.58763215999781 1.00000000000000
|
||
1 0 0 1 1
|
||
0.44418517897138 1.00000000000000
|
||
1 0 0 1 1
|
||
0.22145460210475 1.00000000000000
|
||
2 1 1 1 1
|
||
1.32370925037081 1.00000000000000
|
||
2 1 1 1 1
|
||
0.64094080508177 1.00000000000000
|
||
#
|
||
He vDZP-AUX-GTH-q2 vDZP-AUX-PTB-GTH-q2 vDZP-AUX-UZH-q2 vDZP-AUX-PTB-UZH-q2 vDZP-AUX-q2 vDZP-AUX-PTB-q2
|
||
5
|
||
1 0 0 1 1
|
||
12.20842481193870 0.12046090000000
|
||
1 0 0 1 1
|
||
2.40459290896864 0.05924850000000
|
||
1 0 0 1 1
|
||
0.70825072472972 0.00512720000000
|
||
2 1 1 1 1
|
||
2.36042449288467 1.00000000000000
|
||
2 1 1 1 1
|
||
0.61112870168021 1.00000000000000
|
||
#
|
||
Li vDZP-AUX-GTH-q3 vDZP-AUX-PTB-GTH-q3 vDZP-AUX-UZH-q3 vDZP-AUX-PTB-UZH-q3 vDZP-AUX-q3 vDZP-AUX-PTB-q3
|
||
10
|
||
1 0 0 1 1
|
||
46.97759060251800 1.00000000000000
|
||
1 0 0 1 1
|
||
9.55222114861910 1.00000000000000
|
||
1 0 0 1 1
|
||
2.75936225353081 1.00000000000000
|
||
1 0 0 1 1
|
||
0.11002379266295 1.00000000000000
|
||
1 0 0 1 1
|
||
0.04617080293662 1.00000000000000
|
||
2 1 1 1 1
|
||
2.04564231937789 1.00000000000000
|
||
2 1 1 1 1
|
||
0.43760045207133 1.00000000000000
|
||
2 1 1 1 1
|
||
0.14780763982791 1.00000000000000
|
||
3 2 2 1 1
|
||
0.21023075065127 1.00000000000000
|
||
4 3 3 1 1
|
||
0.24726883559043 1.00000000000000
|
||
#
|
||
Be vDZP-AUX-GTH-q4 vDZP-AUX-PTB-GTH-q4 vDZP-AUX-UZH-q4 vDZP-AUX-PTB-UZH-q4 vDZP-AUX-q4 vDZP-AUX-PTB-q4
|
||
10
|
||
1 0 0 1 1
|
||
97.97800850951749 1.25469412000000
|
||
1 0 0 1 1
|
||
20.06618132031040 1.12042389000000
|
||
1 0 0 1 1
|
||
5.92008480152038 0.21171185100000
|
||
1 0 0 1 1
|
||
0.26793924148258 -0.08387090120000
|
||
1 0 0 1 1
|
||
0.09055085033374 0.10149228500000
|
||
2 1 1 1 1
|
||
3.31680139086155 -0.03355593070000
|
||
2 1 1 1 1
|
||
0.37129636876516 -0.03355593070000
|
||
2 1 1 1 1
|
||
0.11010179550441 0.01077840090000
|
||
3 2 2 1 1
|
||
0.50298752987506 -0.00415890587000
|
||
4 3 3 1 1
|
||
0.57823016296138 -0.00415890587000
|
||
#
|
||
B vDZP-AUX-GTH-q3 vDZP-AUX-PTB-GTH-q3 vDZP-AUX-UZH-q3 vDZP-AUX-PTB-UZH-q3 vDZP-AUX-q3 vDZP-AUX-PTB-q3
|
||
9
|
||
1 0 0 1 1
|
||
2.19669537344424 1.00000000000000
|
||
1 0 0 1 1
|
||
0.53679801580325 1.00000000000000
|
||
1 0 0 1 1
|
||
0.24715831540034 1.00000000000000
|
||
1 0 0 1 1
|
||
0.10090144084123 1.00000000000000
|
||
2 1 1 1 1
|
||
2.23026298140494 1.00000000000000
|
||
2 1 1 1 1
|
||
0.48224593078408 1.00000000000000
|
||
3 2 2 1 1
|
||
0.95705677525159 1.00000000000000
|
||
3 2 2 1 1
|
||
0.22880855905497 1.00000000000000
|
||
4 3 3 1 1
|
||
0.86915620190657 1.00000000000000
|
||
#
|
||
C vDZP-AUX-GTH-q4 vDZP-AUX-PTB-GTH-q4 vDZP-AUX-UZH-q4 vDZP-AUX-PTB-UZH-q4 vDZP-AUX-q4 vDZP-AUX-PTB-q4
|
||
9
|
||
1 0 0 1 1
|
||
4.75561826396034 1.00000000000000
|
||
1 0 0 1 1
|
||
0.96562358502346 1.00000000000000
|
||
1 0 0 1 1
|
||
0.72346830635105 1.00000000000000
|
||
1 0 0 1 1
|
||
0.20760384303122 1.00000000000000
|
||
2 1 1 1 1
|
||
2.26675017463475 1.00000000000000
|
||
2 1 1 1 1
|
||
0.32230602079011 1.00000000000000
|
||
3 2 2 1 1
|
||
1.42539650714096 1.00000000000000
|
||
3 2 2 1 1
|
||
0.31021933934848 1.00000000000000
|
||
4 3 3 1 1
|
||
1.33091981995003 1.00000000000000
|
||
#
|
||
N vDZP-AUX-GTH-q5 vDZP-AUX-PTB-GTH-q5 vDZP-AUX-UZH-q5 vDZP-AUX-PTB-UZH-q5 vDZP-AUX-q5 vDZP-AUX-PTB-q5
|
||
9
|
||
1 0 0 1 1
|
||
8.70243077204809 1.00000000000000
|
||
1 0 0 1 1
|
||
1.18580018243494 1.00000000000000
|
||
1 0 0 1 1
|
||
0.67636221508017 1.00000000000000
|
||
1 0 0 1 1
|
||
0.25940069299221 1.00000000000000
|
||
2 1 1 1 1
|
||
3.66533362569003 1.00000000000000
|
||
2 1 1 1 1
|
||
0.38701862828745 1.00000000000000
|
||
3 2 2 1 1
|
||
2.31446779907765 1.00000000000000
|
||
3 2 2 1 1
|
||
0.45507934618620 1.00000000000000
|
||
4 3 3 1 1
|
||
1.44873552130314 1.00000000000000
|
||
#
|
||
O vDZP-AUX-GTH-q6 vDZP-AUX-PTB-GTH-q6 vDZP-AUX-UZH-q6 vDZP-AUX-PTB-UZH-q6 vDZP-AUX-q6 vDZP-AUX-PTB-q6
|
||
9
|
||
1 0 0 1 1
|
||
13.09188066203340 1.00000000000000
|
||
1 0 0 1 1
|
||
1.75395024103174 1.00000000000000
|
||
1 0 0 1 1
|
||
0.78722620718637 1.00000000000000
|
||
1 0 0 1 1
|
||
0.28771198774158 1.00000000000000
|
||
2 1 1 1 1
|
||
3.65063284061174 1.00000000000000
|
||
2 1 1 1 1
|
||
0.37332273244055 1.00000000000000
|
||
3 2 2 1 1
|
||
4.33743611773724 1.00000000000000
|
||
3 2 2 1 1
|
||
0.78376832774796 1.00000000000000
|
||
4 3 3 1 1
|
||
1.33221163708785 1.00000000000000
|
||
#
|
||
F vDZP-AUX-GTH-q7 vDZP-AUX-PTB-GTH-q7 vDZP-AUX-UZH-q7 vDZP-AUX-PTB-UZH-q7 vDZP-AUX-q7 vDZP-AUX-PTB-q7
|
||
9
|
||
1 0 0 1 1
|
||
18.47345996567590 1.00000000000000
|
||
1 0 0 1 1
|
||
2.34841746381784 1.00000000000000
|
||
1 0 0 1 1
|
||
0.94700151510375 1.00000000000000
|
||
1 0 0 1 1
|
||
0.35194674403239 1.00000000000000
|
||
2 1 1 1 1
|
||
4.11802460577144 1.00000000000000
|
||
2 1 1 1 1
|
||
0.68214809042388 1.00000000000000
|
||
3 2 2 1 1
|
||
6.50969858105996 1.00000000000000
|
||
3 2 2 1 1
|
||
1.51233139001892 1.00000000000000
|
||
4 3 3 1 1
|
||
1.22941383732902 1.00000000000000
|
||
#
|
||
Ne vDZP-AUX-GTH-q8 vDZP-AUX-PTB-GTH-q8 vDZP-AUX-UZH-q8 vDZP-AUX-PTB-UZH-q8 vDZP-AUX-q8 vDZP-AUX-PTB-q8
|
||
9
|
||
1 0 0 1 1
|
||
28.57401769431160 1.00000000000000
|
||
1 0 0 1 1
|
||
3.02672333280987 1.00000000000000
|
||
1 0 0 1 1
|
||
1.16630716570044 1.00000000000000
|
||
1 0 0 1 1
|
||
0.44561910268534 1.00000000000000
|
||
2 1 1 1 1
|
||
4.67565479804022 1.00000000000000
|
||
2 1 1 1 1
|
||
0.52198516978152 1.00000000000000
|
||
3 2 2 1 1
|
||
6.22543297413166 1.00000000000000
|
||
3 2 2 1 1
|
||
1.31652995233477 1.00000000000000
|
||
4 3 3 1 1
|
||
1.85157979874978 1.00000000000000
|
||
#
|
||
Na vDZP-AUX-GTH-q9 vDZP-AUX-PTB-GTH-q9 vDZP-AUX-UZH-q9 vDZP-AUX-PTB-UZH-q9 vDZP-AUX-q9 vDZP-AUX-PTB-q9
|
||
11
|
||
1 0 0 1 1
|
||
32.13976124484110 1.00000000000000
|
||
1 0 0 1 1
|
||
4.62472071692686 1.00000000000000
|
||
1 0 0 1 1
|
||
2.41126360292320 1.00000000000000
|
||
1 0 0 1 1
|
||
1.11730681358157 1.00000000000000
|
||
1 0 0 1 1
|
||
0.17562546029207 1.00000000000000
|
||
1 0 0 1 1
|
||
0.06688457861071 1.00000000000000
|
||
2 1 1 1 1
|
||
3.92876579324768 1.00000000000000
|
||
2 1 1 1 1
|
||
0.71911133277535 1.00000000000000
|
||
2 1 1 1 1
|
||
0.08888739350112 1.00000000000000
|
||
3 2 2 1 1
|
||
0.09890795805935 1.00000000000000
|
||
4 3 3 1 1
|
||
0.50300165468959 1.00000000000000
|
||
#
|
||
Mg vDZP-AUX-GTH-q10 vDZP-AUX-PTB-GTH-q10 vDZP-AUX-UZH-q10 vDZP-AUX-PTB-UZH-q10 vDZP-AUX-q10 vDZP-AUX-PTB-q10
|
||
12
|
||
1 0 0 1 1
|
||
40.44201548257920 1.00000000000000
|
||
1 0 0 1 1
|
||
7.64559489965376 1.00000000000000
|
||
1 0 0 1 1
|
||
4.57639629587145 1.00000000000000
|
||
1 0 0 1 1
|
||
1.98162869326216 1.00000000000000
|
||
1 0 0 1 1
|
||
0.17052989712062 1.00000000000000
|
||
1 0 0 1 1
|
||
0.07093675763650 1.00000000000000
|
||
2 1 1 1 1
|
||
2.42520282834780 1.00000000000000
|
||
2 1 1 1 1
|
||
0.77802813701430 1.00000000000000
|
||
2 1 1 1 1
|
||
0.21265950892324 1.00000000000000
|
||
3 2 2 1 1
|
||
0.57296571534278 1.00000000000000
|
||
3 2 2 1 1
|
||
0.26183827474429 1.00000000000000
|
||
4 3 3 1 1
|
||
0.28714940531237 1.00000000000000
|
||
#
|
||
Al vDZP-AUX-GTH-q3 vDZP-AUX-PTB-GTH-q3 vDZP-AUX-UZH-q3 vDZP-AUX-PTB-UZH-q3 vDZP-AUX-q3 vDZP-AUX-PTB-q3
|
||
9
|
||
1 0 0 1 1
|
||
1.44168018975524 -0.17087020000000
|
||
1 0 0 1 1
|
||
1.21032094995458 0.16415530000000
|
||
1 0 0 1 1
|
||
0.25912916876090 0.41499410000000
|
||
1 0 0 1 1
|
||
0.08545450027934 0.02076750000000
|
||
2 1 1 1 1
|
||
0.20561510262468 0.01818750000000
|
||
2 1 1 1 1
|
||
0.12157385541646 0.00283600000000
|
||
3 2 2 1 1
|
||
0.38174798835801 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.13516766452929 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.42255615437323 1.00000000000000
|
||
#
|
||
Si vDZP-AUX-GTH-q4 vDZP-AUX-PTB-GTH-q4 vDZP-AUX-UZH-q4 vDZP-AUX-PTB-UZH-q4 vDZP-AUX-q4 vDZP-AUX-PTB-q4
|
||
9
|
||
1 0 0 1 1
|
||
1.75285596680746 -0.17087020000000
|
||
1 0 0 1 1
|
||
1.51016113161712 0.16415530000000
|
||
1 0 0 1 1
|
||
0.32570464083392 0.41499410000000
|
||
1 0 0 1 1
|
||
0.10992406529960 0.02076750000000
|
||
2 1 1 1 1
|
||
0.17208155478768 0.00283600000000
|
||
2 1 1 1 1
|
||
0.25866438907427 0.01818750000000
|
||
3 2 2 1 1
|
||
0.48210109226440 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.21678302231807 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.54117551263374 1.00000000000000
|
||
#
|
||
P vDZP-AUX-GTH-q5 vDZP-AUX-PTB-GTH-q5 vDZP-AUX-UZH-q5 vDZP-AUX-PTB-UZH-q5 vDZP-AUX-q5 vDZP-AUX-PTB-q5
|
||
9
|
||
1 0 0 1 1
|
||
2.89839585800816 -0.17087020000000
|
||
1 0 0 1 1
|
||
1.73473113511243 0.16415530000000
|
||
1 0 0 1 1
|
||
0.39779041928658 0.41499410000000
|
||
1 0 0 1 1
|
||
0.13012119037292 0.02076750000000
|
||
2 1 1 1 1
|
||
2.15086607420885 0.00283600000000
|
||
2 1 1 1 1
|
||
0.28615255216288 0.01818750000000
|
||
3 2 2 1 1
|
||
0.53808063506952 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.19138463302393 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.66536559732904 1.00000000000000
|
||
#
|
||
S vDZP-AUX-GTH-q6 vDZP-AUX-PTB-GTH-q6 vDZP-AUX-UZH-q6 vDZP-AUX-PTB-UZH-q6 vDZP-AUX-q6 vDZP-AUX-PTB-q6
|
||
9
|
||
1 0 0 1 1
|
||
8.79984969561240 -0.17087020000000
|
||
1 0 0 1 1
|
||
1.95326929427197 0.16415530000000
|
||
1 0 0 1 1
|
||
0.50845143360499 0.41499410000000
|
||
1 0 0 1 1
|
||
0.17040955634999 0.02076750000000
|
||
2 1 1 1 1
|
||
1.20943198796987 0.00283600000000
|
||
2 1 1 1 1
|
||
0.33737335220964 0.01818750000000
|
||
3 2 2 1 1
|
||
0.97838590569206 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.31931485894977 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.69016063364753 1.00000000000000
|
||
#
|
||
Cl vDZP-AUX-GTH-q7 vDZP-AUX-PTB-GTH-q7 vDZP-AUX-UZH-q7 vDZP-AUX-PTB-UZH-q7 vDZP-AUX-q7 vDZP-AUX-PTB-q7
|
||
9
|
||
1 0 0 1 1
|
||
4.96553370638879 -0.17087020000000
|
||
1 0 0 1 1
|
||
3.04854346758020 0.16415530000000
|
||
1 0 0 1 1
|
||
0.62134543323280 0.41499410000000
|
||
1 0 0 1 1
|
||
0.22972291756609 0.02076750000000
|
||
2 1 1 1 1
|
||
1.19214026809619 0.00283600000000
|
||
2 1 1 1 1
|
||
0.47376425452461 0.01818750000000
|
||
3 2 2 1 1
|
||
1.11790748679272 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.34751277178931 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.75422543375396 1.00000000000000
|
||
#
|
||
Ar vDZP-AUX-GTH-q8 vDZP-AUX-PTB-GTH-q8 vDZP-AUX-UZH-q8 vDZP-AUX-PTB-UZH-q8 vDZP-AUX-q8 vDZP-AUX-PTB-q8
|
||
9
|
||
1 0 0 1 1
|
||
5.34477824927003 -0.17087020000000
|
||
1 0 0 1 1
|
||
3.69808993888062 0.16415530000000
|
||
1 0 0 1 1
|
||
0.82325658621886 0.41499410000000
|
||
1 0 0 1 1
|
||
0.33094184700006 0.02076750000000
|
||
2 1 1 1 1
|
||
0.92910648194536 0.00283600000000
|
||
2 1 1 1 1
|
||
0.25502876190754 0.01818750000000
|
||
3 2 2 1 1
|
||
1.27604813021985 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.37205864515017 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.78015862045926 1.00000000000000
|
||
#
|
||
K vDZP-AUX-GTH-q9 vDZP-AUX-PTB-GTH-q9 vDZP-AUX-UZH-q9 vDZP-AUX-PTB-UZH-q9 vDZP-AUX-q9 vDZP-AUX-PTB-q9
|
||
11
|
||
1 0 0 1 1
|
||
13.42966064051830 1.00000000000000
|
||
1 0 0 1 1
|
||
6.90501739981524 1.00000000000000
|
||
1 0 0 1 1
|
||
3.05278015085674 1.00000000000000
|
||
1 0 0 1 1
|
||
1.07888104124449 1.00000000000000
|
||
1 0 0 1 1
|
||
0.47239417919225 1.00000000000000
|
||
1 0 0 1 1
|
||
0.05648650193665 1.00000000000000
|
||
2 1 1 1 1
|
||
1.15069515257005 1.00000000000000
|
||
2 1 1 1 1
|
||
0.44962172710438 1.00000000000000
|
||
2 1 1 1 1
|
||
0.07288460757424 1.00000000000000
|
||
3 2 2 1 1
|
||
0.09092855513034 1.00000000000000
|
||
4 3 3 1 1
|
||
0.94931660797322 1.00000000000000
|
||
#
|
||
Ca vDZP-AUX-GTH-q10 vDZP-AUX-PTB-GTH-q10 vDZP-AUX-UZH-q10 vDZP-AUX-PTB-UZH-q10 vDZP-AUX-q10 vDZP-AUX-PTB-q10
|
||
11
|
||
1 0 0 1 1
|
||
10.31100216902990 1.00000000000000
|
||
1 0 0 1 1
|
||
3.78058885588809 1.00000000000000
|
||
1 0 0 1 1
|
||
1.27106305507056 1.00000000000000
|
||
1 0 0 1 1
|
||
0.53321456747430 1.00000000000000
|
||
1 0 0 1 1
|
||
0.09523742985254 1.00000000000000
|
||
2 1 1 1 1
|
||
1.25305208012304 1.00000000000000
|
||
2 1 1 1 1
|
||
0.64242181851285 1.00000000000000
|
||
2 1 1 1 1
|
||
0.12471956521799 1.00000000000000
|
||
3 2 2 1 1
|
||
0.57305890272131 1.00000000000000
|
||
3 2 2 1 1
|
||
0.24772956474292 1.00000000000000
|
||
4 3 3 1 1
|
||
0.23275174081779 1.00000000000000
|
||
#
|
||
Sc vDZP-AUX-GTH-q11 vDZP-AUX-PTB-GTH-q11 vDZP-AUX-UZH-q11 vDZP-AUX-PTB-UZH-q11 vDZP-AUX-q11 vDZP-AUX-PTB-q11
|
||
14
|
||
1 0 0 1 1
|
||
18.78391451583960 1.00000000000000
|
||
1 0 0 1 1
|
||
10.13512048987460 1.00000000000000
|
||
1 0 0 1 1
|
||
7.96218181851953 1.00000000000000
|
||
1 0 0 1 1
|
||
1.27857417068206 1.00000000000000
|
||
1 0 0 1 1
|
||
0.26156025243032 1.00000000000000
|
||
1 0 0 1 1
|
||
0.06053107287005 1.00000000000000
|
||
2 1 1 1 1
|
||
1.36668809063904 1.00000000000000
|
||
2 1 1 1 1
|
||
0.52282016443027 1.00000000000000
|
||
2 1 1 1 1
|
||
0.29085508012480 1.00000000000000
|
||
3 2 2 1 1
|
||
1.38582269331986 1.00000000000000
|
||
3 2 2 1 1
|
||
0.19254502428530 1.00000000000000
|
||
4 3 3 1 1
|
||
2.69876069000621 1.00000000000000
|
||
4 3 3 1 1
|
||
0.15781720180937 1.00000000000000
|
||
5 4 4 1 1
|
||
1.20394200855426 1.00000000000000
|
||
#
|
||
Ti vDZP-AUX-GTH-q12 vDZP-AUX-PTB-GTH-q12 vDZP-AUX-UZH-q12 vDZP-AUX-PTB-UZH-q12 vDZP-AUX-q12 vDZP-AUX-PTB-q12
|
||
14
|
||
1 0 0 1 1
|
||
13.99142569515290 1.00000000000000
|
||
1 0 0 1 1
|
||
10.94067053862730 1.00000000000000
|
||
1 0 0 1 1
|
||
7.84681781318056 1.00000000000000
|
||
1 0 0 1 1
|
||
1.68918951281582 1.00000000000000
|
||
1 0 0 1 1
|
||
0.66511946056686 1.00000000000000
|
||
1 0 0 1 1
|
||
0.13014318455331 1.00000000000000
|
||
2 1 1 1 1
|
||
1.50577570511247 1.00000000000000
|
||
2 1 1 1 1
|
||
0.68626771585730 1.00000000000000
|
||
2 1 1 1 1
|
||
0.20309697331421 1.00000000000000
|
||
3 2 2 1 1
|
||
2.36752677639140 1.00000000000000
|
||
3 2 2 1 1
|
||
0.52288680828472 1.00000000000000
|
||
4 3 3 1 1
|
||
3.38449044065775 1.00000000000000
|
||
4 3 3 1 1
|
||
0.31755522623137 1.00000000000000
|
||
5 4 4 1 1
|
||
1.99427754518508 1.00000000000000
|
||
#
|
||
V vDZP-AUX-GTH-q13 vDZP-AUX-PTB-GTH-q13 vDZP-AUX-UZH-q13 vDZP-AUX-PTB-UZH-q13 vDZP-AUX-q13 vDZP-AUX-PTB-q13
|
||
14
|
||
1 0 0 1 1
|
||
7.35344855017898 1.00000000000000
|
||
1 0 0 1 1
|
||
6.08785314969156 1.00000000000000
|
||
1 0 0 1 1
|
||
5.05139614958031 1.00000000000000
|
||
1 0 0 1 1
|
||
1.57189892482512 1.00000000000000
|
||
1 0 0 1 1
|
||
0.50692645772271 1.00000000000000
|
||
1 0 0 1 1
|
||
0.12005984419361 1.00000000000000
|
||
2 1 1 1 1
|
||
2.96666998820725 1.00000000000000
|
||
2 1 1 1 1
|
||
1.17154140619478 1.00000000000000
|
||
2 1 1 1 1
|
||
0.21249327850920 1.00000000000000
|
||
3 2 2 1 1
|
||
2.28260194470363 1.00000000000000
|
||
3 2 2 1 1
|
||
0.29820270756703 1.00000000000000
|
||
4 3 3 1 1
|
||
3.84798683062750 1.00000000000000
|
||
4 3 3 1 1
|
||
0.40310575175395 1.00000000000000
|
||
5 4 4 1 1
|
||
2.65324645396603 1.00000000000000
|
||
#
|
||
Cr vDZP-AUX-GTH-q14 vDZP-AUX-PTB-GTH-q14 vDZP-AUX-UZH-q14 vDZP-AUX-PTB-UZH-q14 vDZP-AUX-q14 vDZP-AUX-PTB-q14
|
||
14
|
||
1 0 0 1 1
|
||
20.18342762413530 1.00000000000000
|
||
1 0 0 1 1
|
||
15.00961258904560 1.00000000000000
|
||
1 0 0 1 1
|
||
14.27310630435270 1.00000000000000
|
||
1 0 0 1 1
|
||
1.79195384042773 1.00000000000000
|
||
1 0 0 1 1
|
||
0.33171892305889 1.00000000000000
|
||
1 0 0 1 1
|
||
0.05579491958844 1.00000000000000
|
||
2 1 1 1 1
|
||
1.81315575752394 1.00000000000000
|
||
2 1 1 1 1
|
||
0.96013562239457 1.00000000000000
|
||
2 1 1 1 1
|
||
0.21734745724291 1.00000000000000
|
||
3 2 2 1 1
|
||
2.37116576682886 1.00000000000000
|
||
3 2 2 1 1
|
||
0.38802252254574 1.00000000000000
|
||
4 3 3 1 1
|
||
4.12506205268353 1.00000000000000
|
||
4 3 3 1 1
|
||
0.37023509104382 1.00000000000000
|
||
5 4 4 1 1
|
||
3.18493291391658 1.00000000000000
|
||
#
|
||
Mn vDZP-AUX-GTH-q15 vDZP-AUX-PTB-GTH-q15 vDZP-AUX-UZH-q15 vDZP-AUX-PTB-UZH-q15 vDZP-AUX-q15 vDZP-AUX-PTB-q15
|
||
14
|
||
1 0 0 1 1
|
||
18.36035094476490 1.00000000000000
|
||
1 0 0 1 1
|
||
15.25999584785040 1.00000000000000
|
||
1 0 0 1 1
|
||
14.33507010650130 1.00000000000000
|
||
1 0 0 1 1
|
||
2.19237178096763 1.00000000000000
|
||
1 0 0 1 1
|
||
0.66964942427011 1.00000000000000
|
||
1 0 0 1 1
|
||
0.15245211524769 1.00000000000000
|
||
2 1 1 1 1
|
||
1.72074147081893 1.00000000000000
|
||
2 1 1 1 1
|
||
0.98834323283776 1.00000000000000
|
||
2 1 1 1 1
|
||
0.19116393573190 1.00000000000000
|
||
3 2 2 1 1
|
||
4.42290068093086 1.00000000000000
|
||
3 2 2 1 1
|
||
1.11529657755229 1.00000000000000
|
||
4 3 3 1 1
|
||
5.04823854279741 1.00000000000000
|
||
4 3 3 1 1
|
||
0.46045715692225 1.00000000000000
|
||
5 4 4 1 1
|
||
3.86139008004574 1.00000000000000
|
||
#
|
||
Fe vDZP-AUX-GTH-q16 vDZP-AUX-PTB-GTH-q16 vDZP-AUX-UZH-q16 vDZP-AUX-PTB-UZH-q16 vDZP-AUX-q16 vDZP-AUX-PTB-q16
|
||
14
|
||
1 0 0 1 1
|
||
18.68446917164960 1.00000000000000
|
||
1 0 0 1 1
|
||
17.01108530639500 1.00000000000000
|
||
1 0 0 1 1
|
||
16.17168324288900 1.00000000000000
|
||
1 0 0 1 1
|
||
2.47788456596308 1.00000000000000
|
||
1 0 0 1 1
|
||
0.79837676097961 1.00000000000000
|
||
1 0 0 1 1
|
||
0.17854444882877 1.00000000000000
|
||
2 1 1 1 1
|
||
1.74344214601494 1.00000000000000
|
||
2 1 1 1 1
|
||
0.83160436589569 1.00000000000000
|
||
2 1 1 1 1
|
||
0.24076741443740 1.00000000000000
|
||
3 2 2 1 1
|
||
4.08449106569353 1.00000000000000
|
||
3 2 2 1 1
|
||
0.84034205370496 1.00000000000000
|
||
4 3 3 1 1
|
||
5.40124527390390 1.00000000000000
|
||
4 3 3 1 1
|
||
0.55417668085849 1.00000000000000
|
||
5 4 4 1 1
|
||
4.16371944474941 1.00000000000000
|
||
#
|
||
Co vDZP-AUX-GTH-q17 vDZP-AUX-PTB-GTH-q17 vDZP-AUX-UZH-q17 vDZP-AUX-PTB-UZH-q17 vDZP-AUX-q17 vDZP-AUX-PTB-q17
|
||
14
|
||
1 0 0 1 1
|
||
10.46821394392920 1.00000000000000
|
||
1 0 0 1 1
|
||
9.88686903462005 1.00000000000000
|
||
1 0 0 1 1
|
||
9.26975756371844 1.00000000000000
|
||
1 0 0 1 1
|
||
2.50984022264252 1.00000000000000
|
||
1 0 0 1 1
|
||
0.76409335854040 1.00000000000000
|
||
1 0 0 1 1
|
||
0.17117985137724 1.00000000000000
|
||
2 1 1 1 1
|
||
2.09007462917547 1.00000000000000
|
||
2 1 1 1 1
|
||
0.91625867975446 1.00000000000000
|
||
2 1 1 1 1
|
||
0.21772059533121 1.00000000000000
|
||
3 2 2 1 1
|
||
6.28734997508558 1.00000000000000
|
||
3 2 2 1 1
|
||
1.63127528157876 1.00000000000000
|
||
4 3 3 1 1
|
||
6.12739922640022 1.00000000000000
|
||
4 3 3 1 1
|
||
0.59992737582566 1.00000000000000
|
||
5 4 4 1 1
|
||
5.09302535049986 1.00000000000000
|
||
#
|
||
Ni vDZP-AUX-GTH-q18 vDZP-AUX-PTB-GTH-q18 vDZP-AUX-UZH-q18 vDZP-AUX-PTB-UZH-q18 vDZP-AUX-q18 vDZP-AUX-PTB-q18
|
||
14
|
||
1 0 0 1 1
|
||
24.60447718377300 1.00000000000000
|
||
1 0 0 1 1
|
||
22.43398064860400 1.00000000000000
|
||
1 0 0 1 1
|
||
19.50944278113410 1.00000000000000
|
||
1 0 0 1 1
|
||
3.01524591386582 1.00000000000000
|
||
1 0 0 1 1
|
||
0.94448049070420 1.00000000000000
|
||
1 0 0 1 1
|
||
0.20132836686963 1.00000000000000
|
||
2 1 1 1 1
|
||
2.25228758632098 1.00000000000000
|
||
2 1 1 1 1
|
||
1.10794135627802 1.00000000000000
|
||
2 1 1 1 1
|
||
0.26025518483767 1.00000000000000
|
||
3 2 2 1 1
|
||
5.65021248776250 1.00000000000000
|
||
3 2 2 1 1
|
||
1.32150853185288 1.00000000000000
|
||
4 3 3 1 1
|
||
6.99489788672791 1.00000000000000
|
||
4 3 3 1 1
|
||
0.59203015781037 1.00000000000000
|
||
5 4 4 1 1
|
||
5.95979552018491 1.00000000000000
|
||
#
|
||
Cu vDZP-AUX-GTH-q19 vDZP-AUX-PTB-GTH-q19 vDZP-AUX-UZH-q19 vDZP-AUX-PTB-UZH-q19 vDZP-AUX-q19 vDZP-AUX-PTB-q19
|
||
14
|
||
1 0 0 1 1
|
||
26.06725837340120 1.00000000000000
|
||
1 0 0 1 1
|
||
21.92528394321280 1.00000000000000
|
||
1 0 0 1 1
|
||
20.72885686429750 1.00000000000000
|
||
1 0 0 1 1
|
||
3.34879861501588 1.00000000000000
|
||
1 0 0 1 1
|
||
1.12446741027439 1.00000000000000
|
||
1 0 0 1 1
|
||
0.24145916653736 1.00000000000000
|
||
2 1 1 1 1
|
||
2.91875027254152 1.00000000000000
|
||
2 1 1 1 1
|
||
0.96477386960092 1.00000000000000
|
||
2 1 1 1 1
|
||
0.29852491835755 1.00000000000000
|
||
3 2 2 1 1
|
||
5.16516177661104 1.00000000000000
|
||
3 2 2 1 1
|
||
1.18579736518309 1.00000000000000
|
||
4 3 3 1 1
|
||
8.28409650071314 1.00000000000000
|
||
4 3 3 1 1
|
||
0.53823435121356 1.00000000000000
|
||
5 4 4 1 1
|
||
6.56990830031592 1.00000000000000
|
||
#
|
||
Zn vDZP-AUX-GTH-q20 vDZP-AUX-PTB-GTH-q20 vDZP-AUX-UZH-q20 vDZP-AUX-PTB-UZH-q20 vDZP-AUX-q20 vDZP-AUX-PTB-q20
|
||
14
|
||
1 0 0 1 1
|
||
27.81571613245060 1.00000000000000
|
||
1 0 0 1 1
|
||
24.45302377560190 1.00000000000000
|
||
1 0 0 1 1
|
||
23.23863627895970 1.00000000000000
|
||
1 0 0 1 1
|
||
3.64311018648051 1.00000000000000
|
||
1 0 0 1 1
|
||
1.21503586066330 1.00000000000000
|
||
1 0 0 1 1
|
||
0.24474961663794 1.00000000000000
|
||
2 1 1 1 1
|
||
2.72349892662438 1.00000000000000
|
||
2 1 1 1 1
|
||
0.90482086731811 1.00000000000000
|
||
2 1 1 1 1
|
||
0.24147605191082 1.00000000000000
|
||
3 2 2 1 1
|
||
5.44868441901351 1.00000000000000
|
||
3 2 2 1 1
|
||
1.53103018665673 1.00000000000000
|
||
4 3 3 1 1
|
||
6.61620600851292 1.00000000000000
|
||
4 3 3 1 1
|
||
0.59937270135774 1.00000000000000
|
||
5 4 4 1 1
|
||
7.02335691760327 1.00000000000000
|
||
#
|
||
Ga vDZP-AUX-GTH-q3 vDZP-AUX-PTB-GTH-q3 vDZP-AUX-UZH-q3 vDZP-AUX-PTB-UZH-q3 vDZP-AUX-q3 vDZP-AUX-PTB-q3
|
||
8
|
||
1 0 0 1 1
|
||
0.86325788716079 0.16415530000000
|
||
1 0 0 1 1
|
||
0.30186643733555 0.41499410000000
|
||
1 0 0 1 1
|
||
0.08921470882867 0.02076750000000
|
||
2 1 1 1 1
|
||
0.25972342952565 0.00283600000000
|
||
2 1 1 1 1
|
||
0.09837615556226 0.01818750000000
|
||
3 2 2 1 1
|
||
0.34224023540260 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.12088095315985 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.37178160762570 1.00000000000000
|
||
#
|
||
Ge vDZP-AUX-GTH-q4 vDZP-AUX-PTB-GTH-q4 vDZP-AUX-UZH-q4 vDZP-AUX-PTB-UZH-q4 vDZP-AUX-q4 vDZP-AUX-PTB-q4
|
||
8
|
||
1 0 0 1 1
|
||
0.80722935481937 0.16415530000000
|
||
1 0 0 1 1
|
||
0.36956071761541 0.41499410000000
|
||
1 0 0 1 1
|
||
0.11251015182368 0.02076750000000
|
||
2 1 1 1 1
|
||
0.56078185151027 0.00283600000000
|
||
2 1 1 1 1
|
||
0.20603833028549 0.01818750000000
|
||
3 2 2 1 1
|
||
0.46907448152754 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.24315646187652 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.43450972295057 1.00000000000000
|
||
#
|
||
As vDZP-AUX-GTH-q5 vDZP-AUX-PTB-GTH-q5 vDZP-AUX-UZH-q5 vDZP-AUX-PTB-UZH-q5 vDZP-AUX-q5 vDZP-AUX-PTB-q5
|
||
9
|
||
1 0 0 1 1
|
||
2.54066503096895 -0.17087020000000
|
||
1 0 0 1 1
|
||
1.85957854335488 0.16415530000000
|
||
1 0 0 1 1
|
||
0.36074004916936 0.41499410000000
|
||
1 0 0 1 1
|
||
0.13237181592733 0.02076750000000
|
||
2 1 1 1 1
|
||
0.53926816669937 0.00283600000000
|
||
2 1 1 1 1
|
||
0.33812153832637 0.01818750000000
|
||
3 2 2 1 1
|
||
0.48482019855662 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.20105844670854 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.47555374201274 1.00000000000000
|
||
#
|
||
Se vDZP-AUX-GTH-q6 vDZP-AUX-PTB-GTH-q6 vDZP-AUX-UZH-q6 vDZP-AUX-PTB-UZH-q6 vDZP-AUX-q6 vDZP-AUX-PTB-q6
|
||
9
|
||
1 0 0 1 1
|
||
2.76567215786041 -0.17087020000000
|
||
1 0 0 1 1
|
||
2.14587576248246 0.16415530000000
|
||
1 0 0 1 1
|
||
0.42429972096755 0.41499410000000
|
||
1 0 0 1 1
|
||
0.15085665300572 0.02076750000000
|
||
2 1 1 1 1
|
||
0.69891321386839 0.00283600000000
|
||
2 1 1 1 1
|
||
0.35893966209708 0.01818750000000
|
||
3 2 2 1 1
|
||
0.63504010027284 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.22178761917100 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.51166014838556 1.00000000000000
|
||
#
|
||
Br vDZP-AUX-GTH-q7 vDZP-AUX-PTB-GTH-q7 vDZP-AUX-UZH-q7 vDZP-AUX-PTB-UZH-q7 vDZP-AUX-q7 vDZP-AUX-PTB-q7
|
||
9
|
||
1 0 0 1 1
|
||
3.15898652129493 -0.17087020000000
|
||
1 0 0 1 1
|
||
2.42118124595487 0.16415530000000
|
||
1 0 0 1 1
|
||
0.49740992680605 0.41499410000000
|
||
1 0 0 1 1
|
||
0.18789424910494 0.02076750000000
|
||
2 1 1 1 1
|
||
0.81698475296062 0.00283600000000
|
||
2 1 1 1 1
|
||
0.39821541712479 0.01818750000000
|
||
3 2 2 1 1
|
||
0.73207269105516 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.23303168674509 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.57308060588077 1.00000000000000
|
||
#
|
||
Kr vDZP-AUX-GTH-q8 vDZP-AUX-PTB-GTH-q8 vDZP-AUX-UZH-q8 vDZP-AUX-PTB-UZH-q8 vDZP-AUX-q8 vDZP-AUX-PTB-q8
|
||
9
|
||
1 0 0 1 1
|
||
2.85532020716733 -0.17087020000000
|
||
1 0 0 1 1
|
||
3.10144050238725 0.16415530000000
|
||
1 0 0 1 1
|
||
0.61233936865947 0.41499410000000
|
||
1 0 0 1 1
|
||
0.25211184067057 0.02076750000000
|
||
2 1 1 1 1
|
||
0.61167377308706 0.00283600000000
|
||
2 1 1 1 1
|
||
0.22869322232704 0.01818750000000
|
||
3 2 2 1 1
|
||
0.76387018971001 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.25436691397999 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.49000807922619 1.00000000000000
|
||
#
|
||
Rb vDZP-AUX-GTH-q9 vDZP-AUX-PTB-GTH-q9 vDZP-AUX-UZH-q9 vDZP-AUX-PTB-UZH-q9 vDZP-AUX-q9 vDZP-AUX-PTB-q9
|
||
11
|
||
1 0 0 1 1
|
||
8.54565608724494 1.00000000000000
|
||
1 0 0 1 1
|
||
6.79767171554752 1.00000000000000
|
||
1 0 0 1 1
|
||
1.85315868093063 1.00000000000000
|
||
1 0 0 1 1
|
||
0.97285468898299 1.00000000000000
|
||
1 0 0 1 1
|
||
0.42236609103313 1.00000000000000
|
||
1 0 0 1 1
|
||
0.05221926253665 1.00000000000000
|
||
2 1 1 1 1
|
||
0.69938790414627 1.00000000000000
|
||
2 1 1 1 1
|
||
0.39329067647445 1.00000000000000
|
||
2 1 1 1 1
|
||
0.05198441271282 1.00000000000000
|
||
3 2 2 1 1
|
||
0.07113815849076 1.00000000000000
|
||
4 3 3 1 1
|
||
0.65800221487314 1.00000000000000
|
||
#
|
||
Sr vDZP-AUX-GTH-q10 vDZP-AUX-PTB-GTH-q10 vDZP-AUX-UZH-q10 vDZP-AUX-PTB-UZH-q10 vDZP-AUX-q10 vDZP-AUX-PTB-q10
|
||
12
|
||
1 0 0 1 1
|
||
6.61599580289100 1.00000000000000
|
||
1 0 0 1 1
|
||
4.28443534423691 1.00000000000000
|
||
1 0 0 1 1
|
||
2.58878351530619 1.00000000000000
|
||
1 0 0 1 1
|
||
0.93128683042620 1.00000000000000
|
||
1 0 0 1 1
|
||
0.42451089373378 1.00000000000000
|
||
1 0 0 1 1
|
||
0.07604226278936 1.00000000000000
|
||
2 1 1 1 1
|
||
0.57724894629762 1.00000000000000
|
||
2 1 1 1 1
|
||
0.42465731637509 1.00000000000000
|
||
2 1 1 1 1
|
||
0.10420463445413 1.00000000000000
|
||
3 2 2 1 1
|
||
0.91458753658000 1.00000000000000
|
||
3 2 2 1 1
|
||
0.29342754788479 1.00000000000000
|
||
4 3 3 1 1
|
||
0.52324063720838 1.00000000000000
|
||
#
|
||
Y vDZP-AUX-GTH-q11 vDZP-AUX-PTB-GTH-q11 vDZP-AUX-UZH-q11 vDZP-AUX-PTB-UZH-q11 vDZP-AUX-q11 vDZP-AUX-PTB-q11
|
||
14
|
||
1 0 0 1 1
|
||
7.57344689686538 1.00000000000000
|
||
1 0 0 1 1
|
||
4.63229921516250 1.00000000000000
|
||
1 0 0 1 1
|
||
4.41344847546484 1.00000000000000
|
||
1 0 0 1 1
|
||
0.98884515477931 1.00000000000000
|
||
1 0 0 1 1
|
||
0.37335280589195 1.00000000000000
|
||
1 0 0 1 1
|
||
0.08628742048829 1.00000000000000
|
||
2 1 1 1 1
|
||
1.23839057782416 1.00000000000000
|
||
2 1 1 1 1
|
||
0.48320587774441 1.00000000000000
|
||
2 1 1 1 1
|
||
0.11457076581516 1.00000000000000
|
||
3 2 2 1 1
|
||
0.68626848350805 1.00000000000000
|
||
3 2 2 1 1
|
||
0.17458233677146 1.00000000000000
|
||
4 3 3 1 1
|
||
1.26172194530887 1.00000000000000
|
||
4 3 3 1 1
|
||
0.19055185835544 1.00000000000000
|
||
5 4 4 1 1
|
||
0.50881176410317 1.00000000000000
|
||
#
|
||
Zr vDZP-AUX-GTH-q12 vDZP-AUX-PTB-GTH-q12 vDZP-AUX-UZH-q12 vDZP-AUX-PTB-UZH-q12 vDZP-AUX-q12 vDZP-AUX-PTB-q12
|
||
14
|
||
1 0 0 1 1
|
||
6.28705395395257 1.00000000000000
|
||
1 0 0 1 1
|
||
5.74282576798893 1.00000000000000
|
||
1 0 0 1 1
|
||
4.96630408674780 1.00000000000000
|
||
1 0 0 1 1
|
||
1.11208616810956 1.00000000000000
|
||
1 0 0 1 1
|
||
0.37445440283177 1.00000000000000
|
||
1 0 0 1 1
|
||
0.09575536029298 1.00000000000000
|
||
2 1 1 1 1
|
||
0.80947489410364 1.00000000000000
|
||
2 1 1 1 1
|
||
0.69636130475714 1.00000000000000
|
||
2 1 1 1 1
|
||
0.11511917988827 1.00000000000000
|
||
3 2 2 1 1
|
||
0.68392152446899 1.00000000000000
|
||
3 2 2 1 1
|
||
0.15877765498493 1.00000000000000
|
||
4 3 3 1 1
|
||
1.51633019382701 1.00000000000000
|
||
4 3 3 1 1
|
||
0.36479042285730 1.00000000000000
|
||
5 4 4 1 1
|
||
0.82306629544905 1.00000000000000
|
||
#
|
||
Nb vDZP-AUX-GTH-q13 vDZP-AUX-PTB-GTH-q13 vDZP-AUX-UZH-q13 vDZP-AUX-PTB-UZH-q13 vDZP-AUX-q13 vDZP-AUX-PTB-q13
|
||
14
|
||
1 0 0 1 1
|
||
6.71418567157920 1.00000000000000
|
||
1 0 0 1 1
|
||
6.21436915132042 1.00000000000000
|
||
1 0 0 1 1
|
||
5.63639776501694 1.00000000000000
|
||
1 0 0 1 1
|
||
1.21483073687860 1.00000000000000
|
||
1 0 0 1 1
|
||
0.40925039976094 1.00000000000000
|
||
1 0 0 1 1
|
||
0.10480603821259 1.00000000000000
|
||
2 1 1 1 1
|
||
0.97296629407396 1.00000000000000
|
||
2 1 1 1 1
|
||
0.84824420407772 1.00000000000000
|
||
2 1 1 1 1
|
||
0.15758269077492 1.00000000000000
|
||
3 2 2 1 1
|
||
1.04758496452002 1.00000000000000
|
||
3 2 2 1 1
|
||
0.28211348557258 1.00000000000000
|
||
4 3 3 1 1
|
||
1.88324526873343 1.00000000000000
|
||
4 3 3 1 1
|
||
0.31913203459489 1.00000000000000
|
||
5 4 4 1 1
|
||
1.06453711842673 1.00000000000000
|
||
#
|
||
Mo vDZP-AUX-GTH-q14 vDZP-AUX-PTB-GTH-q14 vDZP-AUX-UZH-q14 vDZP-AUX-PTB-UZH-q14 vDZP-AUX-q14 vDZP-AUX-PTB-q14
|
||
14
|
||
1 0 0 1 1
|
||
6.90686154623290 1.00000000000000
|
||
1 0 0 1 1
|
||
6.60295412025287 1.00000000000000
|
||
1 0 0 1 1
|
||
5.73938762682896 1.00000000000000
|
||
1 0 0 1 1
|
||
1.39020894405756 1.00000000000000
|
||
1 0 0 1 1
|
||
0.50628728338467 1.00000000000000
|
||
1 0 0 1 1
|
||
0.13708408265290 1.00000000000000
|
||
2 1 1 1 1
|
||
1.18424956111610 1.00000000000000
|
||
2 1 1 1 1
|
||
0.99655716092820 1.00000000000000
|
||
2 1 1 1 1
|
||
0.17978618692547 1.00000000000000
|
||
3 2 2 1 1
|
||
1.09900744985967 1.00000000000000
|
||
3 2 2 1 1
|
||
0.27487916546882 1.00000000000000
|
||
4 3 3 1 1
|
||
2.06951803991538 1.00000000000000
|
||
4 3 3 1 1
|
||
0.32104367130086 1.00000000000000
|
||
5 4 4 1 1
|
||
1.36529279521812 1.00000000000000
|
||
#
|
||
Tc vDZP-AUX-GTH-q15 vDZP-AUX-PTB-GTH-q15 vDZP-AUX-UZH-q15 vDZP-AUX-PTB-UZH-q15 vDZP-AUX-q15 vDZP-AUX-PTB-q15
|
||
14
|
||
1 0 0 1 1
|
||
13.08883191990830 1.00000000000000
|
||
1 0 0 1 1
|
||
7.17589075843515 1.00000000000000
|
||
1 0 0 1 1
|
||
5.17064575561018 1.00000000000000
|
||
1 0 0 1 1
|
||
1.48593911657979 1.00000000000000
|
||
1 0 0 1 1
|
||
0.54142551361535 1.00000000000000
|
||
1 0 0 1 1
|
||
0.13731353230162 1.00000000000000
|
||
2 1 1 1 1
|
||
1.25418300078286 1.00000000000000
|
||
2 1 1 1 1
|
||
0.52003030473018 1.00000000000000
|
||
2 1 1 1 1
|
||
0.08337421690830 1.00000000000000
|
||
3 2 2 1 1
|
||
1.37490381272070 1.00000000000000
|
||
3 2 2 1 1
|
||
0.46856455749669 1.00000000000000
|
||
4 3 3 1 1
|
||
2.36915508474543 1.00000000000000
|
||
4 3 3 1 1
|
||
0.33453090105221 1.00000000000000
|
||
5 4 4 1 1
|
||
1.43604326411704 1.00000000000000
|
||
#
|
||
Ru vDZP-AUX-GTH-q16 vDZP-AUX-PTB-GTH-q16 vDZP-AUX-UZH-q16 vDZP-AUX-PTB-UZH-q16 vDZP-AUX-q16 vDZP-AUX-PTB-q16
|
||
14
|
||
1 0 0 1 1
|
||
14.06529296287820 1.00000000000000
|
||
1 0 0 1 1
|
||
7.88527832773615 1.00000000000000
|
||
1 0 0 1 1
|
||
5.39354672539208 1.00000000000000
|
||
1 0 0 1 1
|
||
1.62060980641605 1.00000000000000
|
||
1 0 0 1 1
|
||
0.58840278771115 1.00000000000000
|
||
1 0 0 1 1
|
||
0.16700632125580 1.00000000000000
|
||
2 1 1 1 1
|
||
0.77561819170043 1.00000000000000
|
||
2 1 1 1 1
|
||
0.38239306460907 1.00000000000000
|
||
2 1 1 1 1
|
||
0.13495951817982 1.00000000000000
|
||
3 2 2 1 1
|
||
1.30536767036460 1.00000000000000
|
||
3 2 2 1 1
|
||
0.40125608820325 1.00000000000000
|
||
4 3 3 1 1
|
||
2.39673211534375 1.00000000000000
|
||
4 3 3 1 1
|
||
0.41516179070094 1.00000000000000
|
||
5 4 4 1 1
|
||
1.66692257807726 1.00000000000000
|
||
#
|
||
Rh vDZP-AUX-GTH-q17 vDZP-AUX-PTB-GTH-q17 vDZP-AUX-UZH-q17 vDZP-AUX-PTB-UZH-q17 vDZP-AUX-q17 vDZP-AUX-PTB-q17
|
||
14
|
||
1 0 0 1 1
|
||
9.13620562375410 1.00000000000000
|
||
1 0 0 1 1
|
||
8.80205654838564 1.00000000000000
|
||
1 0 0 1 1
|
||
7.33428775443418 1.00000000000000
|
||
1 0 0 1 1
|
||
1.62854296706569 1.00000000000000
|
||
1 0 0 1 1
|
||
0.56177523496256 1.00000000000000
|
||
1 0 0 1 1
|
||
0.15691618044738 1.00000000000000
|
||
2 1 1 1 1
|
||
0.92204240854659 1.00000000000000
|
||
2 1 1 1 1
|
||
0.35998934240183 1.00000000000000
|
||
2 1 1 1 1
|
||
0.12565067679440 1.00000000000000
|
||
3 2 2 1 1
|
||
1.35801505201822 1.00000000000000
|
||
3 2 2 1 1
|
||
0.35997206836700 1.00000000000000
|
||
4 3 3 1 1
|
||
2.58147670714016 1.00000000000000
|
||
4 3 3 1 1
|
||
0.50754490382030 1.00000000000000
|
||
5 4 4 1 1
|
||
2.00645587780410 1.00000000000000
|
||
#
|
||
Pd vDZP-AUX-GTH-q18 vDZP-AUX-PTB-GTH-q18 vDZP-AUX-UZH-q18 vDZP-AUX-PTB-UZH-q18 vDZP-AUX-q18 vDZP-AUX-PTB-q18
|
||
14
|
||
1 0 0 1 1
|
||
10.77872473753730 1.00000000000000
|
||
1 0 0 1 1
|
||
8.68217322736009 1.00000000000000
|
||
1 0 0 1 1
|
||
8.14428846427222 1.00000000000000
|
||
1 0 0 1 1
|
||
1.70969668505730 1.00000000000000
|
||
1 0 0 1 1
|
||
0.59034367777737 1.00000000000000
|
||
1 0 0 1 1
|
||
0.16713491908912 1.00000000000000
|
||
2 1 1 1 1
|
||
0.78100812332493 1.00000000000000
|
||
2 1 1 1 1
|
||
0.49957698010479 1.00000000000000
|
||
2 1 1 1 1
|
||
0.13635339429682 1.00000000000000
|
||
3 2 2 1 1
|
||
1.59155755798571 1.00000000000000
|
||
3 2 2 1 1
|
||
0.78092658664228 1.00000000000000
|
||
4 3 3 1 1
|
||
2.88200096936253 1.00000000000000
|
||
4 3 3 1 1
|
||
0.49679376686473 1.00000000000000
|
||
5 4 4 1 1
|
||
2.29474470634891 1.00000000000000
|
||
#
|
||
Ag vDZP-AUX-GTH-q19 vDZP-AUX-PTB-GTH-q19 vDZP-AUX-UZH-q19 vDZP-AUX-PTB-UZH-q19 vDZP-AUX-q19 vDZP-AUX-PTB-q19
|
||
14
|
||
1 0 0 1 1
|
||
13.11920821541090 1.00000000000000
|
||
1 0 0 1 1
|
||
8.75654341407161 1.00000000000000
|
||
1 0 0 1 1
|
||
8.16921418934152 1.00000000000000
|
||
1 0 0 1 1
|
||
1.88397597812005 1.00000000000000
|
||
1 0 0 1 1
|
||
0.70081112657995 1.00000000000000
|
||
1 0 0 1 1
|
||
0.18696438033596 1.00000000000000
|
||
2 1 1 1 1
|
||
1.05796075068655 1.00000000000000
|
||
2 1 1 1 1
|
||
0.38100639255170 1.00000000000000
|
||
2 1 1 1 1
|
||
0.13006910201704 1.00000000000000
|
||
3 2 2 1 1
|
||
1.38455808296457 1.00000000000000
|
||
3 2 2 1 1
|
||
0.80099737394897 1.00000000000000
|
||
4 3 3 1 1
|
||
2.28747164314085 1.00000000000000
|
||
4 3 3 1 1
|
||
0.50144950985265 1.00000000000000
|
||
5 4 4 1 1
|
||
2.50889599772499 1.00000000000000
|
||
#
|
||
Cd vDZP-AUX-GTH-q20 vDZP-AUX-PTB-GTH-q20 vDZP-AUX-UZH-q20 vDZP-AUX-PTB-UZH-q20 vDZP-AUX-q20 vDZP-AUX-PTB-q20
|
||
14
|
||
1 0 0 1 1
|
||
11.47056561703430 1.00000000000000
|
||
1 0 0 1 1
|
||
10.29860586659120 1.00000000000000
|
||
1 0 0 1 1
|
||
8.79909882965073 1.00000000000000
|
||
1 0 0 1 1
|
||
2.06868549573347 1.00000000000000
|
||
1 0 0 1 1
|
||
0.79082565684376 1.00000000000000
|
||
1 0 0 1 1
|
||
0.21379756992293 1.00000000000000
|
||
2 1 1 1 1
|
||
0.87794128162723 1.00000000000000
|
||
2 1 1 1 1
|
||
0.39298177037109 1.00000000000000
|
||
2 1 1 1 1
|
||
0.17373171416302 1.00000000000000
|
||
3 2 2 1 1
|
||
1.90515097154659 1.00000000000000
|
||
3 2 2 1 1
|
||
0.92158346649423 1.00000000000000
|
||
4 3 3 1 1
|
||
3.18802618961165 1.00000000000000
|
||
4 3 3 1 1
|
||
0.41826231601239 1.00000000000000
|
||
5 4 4 1 1
|
||
2.61303848172434 1.00000000000000
|
||
#
|
||
In vDZP-AUX-GTH-q3 vDZP-AUX-PTB-GTH-q3 vDZP-AUX-UZH-q3 vDZP-AUX-PTB-UZH-q3 vDZP-AUX-q3 vDZP-AUX-PTB-q3
|
||
9
|
||
1 0 0 1 1
|
||
1.20708400014062 0.16415530000000
|
||
1 0 0 1 1
|
||
0.88648834995699 -0.17087020000000
|
||
1 0 0 1 1
|
||
0.24022176902287 0.41499410000000
|
||
1 0 0 1 1
|
||
0.07734032619005 0.02076750000000
|
||
2 1 1 1 1
|
||
0.25669594715048 0.00283600000000
|
||
2 1 1 1 1
|
||
0.13200646143405 0.01818750000000
|
||
3 2 2 1 1
|
||
0.24487483488654 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.09909420036574 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.27416899421366 1.00000000000000
|
||
#
|
||
Sn vDZP-AUX-GTH-q4 vDZP-AUX-PTB-GTH-q4 vDZP-AUX-UZH-q4 vDZP-AUX-PTB-UZH-q4 vDZP-AUX-q4 vDZP-AUX-PTB-q4
|
||
9
|
||
1 0 0 1 1
|
||
1.62246599558551 -0.17087020000000
|
||
1 0 0 1 1
|
||
1.05925520885184 0.16415530000000
|
||
1 0 0 1 1
|
||
0.27055161376986 0.41499410000000
|
||
1 0 0 1 1
|
||
0.09588358892042 0.02076750000000
|
||
2 1 1 1 1
|
||
0.31215745913285 0.00283600000000
|
||
2 1 1 1 1
|
||
0.16369624917197 0.01818750000000
|
||
3 2 2 1 1
|
||
0.29974931943573 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.18266734357580 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.33283165659189 1.00000000000000
|
||
#
|
||
Sb vDZP-AUX-GTH-q5 vDZP-AUX-PTB-GTH-q5 vDZP-AUX-UZH-q5 vDZP-AUX-PTB-UZH-q5 vDZP-AUX-q5 vDZP-AUX-PTB-q5
|
||
9
|
||
1 0 0 1 1
|
||
1.34877833879472 -0.17087020000000
|
||
1 0 0 1 1
|
||
1.26420595211769 0.16415530000000
|
||
1 0 0 1 1
|
||
0.29842796805603 0.41499410000000
|
||
1 0 0 1 1
|
||
0.11854054743634 0.02076750000000
|
||
2 1 1 1 1
|
||
0.34746366869630 0.00283600000000
|
||
2 1 1 1 1
|
||
0.26459137561281 0.01818750000000
|
||
3 2 2 1 1
|
||
0.31347842422447 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.16517108898411 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.36339618866060 1.00000000000000
|
||
#
|
||
Te vDZP-AUX-GTH-q6 vDZP-AUX-PTB-GTH-q6 vDZP-AUX-UZH-q6 vDZP-AUX-PTB-UZH-q6 vDZP-AUX-q6 vDZP-AUX-PTB-q6
|
||
9
|
||
1 0 0 1 1
|
||
1.53137090027342 -0.17087020000000
|
||
1 0 0 1 1
|
||
1.27071450927652 0.16415530000000
|
||
1 0 0 1 1
|
||
0.38014731393548 0.41499410000000
|
||
1 0 0 1 1
|
||
0.16579508448836 0.02076750000000
|
||
2 1 1 1 1
|
||
0.43825960700593 0.00283600000000
|
||
2 1 1 1 1
|
||
0.19577260455004 0.01818750000000
|
||
3 2 2 1 1
|
||
0.45092740016232 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.26461320907976 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.35249555433890 1.00000000000000
|
||
#
|
||
I vDZP-AUX-GTH-q7 vDZP-AUX-PTB-GTH-q7 vDZP-AUX-UZH-q7 vDZP-AUX-PTB-UZH-q7 vDZP-AUX-q7 vDZP-AUX-PTB-q7
|
||
9
|
||
1 0 0 1 1
|
||
1.80752762179449 1.00000000000000
|
||
1 0 0 1 1
|
||
1.39357187515277 0.16415530000000
|
||
1 0 0 1 1
|
||
0.39575913557747 0.41499410000000
|
||
1 0 0 1 1
|
||
0.15930409068333 0.02076750000000
|
||
2 1 1 1 1
|
||
0.31099191757827 0.00283600000000
|
||
2 1 1 1 1
|
||
0.48315346518094 0.01818750000000
|
||
3 2 2 1 1
|
||
0.45807494974825 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.20151036116757 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.40120177598656 1.00000000000000
|
||
#
|
||
Xe vDZP-AUX-GTH-q8 vDZP-AUX-PTB-GTH-q8 vDZP-AUX-UZH-q8 vDZP-AUX-PTB-UZH-q8 vDZP-AUX-q8 vDZP-AUX-PTB-q8
|
||
9
|
||
1 0 0 1 1
|
||
1.86229379704228 1.00000000000000
|
||
1 0 0 1 1
|
||
1.49096737976634 0.16415530000000
|
||
1 0 0 1 1
|
||
0.50645133975056 0.41499410000000
|
||
1 0 0 1 1
|
||
0.21485470305187 0.02076750000000
|
||
2 1 1 1 1
|
||
0.17640946408577 0.00283600000000
|
||
2 1 1 1 1
|
||
0.35620207426583 0.01818750000000
|
||
3 2 2 1 1
|
||
0.46520459730945 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.18716903029266 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.27643831702662 1.00000000000000
|
||
#
|
||
Cs vDZP-AUX-GTH-q9 vDZP-AUX-PTB-GTH-q9 vDZP-AUX-UZH-q9 vDZP-AUX-PTB-UZH-q9 vDZP-AUX-q9 vDZP-AUX-PTB-q9
|
||
11
|
||
1 0 0 1 1
|
||
8.92051762122308 1.00000000000000
|
||
1 0 0 1 1
|
||
3.58173954609842 1.00000000000000
|
||
1 0 0 1 1
|
||
2.67421573438914 1.00000000000000
|
||
1 0 0 1 1
|
||
2.41883128454474 1.00000000000000
|
||
1 0 0 1 1
|
||
0.43677987624317 1.00000000000000
|
||
1 0 0 1 1
|
||
0.05121721170748 1.00000000000000
|
||
2 1 1 1 1
|
||
0.41220553938934 1.00000000000000
|
||
2 1 1 1 1
|
||
0.25117238212435 1.00000000000000
|
||
2 1 1 1 1
|
||
0.06810959628477 1.00000000000000
|
||
3 2 2 1 1
|
||
0.23312463093618 1.00000000000000
|
||
4 3 3 1 1
|
||
0.31726754144623 1.00000000000000
|
||
#
|
||
Ba vDZP-AUX-GTH-q10 vDZP-AUX-PTB-GTH-q10 vDZP-AUX-UZH-q10 vDZP-AUX-PTB-UZH-q10 vDZP-AUX-q10 vDZP-AUX-PTB-q10
|
||
12
|
||
1 0 0 1 1
|
||
2.94238324697398 1.00000000000000
|
||
1 0 0 1 1
|
||
2.40860819455947 1.00000000000000
|
||
1 0 0 1 1
|
||
1.76379611104000 1.00000000000000
|
||
1 0 0 1 1
|
||
0.78252806310872 1.00000000000000
|
||
1 0 0 1 1
|
||
0.41990304796853 1.00000000000000
|
||
1 0 0 1 1
|
||
0.07100556611092 1.00000000000000
|
||
2 1 1 1 1
|
||
0.49871163286081 1.00000000000000
|
||
2 1 1 1 1
|
||
0.33172794964419 1.00000000000000
|
||
2 1 1 1 1
|
||
0.08670145802054 1.00000000000000
|
||
3 2 2 1 1
|
||
0.56103416984516 1.00000000000000
|
||
3 2 2 1 1
|
||
0.10354070639983 1.00000000000000
|
||
4 3 3 1 1
|
||
0.57256688073755 1.00000000000000
|
||
#
|
||
La vDZP-AUX-GTH-q11 vDZP-AUX-PTB-GTH-q11 vDZP-AUX-UZH-q11 vDZP-AUX-PTB-UZH-q11 vDZP-AUX-q11 vDZP-AUX-PTB-q11
|
||
14
|
||
1 0 0 1 1
|
||
5.93273649860907 1.00000000000000
|
||
1 0 0 1 1
|
||
3.24515714525482 1.00000000000000
|
||
1 0 0 1 1
|
||
1.96658037781430 1.00000000000000
|
||
1 0 0 1 1
|
||
0.69733465268463 1.00000000000000
|
||
1 0 0 1 1
|
||
0.27193375848964 1.00000000000000
|
||
1 0 0 1 1
|
||
0.06481057599374 1.00000000000000
|
||
2 1 1 1 1
|
||
1.66272488135726 1.00000000000000
|
||
2 1 1 1 1
|
||
0.35078311720940 1.00000000000000
|
||
2 1 1 1 1
|
||
0.06653468387995 1.00000000000000
|
||
3 2 2 1 1
|
||
0.28932276912205 1.00000000000000
|
||
3 2 2 1 1
|
||
0.08525161169816 1.00000000000000
|
||
4 3 3 1 1
|
||
0.75043103588955 1.00000000000000
|
||
4 3 3 1 1
|
||
0.10006728145705 1.00000000000000
|
||
5 4 4 1 1
|
||
0.41197236092250 1.00000000000000
|
||
#
|
||
Hf vDZP-AUX-GTH-q12 vDZP-AUX-PTB-GTH-q12 vDZP-AUX-UZH-q12 vDZP-AUX-PTB-UZH-q12 vDZP-AUX-q12 vDZP-AUX-PTB-q12
|
||
14
|
||
1 0 0 1 1
|
||
10.82023834209610 1.00000000000000
|
||
1 0 0 1 1
|
||
6.97859677081703 1.00000000000000
|
||
1 0 0 1 1
|
||
4.88983391870125 1.00000000000000
|
||
1 0 0 1 1
|
||
1.08788603829864 1.00000000000000
|
||
1 0 0 1 1
|
||
0.22047788567909 1.00000000000000
|
||
1 0 0 1 1
|
||
0.06263225757611 1.00000000000000
|
||
2 1 1 1 1
|
||
0.60529820124082 1.00000000000000
|
||
2 1 1 1 1
|
||
0.42261255224315 1.00000000000000
|
||
2 1 1 1 1
|
||
0.17852014521551 1.00000000000000
|
||
3 2 2 1 1
|
||
0.97173216391211 1.00000000000000
|
||
3 2 2 1 1
|
||
0.29228543696067 1.00000000000000
|
||
4 3 3 1 1
|
||
1.48495468187027 1.00000000000000
|
||
4 3 3 1 1
|
||
0.27034928198988 1.00000000000000
|
||
5 4 4 1 1
|
||
0.70483334855342 1.00000000000000
|
||
#
|
||
Ta vDZP-AUX-GTH-q13 vDZP-AUX-PTB-GTH-q13 vDZP-AUX-UZH-q13 vDZP-AUX-PTB-UZH-q13 vDZP-AUX-q13 vDZP-AUX-PTB-q13
|
||
14
|
||
1 0 0 1 1
|
||
10.40550929664190 1.00000000000000
|
||
1 0 0 1 1
|
||
6.34176263822250 1.00000000000000
|
||
1 0 0 1 1
|
||
4.89331742171160 1.00000000000000
|
||
1 0 0 1 1
|
||
1.31223024706397 1.00000000000000
|
||
1 0 0 1 1
|
||
0.45475329076653 1.00000000000000
|
||
1 0 0 1 1
|
||
0.12639019736510 1.00000000000000
|
||
2 1 1 1 1
|
||
1.15465852600034 1.00000000000000
|
||
2 1 1 1 1
|
||
0.60682426607605 1.00000000000000
|
||
2 1 1 1 1
|
||
0.16685797144055 1.00000000000000
|
||
3 2 2 1 1
|
||
0.88027863059030 1.00000000000000
|
||
3 2 2 1 1
|
||
0.25917130030805 1.00000000000000
|
||
4 3 3 1 1
|
||
1.72283407950330 1.00000000000000
|
||
4 3 3 1 1
|
||
0.31656211118336 1.00000000000000
|
||
5 4 4 1 1
|
||
0.89695373805836 1.00000000000000
|
||
#
|
||
W vDZP-AUX-GTH-q14 vDZP-AUX-PTB-GTH-q14 vDZP-AUX-UZH-q14 vDZP-AUX-PTB-UZH-q14 vDZP-AUX-q14 vDZP-AUX-PTB-q14
|
||
14
|
||
1 0 0 1 1
|
||
12.94736418361010 1.00000000000000
|
||
1 0 0 1 1
|
||
6.10532315224612 1.00000000000000
|
||
1 0 0 1 1
|
||
5.07288165181954 1.00000000000000
|
||
1 0 0 1 1
|
||
1.37766637360837 1.00000000000000
|
||
1 0 0 1 1
|
||
0.45328872335892 1.00000000000000
|
||
1 0 0 1 1
|
||
0.12969963464113 1.00000000000000
|
||
2 1 1 1 1
|
||
1.30284682050919 1.00000000000000
|
||
2 1 1 1 1
|
||
0.70489629281091 1.00000000000000
|
||
2 1 1 1 1
|
||
0.19732001492529 1.00000000000000
|
||
3 2 2 1 1
|
||
0.83670620323876 1.00000000000000
|
||
3 2 2 1 1
|
||
0.25711842339275 1.00000000000000
|
||
4 3 3 1 1
|
||
2.03009637610224 1.00000000000000
|
||
4 3 3 1 1
|
||
0.30293102605705 1.00000000000000
|
||
5 4 4 1 1
|
||
1.09511437952689 1.00000000000000
|
||
#
|
||
Re vDZP-AUX-GTH-q15 vDZP-AUX-PTB-GTH-q15 vDZP-AUX-UZH-q15 vDZP-AUX-PTB-UZH-q15 vDZP-AUX-q15 vDZP-AUX-PTB-q15
|
||
14
|
||
1 0 0 1 1
|
||
18.14313029813120 1.00000000000000
|
||
1 0 0 1 1
|
||
6.62445268254061 1.00000000000000
|
||
1 0 0 1 1
|
||
4.33599856532962 1.00000000000000
|
||
1 0 0 1 1
|
||
1.62010178034852 1.00000000000000
|
||
1 0 0 1 1
|
||
0.54868029735970 1.00000000000000
|
||
1 0 0 1 1
|
||
0.15176938946975 1.00000000000000
|
||
2 1 1 1 1
|
||
1.73231458621443 1.00000000000000
|
||
2 1 1 1 1
|
||
0.72644752130693 1.00000000000000
|
||
2 1 1 1 1
|
||
0.27119531710715 1.00000000000000
|
||
3 2 2 1 1
|
||
1.08810472671346 1.00000000000000
|
||
3 2 2 1 1
|
||
0.37270326980323 1.00000000000000
|
||
4 3 3 1 1
|
||
2.00993579828723 1.00000000000000
|
||
4 3 3 1 1
|
||
0.38090494955443 1.00000000000000
|
||
5 4 4 1 1
|
||
1.15554473329987 1.00000000000000
|
||
#
|
||
Os vDZP-AUX-GTH-q16 vDZP-AUX-PTB-GTH-q16 vDZP-AUX-UZH-q16 vDZP-AUX-PTB-UZH-q16 vDZP-AUX-q16 vDZP-AUX-PTB-q16
|
||
14
|
||
1 0 0 1 1
|
||
12.90738846269550 1.00000000000000
|
||
1 0 0 1 1
|
||
6.38029106496100 1.00000000000000
|
||
1 0 0 1 1
|
||
5.51585928161718 1.00000000000000
|
||
1 0 0 1 1
|
||
1.58284438724246 1.00000000000000
|
||
1 0 0 1 1
|
||
0.57697721166726 1.00000000000000
|
||
1 0 0 1 1
|
||
0.17808146337905 1.00000000000000
|
||
2 1 1 1 1
|
||
0.64394179032675 1.00000000000000
|
||
2 1 1 1 1
|
||
0.32753258915196 1.00000000000000
|
||
2 1 1 1 1
|
||
0.10761396499381 1.00000000000000
|
||
3 2 2 1 1
|
||
1.10933521342814 1.00000000000000
|
||
3 2 2 1 1
|
||
0.41146145761438 1.00000000000000
|
||
4 3 3 1 1
|
||
2.02506555567918 1.00000000000000
|
||
4 3 3 1 1
|
||
0.40628003218222 1.00000000000000
|
||
5 4 4 1 1
|
||
1.31048188691313 1.00000000000000
|
||
#
|
||
Ir vDZP-AUX-GTH-q17 vDZP-AUX-PTB-GTH-q17 vDZP-AUX-UZH-q17 vDZP-AUX-PTB-UZH-q17 vDZP-AUX-q17 vDZP-AUX-PTB-q17
|
||
14
|
||
1 0 0 1 1
|
||
16.95730086162820 1.00000000000000
|
||
1 0 0 1 1
|
||
6.52822358338804 1.00000000000000
|
||
1 0 0 1 1
|
||
5.37774397019209 1.00000000000000
|
||
1 0 0 1 1
|
||
1.72401460867042 1.00000000000000
|
||
1 0 0 1 1
|
||
0.62926281259261 1.00000000000000
|
||
1 0 0 1 1
|
||
0.18896305749986 1.00000000000000
|
||
2 1 1 1 1
|
||
0.79442490563489 1.00000000000000
|
||
2 1 1 1 1
|
||
0.33935374722701 1.00000000000000
|
||
2 1 1 1 1
|
||
0.13916637508288 1.00000000000000
|
||
3 2 2 1 1
|
||
1.01532142657453 1.00000000000000
|
||
3 2 2 1 1
|
||
0.32521227925489 1.00000000000000
|
||
4 3 3 1 1
|
||
2.03133932859310 1.00000000000000
|
||
4 3 3 1 1
|
||
0.46831843728118 1.00000000000000
|
||
5 4 4 1 1
|
||
1.55467429237108 1.00000000000000
|
||
#
|
||
Pt vDZP-AUX-GTH-q18 vDZP-AUX-PTB-GTH-q18 vDZP-AUX-UZH-q18 vDZP-AUX-PTB-UZH-q18 vDZP-AUX-q18 vDZP-AUX-PTB-q18
|
||
14
|
||
1 0 0 1 1
|
||
9.04695913927079 1.00000000000000
|
||
1 0 0 1 1
|
||
8.43476549602513 1.00000000000000
|
||
1 0 0 1 1
|
||
6.44294261592417 1.00000000000000
|
||
1 0 0 1 1
|
||
1.62766411798316 1.00000000000000
|
||
1 0 0 1 1
|
||
0.60351263324519 1.00000000000000
|
||
1 0 0 1 1
|
||
0.19727624158876 1.00000000000000
|
||
2 1 1 1 1
|
||
0.86151585852687 1.00000000000000
|
||
2 1 1 1 1
|
||
0.31133316752181 1.00000000000000
|
||
2 1 1 1 1
|
||
0.22685516047611 1.00000000000000
|
||
3 2 2 1 1
|
||
1.32813803376044 1.00000000000000
|
||
3 2 2 1 1
|
||
0.75496967165678 1.00000000000000
|
||
4 3 3 1 1
|
||
2.28219425257945 1.00000000000000
|
||
4 3 3 1 1
|
||
0.46864857042598 1.00000000000000
|
||
5 4 4 1 1
|
||
1.77057347889812 1.00000000000000
|
||
#
|
||
Au vDZP-AUX-GTH-q19 vDZP-AUX-PTB-GTH-q19 vDZP-AUX-UZH-q19 vDZP-AUX-PTB-UZH-q19 vDZP-AUX-q19 vDZP-AUX-PTB-q19
|
||
14
|
||
1 0 0 1 1
|
||
10.43546890702370 1.00000000000000
|
||
1 0 0 1 1
|
||
7.69957529510550 1.00000000000000
|
||
1 0 0 1 1
|
||
6.71936045971829 1.00000000000000
|
||
1 0 0 1 1
|
||
1.72225820378901 1.00000000000000
|
||
1 0 0 1 1
|
||
0.65281431031226 1.00000000000000
|
||
1 0 0 1 1
|
||
0.22072370928710 1.00000000000000
|
||
2 1 1 1 1
|
||
1.25967732734506 1.00000000000000
|
||
2 1 1 1 1
|
||
0.76036513485283 1.00000000000000
|
||
2 1 1 1 1
|
||
0.19937799398440 1.00000000000000
|
||
3 2 2 1 1
|
||
1.06015359979493 1.00000000000000
|
||
3 2 2 1 1
|
||
0.45133429473254 1.00000000000000
|
||
4 3 3 1 1
|
||
2.50380642975913 1.00000000000000
|
||
4 3 3 1 1
|
||
0.60497449822285 1.00000000000000
|
||
5 4 4 1 1
|
||
1.98749251643654 1.00000000000000
|
||
#
|
||
Hg vDZP-AUX-GTH-q20 vDZP-AUX-PTB-GTH-q20 vDZP-AUX-UZH-q20 vDZP-AUX-PTB-UZH-q20 vDZP-AUX-q20 vDZP-AUX-PTB-q20
|
||
14
|
||
1 0 0 1 1
|
||
18.95326993342270 1.00000000000000
|
||
1 0 0 1 1
|
||
8.06177715265735 1.00000000000000
|
||
1 0 0 1 1
|
||
5.42251730065557 1.00000000000000
|
||
1 0 0 1 1
|
||
2.03223167570410 1.00000000000000
|
||
1 0 0 1 1
|
||
0.80638901429067 1.00000000000000
|
||
1 0 0 1 1
|
||
0.25195044211283 1.00000000000000
|
||
2 1 1 1 1
|
||
0.78622491632575 1.00000000000000
|
||
2 1 1 1 1
|
||
0.34709466092201 1.00000000000000
|
||
2 1 1 1 1
|
||
0.13996665328843 1.00000000000000
|
||
3 2 2 1 1
|
||
2.01370343731525 1.00000000000000
|
||
3 2 2 1 1
|
||
1.15561050318468 1.00000000000000
|
||
4 3 3 1 1
|
||
1.71763765048082 1.00000000000000
|
||
4 3 3 1 1
|
||
0.59299954932674 1.00000000000000
|
||
5 4 4 1 1
|
||
2.34607222691474 1.00000000000000
|
||
#
|
||
Tl vDZP-AUX-GTH-q3 vDZP-AUX-PTB-GTH-q3 vDZP-AUX-UZH-q3 vDZP-AUX-PTB-UZH-q3 vDZP-AUX-q3 vDZP-AUX-PTB-q3
|
||
9
|
||
1 0 0 1 1
|
||
1.05281910448608 -0.17087020000000
|
||
1 0 0 1 1
|
||
0.94576252727040 0.16415530000000
|
||
1 0 0 1 1
|
||
0.25930382384637 0.41499410000000
|
||
1 0 0 1 1
|
||
0.07572038507816 0.02076750000000
|
||
2 1 1 1 1
|
||
0.18585307692110 0.00283600000000
|
||
2 1 1 1 1
|
||
0.08408676174733 0.01818750000000
|
||
3 2 2 1 1
|
||
0.23213522366469 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.09997377990194 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.27584796296115 1.00000000000000
|
||
#
|
||
Pb vDZP-AUX-GTH-q4 vDZP-AUX-PTB-GTH-q4 vDZP-AUX-UZH-q4 vDZP-AUX-PTB-UZH-q4 vDZP-AUX-q4 vDZP-AUX-PTB-q4
|
||
9
|
||
1 0 0 1 1
|
||
1.02449744006091 -0.17087020000000
|
||
1 0 0 1 1
|
||
0.94537978941467 0.16415530000000
|
||
1 0 0 1 1
|
||
0.26018376323276 0.41499410000000
|
||
1 0 0 1 1
|
||
0.08347530885394 0.02076750000000
|
||
2 1 1 1 1
|
||
0.21418120408033 0.00283600000000
|
||
2 1 1 1 1
|
||
0.16047837398636 0.01818750000000
|
||
3 2 2 1 1
|
||
0.23546356911571 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.14512093510100 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.27997845619099 1.00000000000000
|
||
#
|
||
Bi vDZP-AUX-GTH-q5 vDZP-AUX-PTB-GTH-q5 vDZP-AUX-UZH-q5 vDZP-AUX-PTB-UZH-q5 vDZP-AUX-q5 vDZP-AUX-PTB-q5
|
||
8
|
||
1 0 0 1 1
|
||
0.47665812802135 0.16415530000000
|
||
1 0 0 1 1
|
||
0.35127829568718 0.41499410000000
|
||
1 0 0 1 1
|
||
0.11219832695911 0.02076750000000
|
||
2 1 1 1 1
|
||
0.27020568059446 0.00283600000000
|
||
2 1 1 1 1
|
||
0.24249469096786 0.01818750000000
|
||
3 2 2 1 1
|
||
0.30125881016359 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.17552577717366 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.30292932429161 1.00000000000000
|
||
#
|
||
Po vDZP-AUX-GTH-q6 vDZP-AUX-PTB-GTH-q6 vDZP-AUX-UZH-q6 vDZP-AUX-PTB-UZH-q6 vDZP-AUX-q6 vDZP-AUX-PTB-q6
|
||
8
|
||
1 0 0 1 1
|
||
1.56921206258724 -0.17087020000000
|
||
1 0 0 1 1
|
||
1.01789137254199 0.16415530000000
|
||
1 0 0 1 1
|
||
0.35061293025441 0.41499410000000
|
||
1 0 0 1 1
|
||
0.14902948461886 0.02076750000000
|
||
2 1 1 1 1
|
||
0.39053122972702 0.00283600000000
|
||
2 1 1 1 1
|
||
0.18598714954553 0.01818750000000
|
||
3 2 2 1 1
|
||
0.31796213563658 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.31694008614165 1.00000000000000
|
||
#
|
||
At vDZP-AUX-GTH-q7 vDZP-AUX-PTB-GTH-q7 vDZP-AUX-UZH-q7 vDZP-AUX-PTB-UZH-q7 vDZP-AUX-q7 vDZP-AUX-PTB-q7
|
||
9
|
||
1 0 0 1 1
|
||
1.58347870443569 1.00000000000000
|
||
1 0 0 1 1
|
||
1.19971047699315 0.16415530000000
|
||
1 0 0 1 1
|
||
0.36935439272083 0.41499410000000
|
||
1 0 0 1 1
|
||
0.15090492917883 0.02076750000000
|
||
2 1 1 1 1
|
||
0.26681239792955 0.00283600000000
|
||
2 1 1 1 1
|
||
0.45906292296897 0.01818750000000
|
||
3 2 2 1 1
|
||
0.38419242326123 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.17760092545749 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.39231032990171 1.00000000000000
|
||
#
|
||
Rn vDZP-AUX-GTH-q8 vDZP-AUX-PTB-GTH-q8 vDZP-AUX-UZH-q8 vDZP-AUX-PTB-UZH-q8 vDZP-AUX-q8 vDZP-AUX-PTB-q8
|
||
9
|
||
1 0 0 1 1
|
||
1.58034835466668 1.00000000000000
|
||
1 0 0 1 1
|
||
1.20149521855603 0.16415530000000
|
||
1 0 0 1 1
|
||
0.47728851977504 0.41499410000000
|
||
1 0 0 1 1
|
||
0.20717332119844 0.02076750000000
|
||
2 1 1 1 1
|
||
0.16359512321531 0.00283600000000
|
||
2 1 1 1 1
|
||
0.34721303477534 0.01818750000000
|
||
3 2 2 1 1
|
||
0.38924412512516 -0.03653720000000
|
||
3 2 2 1 1
|
||
0.18043586983571 -0.03653720000000
|
||
4 3 3 1 1
|
||
0.27748975590875 1.00000000000000
|
||
#
|
||
|
||
# ---- tblite GFN1-xTB static STO-6G Gaussian basis for UZH GTH potentials ----
|
||
H GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1
|
||
2
|
||
1 0 0 6 1
|
||
33.71007321194949 0.00916359628000
|
||
6.18070502274046 0.04936149294000
|
||
1.72913853461523 0.16853830490000
|
||
0.59400575499220 0.37056279970000
|
||
0.23066981704495 0.41649152980000
|
||
0.09500256906284 0.13033408410000
|
||
1 0 0 6 1
|
||
109.98887135980546 -0.00415127781900
|
||
20.17084072677074 -0.02067024148000
|
||
5.66844140827623 -0.05150303337000
|
||
0.81059970645557 0.33462711740000
|
||
0.36790000082974 0.56210613010000
|
||
0.17544943145093 0.17129946970000
|
||
#
|
||
He GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2
|
||
1
|
||
1 0 0 6 1
|
||
105.18041265016672 0.00916359628000
|
||
19.28471352386021 0.04936149294000
|
||
5.39516789111168 0.16853830490000
|
||
1.85338578275488 0.37056279970000
|
||
0.71972393504403 0.41649152980000
|
||
0.29642206215421 0.13033408410000
|
||
#
|
||
Li GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1
|
||
2
|
||
1 0 0 6 1
|
||
15.31972151296465 -0.00415127781900
|
||
2.80948116655936 -0.02067024148000
|
||
0.78952481931807 -0.05150303337000
|
||
0.11290380206527 0.33462711740000
|
||
0.05124268926166 0.56210613010000
|
||
0.02443734894454 0.17129946970000
|
||
2 1 1 6 1
|
||
1.72336320195299 0.00792423364600
|
||
0.44941807744596 0.05144104825000
|
||
0.16080607020892 0.18984000600000
|
||
0.06722001112896 0.40498631910000
|
||
0.03073756815569 0.40123628610000
|
||
0.01453163770215 0.10518551890000
|
||
#
|
||
Li GFN1-GTH-q3 GFN1-xTB-GTH-q3 GFN1-xTB-STO6G-GTH-q3 GFN1-UZH-q3 GFN1-xTB-UZH-q3 GFN1-xTB-STO6G-UZH-q3 GFN1-q3 GFN1-xTB-q3 GFN1-xTB-STO6G-q3
|
||
2
|
||
1 0 0 6 1
|
||
15.31972151296465 -0.00415127781900
|
||
2.80948116655936 -0.02067024148000
|
||
0.78952481931807 -0.05150303337000
|
||
0.11290380206527 0.33462711740000
|
||
0.05124268926166 0.56210613010000
|
||
0.02443734894454 0.17129946970000
|
||
2 1 1 6 1
|
||
1.72336320195299 0.00792423364600
|
||
0.44941807744596 0.05144104825000
|
||
0.16080607020892 0.18984000600000
|
||
0.06722001112896 0.40498631910000
|
||
0.03073756815569 0.40123628610000
|
||
0.01453163770215 0.10518551890000
|
||
#
|
||
Be GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2
|
||
2
|
||
1 0 0 6 1
|
||
21.28786914522554 -0.00415127781900
|
||
3.90397876286964 -0.02067024148000
|
||
1.09710225648210 -0.05150303337000
|
||
0.15688805846307 0.33462711740000
|
||
0.07120544996386 0.56210613010000
|
||
0.03395747671702 0.17129946970000
|
||
2 1 1 6 1
|
||
7.16011125268847 0.00792423364600
|
||
1.86721140954839 0.05144104825000
|
||
0.66810603330667 0.18984000600000
|
||
0.27928109265934 0.40498631910000
|
||
0.12770634035960 0.40123628610000
|
||
0.06037505182497 0.10518551890000
|
||
#
|
||
Be GFN1-GTH-q4 GFN1-xTB-GTH-q4 GFN1-xTB-STO6G-GTH-q4 GFN1-UZH-q4 GFN1-xTB-UZH-q4 GFN1-xTB-STO6G-UZH-q4 GFN1-q4 GFN1-xTB-q4 GFN1-xTB-STO6G-q4
|
||
2
|
||
1 0 0 6 1
|
||
21.28786914522554 -0.00415127781900
|
||
3.90397876286964 -0.02067024148000
|
||
1.09710225648210 -0.05150303337000
|
||
0.15688805846307 0.33462711740000
|
||
0.07120544996386 0.56210613010000
|
||
0.03395747671702 0.17129946970000
|
||
2 1 1 6 1
|
||
7.16011125268847 0.00792423364600
|
||
1.86721140954839 0.05144104825000
|
||
0.66810603330667 0.18984000600000
|
||
0.27928109265934 0.40498631910000
|
||
0.12770634035960 0.40123628610000
|
||
0.06037505182497 0.10518551890000
|
||
#
|
||
B GFN1-GTH-q3 GFN1-xTB-GTH-q3 GFN1-xTB-STO6G-GTH-q3 GFN1-UZH-q3 GFN1-xTB-UZH-q3 GFN1-xTB-STO6G-UZH-q3 GFN1-q3 GFN1-xTB-q3 GFN1-xTB-STO6G-q3
|
||
2
|
||
1 0 0 6 1
|
||
76.99039817302759 -0.00415127781900
|
||
14.11925624692170 -0.02067024148000
|
||
3.96781561305437 -0.05150303337000
|
||
0.56740644200992 0.33462711740000
|
||
0.25752394039102 0.56210613010000
|
||
0.12281171194538 0.17129946970000
|
||
2 1 1 6 1
|
||
13.11713436004611 0.00792423364600
|
||
3.42068189631284 0.05144104825000
|
||
1.22395257508749 0.18984000600000
|
||
0.51163557203912 0.40498631910000
|
||
0.23395463645872 0.40123628610000
|
||
0.11060549743351 0.10518551890000
|
||
#
|
||
C GFN1-GTH-q4 GFN1-xTB-GTH-q4 GFN1-xTB-STO6G-GTH-q4 GFN1-UZH-q4 GFN1-xTB-UZH-q4 GFN1-xTB-STO6G-UZH-q4 GFN1-q4 GFN1-xTB-q4 GFN1-xTB-STO6G-q4
|
||
2
|
||
1 0 0 6 1
|
||
106.38971661757030 -0.00415127781900
|
||
19.51079234042865 -0.02067024148000
|
||
5.48295357188468 -0.05150303337000
|
||
0.78407453403154 0.33462711740000
|
||
0.35586124621498 0.56210613010000
|
||
0.16970821740425 0.17129946970000
|
||
2 1 1 6 1
|
||
19.69734620851482 0.00792423364600
|
||
5.13666733384259 0.05144104825000
|
||
1.83794851471025 0.18984000600000
|
||
0.76829761123302 0.40498631910000
|
||
0.35131800475042 0.40123628610000
|
||
0.16609075699864 0.10518551890000
|
||
#
|
||
N GFN1-GTH-q5 GFN1-xTB-GTH-q5 GFN1-xTB-STO6G-GTH-q5 GFN1-UZH-q5 GFN1-xTB-UZH-q5 GFN1-xTB-STO6G-UZH-q5 GFN1-q5 GFN1-xTB-q5 GFN1-xTB-STO6G-q5
|
||
2
|
||
1 0 0 6 1
|
||
116.35365971147681 -0.00415127781900
|
||
21.33807819828902 -0.02067024148000
|
||
5.99646031965778 -0.05150303337000
|
||
0.85750713905063 0.33462711740000
|
||
0.38918947867337 0.56210613010000
|
||
0.18560226313108 0.17129946970000
|
||
2 1 1 6 1
|
||
26.21745693159472 0.00792423364600
|
||
6.83697962006333 0.05144104825000
|
||
2.44633645145935 0.18984000600000
|
||
1.02261539802969 0.40498631910000
|
||
0.46760942115422 0.40123628610000
|
||
0.22106923553313 0.10518551890000
|
||
#
|
||
O GFN1-GTH-q6 GFN1-xTB-GTH-q6 GFN1-xTB-STO6G-GTH-q6 GFN1-UZH-q6 GFN1-xTB-UZH-q6 GFN1-xTB-STO6G-UZH-q6 GFN1-q6 GFN1-xTB-q6 GFN1-xTB-STO6G-q6
|
||
2
|
||
1 0 0 6 1
|
||
152.28769660788095 -0.00415127781900
|
||
27.92801521597307 -0.02067024148000
|
||
7.84837479238452 -0.05150303337000
|
||
1.12233502027056 0.33462711740000
|
||
0.50938465879079 0.56210613010000
|
||
0.24292266532510 0.17129946970000
|
||
2 1 1 6 1
|
||
27.20342148716773 0.00792423364600
|
||
7.09409912597673 0.05144104825000
|
||
2.53833626053460 0.18984000600000
|
||
1.06107307678439 0.40498631910000
|
||
0.48519489164104 0.40123628610000
|
||
0.22938302550643 0.10518551890000
|
||
#
|
||
F GFN1-GTH-q7 GFN1-xTB-GTH-q7 GFN1-xTB-STO6G-GTH-q7 GFN1-UZH-q7 GFN1-xTB-UZH-q7 GFN1-xTB-STO6G-UZH-q7 GFN1-q7 GFN1-xTB-q7 GFN1-xTB-STO6G-q7
|
||
2
|
||
1 0 0 6 1
|
||
243.87996338406990 -0.00415127781900
|
||
44.72510570436183 -0.02067024148000
|
||
12.56871959866612 -0.05150303337000
|
||
1.79735480767709 0.33462711740000
|
||
0.81575015383006 0.56210613010000
|
||
0.38902663868633 0.17129946970000
|
||
2 1 1 6 1
|
||
29.89224992954927 0.00792423364600
|
||
7.79529090481228 0.05144104825000
|
||
2.78922936002480 0.18984000600000
|
||
1.16595118815170 0.40498631910000
|
||
0.53315230851811 0.40123628610000
|
||
0.25205560011150 0.10518551890000
|
||
#
|
||
Ne GFN1-GTH-q8 GFN1-xTB-GTH-q8 GFN1-xTB-STO6G-GTH-q8 GFN1-UZH-q8 GFN1-xTB-UZH-q8 GFN1-xTB-STO6G-UZH-q8 GFN1-q8 GFN1-xTB-q8 GFN1-xTB-STO6G-q8
|
||
3
|
||
1 0 0 6 1
|
||
283.49401507840008 -0.00415127781900
|
||
51.98992002048001 -0.02067024148000
|
||
14.61028915200000 -0.05150303337000
|
||
2.08930378649600 0.33462711740000
|
||
0.94825455605760 0.56210613010000
|
||
0.45221723934720 0.17129946970000
|
||
2 1 1 6 1
|
||
30.89130697762209 0.00792423364600
|
||
8.05582466652595 0.05144104825000
|
||
2.88245082235674 0.18984000600000
|
||
1.20491954131940 0.40498631910000
|
||
0.55097129413400 0.40123628610000
|
||
0.26047978779865 0.10518551890000
|
||
3 2 2 6 1
|
||
17.93115692110722 0.00728382811200
|
||
5.75161709332927 0.05386799363000
|
||
2.38620770260729 0.20721391490000
|
||
1.12352854016775 0.42662690920000
|
||
0.56768505541550 0.38431002040000
|
||
0.29246236372416 0.08902827546000
|
||
#
|
||
Na GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1
|
||
2
|
||
1 0 0 6 1
|
||
2.19618889805801 -0.00677559694700
|
||
0.61735665277108 -0.05639325779000
|
||
0.24111206398904 -0.15878560860000
|
||
0.05795175985122 0.55345276510000
|
||
0.03219015061670 0.50153510200000
|
||
0.01828288377226 0.07223633674000
|
||
2 1 1 6 1
|
||
2.00880542802958 -0.00332992984000
|
||
0.53040450607903 -0.01419488340000
|
||
0.08894627028025 0.16393957700000
|
||
0.04477079526874 0.44853582560000
|
||
0.02403778379305 0.39088130500000
|
||
0.01311555115326 0.07411456232000
|
||
#
|
||
Na GFN1-GTH-q9 GFN1-xTB-GTH-q9 GFN1-xTB-STO6G-GTH-q9 GFN1-UZH-q9 GFN1-xTB-UZH-q9 GFN1-xTB-STO6G-UZH-q9 GFN1-q9 GFN1-xTB-q9 GFN1-xTB-STO6G-q9
|
||
2
|
||
1 0 0 6 1
|
||
2.19618889805801 -0.00677559694700
|
||
0.61735665277108 -0.05639325779000
|
||
0.24111206398904 -0.15878560860000
|
||
0.05795175985122 0.55345276510000
|
||
0.03219015061670 0.50153510200000
|
||
0.01828288377226 0.07223633674000
|
||
2 1 1 6 1
|
||
2.00880542802958 -0.00332992984000
|
||
0.53040450607903 -0.01419488340000
|
||
0.08894627028025 0.16393957700000
|
||
0.04477079526874 0.44853582560000
|
||
0.02403778379305 0.39088130500000
|
||
0.01311555115326 0.07411456232000
|
||
#
|
||
Mg GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2
|
||
2
|
||
1 0 0 6 1
|
||
5.28977811009352 -0.00677559694700
|
||
1.48697578374827 -0.05639325779000
|
||
0.58074663763964 -0.15878560860000
|
||
0.13958359910364 0.55345276510000
|
||
0.07753374686640 0.50153510200000
|
||
0.04403646628639 0.07223633674000
|
||
2 1 1 6 1
|
||
3.22673212422827 -0.00332992984000
|
||
0.85198558044489 -0.01419488340000
|
||
0.14287386107130 0.16393957700000
|
||
0.07191506021695 0.44853582560000
|
||
0.03861174809566 0.39088130500000
|
||
0.02106743124181 0.07411456232000
|
||
#
|
||
Mg GFN1-GTH-q10 GFN1-xTB-GTH-q10 GFN1-xTB-STO6G-GTH-q10 GFN1-UZH-q10 GFN1-xTB-UZH-q10 GFN1-xTB-STO6G-UZH-q10 GFN1-q10 GFN1-xTB-q10 GFN1-xTB-STO6G-q10
|
||
2
|
||
1 0 0 6 1
|
||
5.28977811009352 -0.00677559694700
|
||
1.48697578374827 -0.05639325779000
|
||
0.58074663763964 -0.15878560860000
|
||
0.13958359910364 0.55345276510000
|
||
0.07753374686640 0.50153510200000
|
||
0.04403646628639 0.07223633674000
|
||
2 1 1 6 1
|
||
3.22673212422827 -0.00332992984000
|
||
0.85198558044489 -0.01419488340000
|
||
0.14287386107130 0.16393957700000
|
||
0.07191506021695 0.44853582560000
|
||
0.03861174809566 0.39088130500000
|
||
0.02106743124181 0.07411456232000
|
||
#
|
||
Al GFN1-GTH-q3 GFN1-xTB-GTH-q3 GFN1-xTB-STO6G-GTH-q3 GFN1-UZH-q3 GFN1-xTB-UZH-q3 GFN1-xTB-STO6G-UZH-q3 GFN1-q3 GFN1-xTB-q3 GFN1-xTB-STO6G-q3
|
||
3
|
||
1 0 0 6 1
|
||
7.34227487777365 -0.00677559694700
|
||
2.06394005828719 -0.05639325779000
|
||
0.80608323433394 -0.15878560860000
|
||
0.19374369429454 0.55345276510000
|
||
0.10761776202117 0.50153510200000
|
||
0.06112313851191 0.07223633674000
|
||
2 1 1 6 1
|
||
7.71956166526345 -0.00332992984000
|
||
2.03827122083541 -0.01419488340000
|
||
0.34180822529791 0.16393957700000
|
||
0.17204797938989 0.44853582560000
|
||
0.09237388136127 0.39088130500000
|
||
0.05040125065813 0.07411456232000
|
||
3 2 2 6 1
|
||
0.91662021293321 0.00728382811200
|
||
0.29401608094745 0.05386799363000
|
||
0.12198020585566 0.20721391490000
|
||
0.05743349267737 0.42662690920000
|
||
0.02901941010630 0.38431002040000
|
||
0.01495034120170 0.08902827546000
|
||
#
|
||
Si GFN1-GTH-q4 GFN1-xTB-GTH-q4 GFN1-xTB-STO6G-GTH-q4 GFN1-UZH-q4 GFN1-xTB-UZH-q4 GFN1-xTB-STO6G-UZH-q4 GFN1-q4 GFN1-xTB-q4 GFN1-xTB-STO6G-q4
|
||
3
|
||
1 0 0 6 1
|
||
7.58152759673407 -0.00677559694700
|
||
2.13119486404383 -0.05639325779000
|
||
0.83234997165082 -0.15878560860000
|
||
0.20005695638470 0.55345276510000
|
||
0.11112455556957 0.50153510200000
|
||
0.06311487504096 0.07223633674000
|
||
2 1 1 6 1
|
||
13.14852453319999 -0.00332992984000
|
||
3.47173328157555 -0.01419488340000
|
||
0.58219287970746 0.16393957700000
|
||
0.29304475771918 0.44853582560000
|
||
0.15733798083005 0.39088130500000
|
||
0.08584711276606 0.07411456232000
|
||
3 2 2 6 1
|
||
3.40024082197649 0.00728382811200
|
||
1.09066488677566 0.05386799363000
|
||
0.45249064942202 0.20721391490000
|
||
0.21305193099041 0.42662690920000
|
||
0.10764870933552 0.38431002040000
|
||
0.05545891279642 0.08902827546000
|
||
#
|
||
P GFN1-GTH-q5 GFN1-xTB-GTH-q5 GFN1-xTB-STO6G-GTH-q5 GFN1-UZH-q5 GFN1-xTB-UZH-q5 GFN1-xTB-STO6G-UZH-q5 GFN1-q5 GFN1-xTB-q5 GFN1-xTB-STO6G-q5
|
||
3
|
||
1 0 0 6 1
|
||
13.00279596578456 -0.00677559694700
|
||
3.65513303577860 -0.05639325779000
|
||
1.42753247487544 -0.15878560860000
|
||
0.34311024423715 0.55345276510000
|
||
0.19058559167972 0.50153510200000
|
||
0.10824597445468 0.07223633674000
|
||
2 1 1 6 1
|
||
16.94941438502162 -0.00332992984000
|
||
4.47531933146677 -0.01419488340000
|
||
0.75048940626415 0.16393957700000
|
||
0.37775622803906 0.44853582560000
|
||
0.20282021977884 0.39088130500000
|
||
0.11066323710737 0.07411456232000
|
||
3 2 2 6 1
|
||
4.16227700245596 0.00728382811200
|
||
1.33509642795646 0.05386799363000
|
||
0.55389942140065 0.20721391490000
|
||
0.26079951365761 0.42662690920000
|
||
0.13177412150203 0.38431002040000
|
||
0.06788794364852 0.08902827546000
|
||
#
|
||
S GFN1-GTH-q6 GFN1-xTB-GTH-q6 GFN1-xTB-STO6G-GTH-q6 GFN1-UZH-q6 GFN1-xTB-UZH-q6 GFN1-xTB-STO6G-UZH-q6 GFN1-q6 GFN1-xTB-q6 GFN1-xTB-STO6G-q6
|
||
3
|
||
1 0 0 6 1
|
||
20.57008299833124 -0.00677559694700
|
||
5.78232482565696 -0.05639325779000
|
||
2.25831902371385 -0.15878560860000
|
||
0.54279142886713 0.55345276510000
|
||
0.30150141934503 0.50153510200000
|
||
0.17124229931987 0.07223633674000
|
||
2 1 1 6 1
|
||
20.16540606415372 -0.00332992984000
|
||
5.32446900735026 -0.01419488340000
|
||
0.89288769985683 0.16393957700000
|
||
0.44943191302246 0.44853582560000
|
||
0.24130344547334 0.39088130500000
|
||
0.13166054365960 0.07411456232000
|
||
3 2 2 6 1
|
||
9.60657372260748 0.00728382811200
|
||
3.08141487324986 0.05386799363000
|
||
1.27840497483836 0.20721391490000
|
||
0.60192768364377 0.42662690920000
|
||
0.30413588816749 0.38431002040000
|
||
0.15668600027124 0.08902827546000
|
||
#
|
||
Cl GFN1-GTH-q7 GFN1-xTB-GTH-q7 GFN1-xTB-STO6G-GTH-q7 GFN1-UZH-q7 GFN1-xTB-UZH-q7 GFN1-xTB-STO6G-UZH-q7 GFN1-q7 GFN1-xTB-q7 GFN1-xTB-STO6G-q7
|
||
3
|
||
1 0 0 6 1
|
||
26.54689572172809 -0.00677559694700
|
||
7.46242852730968 -0.05639325779000
|
||
2.91449284058747 -0.15878560860000
|
||
0.70050409917901 0.55345276510000
|
||
0.38910522334571 0.50153510200000
|
||
0.22099820713228 0.07223633674000
|
||
2 1 1 6 1
|
||
21.91728319634864 -0.00332992984000
|
||
5.78703422747934 -0.01419488340000
|
||
0.97045764999921 0.16393957700000
|
||
0.48847647718337 0.44853582560000
|
||
0.26226677181052 0.39088130500000
|
||
0.14309860222960 0.07411456232000
|
||
3 2 2 6 1
|
||
9.29232899015043 0.00728382811200
|
||
2.98061739639765 0.05386799363000
|
||
1.23658652417218 0.20721391490000
|
||
0.58223777032327 0.42662690920000
|
||
0.29418716934562 0.38431002040000
|
||
0.15156057765369 0.08902827546000
|
||
#
|
||
Ar GFN1-GTH-q8 GFN1-xTB-GTH-q8 GFN1-xTB-STO6G-GTH-q8 GFN1-UZH-q8 GFN1-xTB-UZH-q8 GFN1-xTB-STO6G-UZH-q8 GFN1-q8 GFN1-xTB-q8 GFN1-xTB-STO6G-q8
|
||
3
|
||
1 0 0 6 1
|
||
40.14788167520098 -0.00677559694700
|
||
11.28571493498038 -0.05639325779000
|
||
4.40769854726762 -0.15878560860000
|
||
1.05939903413315 0.55345276510000
|
||
0.58845865180764 0.50153510200000
|
||
0.33422400733342 0.07223633674000
|
||
2 1 1 6 1
|
||
26.58251244186771 -0.00332992984000
|
||
7.01884024472121 -0.01419488340000
|
||
1.17702556125695 0.16393957700000
|
||
0.59245171566017 0.44853582560000
|
||
0.31809187581712 0.39088130500000
|
||
0.17355802450990 0.07411456232000
|
||
3 2 2 6 1
|
||
7.71809616816885 0.00728382811200
|
||
2.47566479085042 0.05386799363000
|
||
1.02709382372697 0.20721391490000
|
||
0.48359965610973 0.42662690920000
|
||
0.24434830782009 0.38431002040000
|
||
0.12588438429960 0.08902827546000
|
||
#
|
||
K GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1
|
||
2
|
||
1 0 0 6 1
|
||
2.29082854207788 0.00137481748800
|
||
0.25551055307220 -0.08666390043000
|
||
0.12173285935817 -0.31306273090000
|
||
0.03739818267437 0.78127873970000
|
||
0.02241623679416 0.43892479880000
|
||
0.01328005017722 0.02487178756000
|
||
2 1 1 6 1
|
||
1.42282731596612 -0.00166591357500
|
||
0.47399032601088 -0.01657464971000
|
||
0.20335939985971 -0.05958513378000
|
||
0.05267712421338 0.40531155540000
|
||
0.02952112984085 0.54339581890000
|
||
0.01677184043723 0.12049704910000
|
||
#
|
||
K GFN1-GTH-q9 GFN1-xTB-GTH-q9 GFN1-xTB-STO6G-GTH-q9 GFN1-UZH-q9 GFN1-xTB-UZH-q9 GFN1-xTB-STO6G-UZH-q9 GFN1-q9 GFN1-xTB-q9 GFN1-xTB-STO6G-q9
|
||
2
|
||
1 0 0 6 1
|
||
2.29082854207788 0.00137481748800
|
||
0.25551055307220 -0.08666390043000
|
||
0.12173285935817 -0.31306273090000
|
||
0.03739818267437 0.78127873970000
|
||
0.02241623679416 0.43892479880000
|
||
0.01328005017722 0.02487178756000
|
||
2 1 1 6 1
|
||
1.42282731596612 -0.00166591357500
|
||
0.47399032601088 -0.01657464971000
|
||
0.20335939985971 -0.05958513378000
|
||
0.05267712421338 0.40531155540000
|
||
0.02952112984085 0.54339581890000
|
||
0.01677184043723 0.12049704910000
|
||
#
|
||
Ca GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2
|
||
3
|
||
1 0 0 6 1
|
||
5.64865557193091 0.00137481748800
|
||
0.63003017588968 -0.08666390043000
|
||
0.30016519423881 -0.31306273090000
|
||
0.09221530510182 0.78127873970000
|
||
0.05527327713239 0.43892479880000
|
||
0.03274554513846 0.02487178756000
|
||
2 1 1 6 1
|
||
1.29082631332227 -0.00166591357500
|
||
0.43001647368542 -0.01657464971000
|
||
0.18449298903297 -0.05958513378000
|
||
0.04779007071467 0.40531155540000
|
||
0.02678234439974 0.54339581890000
|
||
0.01521585417730 0.12049704910000
|
||
3 2 2 6 1
|
||
2.23167788846663 0.00728382811200
|
||
0.71583538901499 0.05386799363000
|
||
0.29698289913067 0.20721391490000
|
||
0.13983223788545 0.42662690920000
|
||
0.07065300869084 0.38431002040000
|
||
0.03639931283874 0.08902827546000
|
||
#
|
||
Ca GFN1-GTH-q10 GFN1-xTB-GTH-q10 GFN1-xTB-STO6G-GTH-q10 GFN1-UZH-q10 GFN1-xTB-UZH-q10 GFN1-xTB-STO6G-UZH-q10 GFN1-q10 GFN1-xTB-q10 GFN1-xTB-STO6G-q10
|
||
3
|
||
1 0 0 6 1
|
||
5.64865557193091 0.00137481748800
|
||
0.63003017588968 -0.08666390043000
|
||
0.30016519423881 -0.31306273090000
|
||
0.09221530510182 0.78127873970000
|
||
0.05527327713239 0.43892479880000
|
||
0.03274554513846 0.02487178756000
|
||
2 1 1 6 1
|
||
1.29082631332227 -0.00166591357500
|
||
0.43001647368542 -0.01657464971000
|
||
0.18449298903297 -0.05958513378000
|
||
0.04779007071467 0.40531155540000
|
||
0.02678234439974 0.54339581890000
|
||
0.01521585417730 0.12049704910000
|
||
3 2 2 6 1
|
||
2.23167788846663 0.00728382811200
|
||
0.71583538901499 0.05386799363000
|
||
0.29698289913067 0.20721391490000
|
||
0.13983223788545 0.42662690920000
|
||
0.07065300869084 0.38431002040000
|
||
0.03639931283874 0.08902827546000
|
||
#
|
||
Sc GFN1-GTH-q3 GFN1-xTB-GTH-q3 GFN1-xTB-STO6G-GTH-q3 GFN1-UZH-q3 GFN1-xTB-UZH-q3 GFN1-xTB-STO6G-UZH-q3 GFN1-q3 GFN1-xTB-q3 GFN1-xTB-STO6G-q3
|
||
3
|
||
3 2 2 6 1
|
||
12.04335710732000 0.00728382811200
|
||
3.86304012085200 0.05386799363000
|
||
1.60268250516000 0.20721391490000
|
||
0.75461140009200 0.42662690920000
|
||
0.38128236102880 0.38431002040000
|
||
0.19643064316920 0.08902827546000
|
||
1 0 0 6 1
|
||
7.58944194299046 0.00137481748800
|
||
0.84649831829139 -0.08666390043000
|
||
0.40329708299123 -0.31306273090000
|
||
0.12389898718611 0.78127873970000
|
||
0.07426427801327 0.43892479880000
|
||
0.04399638295435 0.02487178756000
|
||
2 1 1 6 1
|
||
2.47344315163092 -0.00166591357500
|
||
0.82398483122658 -0.01657464971000
|
||
0.35352000151982 -0.05958513378000
|
||
0.09157391812142 0.40531155540000
|
||
0.05131953513534 0.54339581890000
|
||
0.02915616913184 0.12049704910000
|
||
#
|
||
Sc GFN1-GTH-q11 GFN1-xTB-GTH-q11 GFN1-xTB-STO6G-GTH-q11 GFN1-UZH-q11 GFN1-xTB-UZH-q11 GFN1-xTB-STO6G-UZH-q11 GFN1-q11 GFN1-xTB-q11 GFN1-xTB-STO6G-q11
|
||
3
|
||
3 2 2 6 1
|
||
12.04335710732000 0.00728382811200
|
||
3.86304012085200 0.05386799363000
|
||
1.60268250516000 0.20721391490000
|
||
0.75461140009200 0.42662690920000
|
||
0.38128236102880 0.38431002040000
|
||
0.19643064316920 0.08902827546000
|
||
1 0 0 6 1
|
||
7.58944194299046 0.00137481748800
|
||
0.84649831829139 -0.08666390043000
|
||
0.40329708299123 -0.31306273090000
|
||
0.12389898718611 0.78127873970000
|
||
0.07426427801327 0.43892479880000
|
||
0.04399638295435 0.02487178756000
|
||
2 1 1 6 1
|
||
2.47344315163092 -0.00166591357500
|
||
0.82398483122658 -0.01657464971000
|
||
0.35352000151982 -0.05958513378000
|
||
0.09157391812142 0.40531155540000
|
||
0.05131953513534 0.54339581890000
|
||
0.02915616913184 0.12049704910000
|
||
#
|
||
Ti GFN1-GTH-q4 GFN1-xTB-GTH-q4 GFN1-xTB-STO6G-GTH-q4 GFN1-UZH-q4 GFN1-xTB-UZH-q4 GFN1-xTB-STO6G-UZH-q4 GFN1-q4 GFN1-xTB-q4 GFN1-xTB-STO6G-q4
|
||
3
|
||
3 2 2 6 1
|
||
9.37923888406408 0.00728382811200
|
||
3.00849470702588 0.05386799363000
|
||
1.24815215037254 0.20721391490000
|
||
0.58768336129459 0.42662690920000
|
||
0.29693866207749 0.38431002040000
|
||
0.15297810319969 0.08902827546000
|
||
1 0 0 6 1
|
||
7.05755535063811 0.00137481748800
|
||
0.78717365261372 -0.08666390043000
|
||
0.37503304028702 -0.31306273090000
|
||
0.11521584413220 0.78127873970000
|
||
0.06905965637406 0.43892479880000
|
||
0.04091300918574 0.02487178756000
|
||
2 1 1 6 1
|
||
2.70499369081283 -0.00166591357500
|
||
0.90112189088466 -0.01657464971000
|
||
0.38661465619564 -0.05958513378000
|
||
0.10014657931318 0.40531155540000
|
||
0.05612379595829 0.54339581890000
|
||
0.03188561398628 0.12049704910000
|
||
#
|
||
Ti GFN1-GTH-q12 GFN1-xTB-GTH-q12 GFN1-xTB-STO6G-GTH-q12 GFN1-UZH-q12 GFN1-xTB-UZH-q12 GFN1-xTB-STO6G-UZH-q12 GFN1-q12 GFN1-xTB-q12 GFN1-xTB-STO6G-q12
|
||
3
|
||
3 2 2 6 1
|
||
9.37923888406408 0.00728382811200
|
||
3.00849470702588 0.05386799363000
|
||
1.24815215037254 0.20721391490000
|
||
0.58768336129459 0.42662690920000
|
||
0.29693866207749 0.38431002040000
|
||
0.15297810319969 0.08902827546000
|
||
1 0 0 6 1
|
||
7.05755535063811 0.00137481748800
|
||
0.78717365261372 -0.08666390043000
|
||
0.37503304028702 -0.31306273090000
|
||
0.11521584413220 0.78127873970000
|
||
0.06905965637406 0.43892479880000
|
||
0.04091300918574 0.02487178756000
|
||
2 1 1 6 1
|
||
2.70499369081283 -0.00166591357500
|
||
0.90112189088466 -0.01657464971000
|
||
0.38661465619564 -0.05958513378000
|
||
0.10014657931318 0.40531155540000
|
||
0.05612379595829 0.54339581890000
|
||
0.03188561398628 0.12049704910000
|
||
#
|
||
V GFN1-GTH-q5 GFN1-xTB-GTH-q5 GFN1-xTB-STO6G-GTH-q5 GFN1-UZH-q5 GFN1-xTB-UZH-q5 GFN1-xTB-STO6G-UZH-q5 GFN1-q5 GFN1-xTB-q5 GFN1-xTB-STO6G-q5
|
||
3
|
||
3 2 2 6 1
|
||
8.17390299282633 0.00728382811200
|
||
2.62186987597074 0.05386799363000
|
||
1.08775079977620 0.20721391490000
|
||
0.51215955208070 0.42662690920000
|
||
0.25877876111728 0.38431002040000
|
||
0.13331872564898 0.08902827546000
|
||
1 0 0 6 1
|
||
5.85252181392068 0.00137481748800
|
||
0.65276866342237 -0.08666390043000
|
||
0.31099848887792 -0.31306273090000
|
||
0.09554345769772 0.78127873970000
|
||
0.05726815098298 0.43892479880000
|
||
0.03392736816595 0.02487178756000
|
||
2 1 1 6 1
|
||
2.89156436778000 -0.00166591357500
|
||
0.96327468694600 -0.01657464971000
|
||
0.41328050698000 -0.05958513378000
|
||
0.10705395775250 0.40531155540000
|
||
0.05999480484140 0.54339581890000
|
||
0.03408485038640 0.12049704910000
|
||
#
|
||
V GFN1-GTH-q13 GFN1-xTB-GTH-q13 GFN1-xTB-STO6G-GTH-q13 GFN1-UZH-q13 GFN1-xTB-UZH-q13 GFN1-xTB-STO6G-UZH-q13 GFN1-q13 GFN1-xTB-q13 GFN1-xTB-STO6G-q13
|
||
3
|
||
3 2 2 6 1
|
||
8.17390299282633 0.00728382811200
|
||
2.62186987597074 0.05386799363000
|
||
1.08775079977620 0.20721391490000
|
||
0.51215955208070 0.42662690920000
|
||
0.25877876111728 0.38431002040000
|
||
0.13331872564898 0.08902827546000
|
||
1 0 0 6 1
|
||
5.85252181392068 0.00137481748800
|
||
0.65276866342237 -0.08666390043000
|
||
0.31099848887792 -0.31306273090000
|
||
0.09554345769772 0.78127873970000
|
||
0.05726815098298 0.43892479880000
|
||
0.03392736816595 0.02487178756000
|
||
2 1 1 6 1
|
||
2.89156436778000 -0.00166591357500
|
||
0.96327468694600 -0.01657464971000
|
||
0.41328050698000 -0.05958513378000
|
||
0.10705395775250 0.40531155540000
|
||
0.05999480484140 0.54339581890000
|
||
0.03408485038640 0.12049704910000
|
||
#
|
||
Cr GFN1-GTH-q6 GFN1-xTB-GTH-q6 GFN1-xTB-STO6G-GTH-q6 GFN1-UZH-q6 GFN1-xTB-UZH-q6 GFN1-xTB-STO6G-UZH-q6 GFN1-q6 GFN1-xTB-q6 GFN1-xTB-STO6G-q6
|
||
3
|
||
3 2 2 6 1
|
||
9.12973880695744 0.00728382811200
|
||
2.92846479514750 0.05386799363000
|
||
1.21494966330423 0.20721391490000
|
||
0.57205021176404 0.42662690920000
|
||
0.28903970353725 0.38431002040000
|
||
0.14890868466629 0.08902827546000
|
||
1 0 0 6 1
|
||
4.98613780590664 0.00137481748800
|
||
0.55613539166306 -0.08666390043000
|
||
0.26495951186130 -0.31306273090000
|
||
0.08139958494482 0.78127873970000
|
||
0.04879040211544 0.43892479880000
|
||
0.02890489577754 0.02487178756000
|
||
2 1 1 6 1
|
||
3.05143681092420 -0.00166591357500
|
||
1.01653342790194 -0.01657464971000
|
||
0.43613047881220 -0.05958513378000
|
||
0.11297289144972 0.40531155540000
|
||
0.06331187297685 0.54339581890000
|
||
0.03596937641190 0.12049704910000
|
||
#
|
||
Cr GFN1-GTH-q14 GFN1-xTB-GTH-q14 GFN1-xTB-STO6G-GTH-q14 GFN1-UZH-q14 GFN1-xTB-UZH-q14 GFN1-xTB-STO6G-UZH-q14 GFN1-q14 GFN1-xTB-q14 GFN1-xTB-STO6G-q14
|
||
3
|
||
3 2 2 6 1
|
||
9.12973880695744 0.00728382811200
|
||
2.92846479514750 0.05386799363000
|
||
1.21494966330423 0.20721391490000
|
||
0.57205021176404 0.42662690920000
|
||
0.28903970353725 0.38431002040000
|
||
0.14890868466629 0.08902827546000
|
||
1 0 0 6 1
|
||
4.98613780590664 0.00137481748800
|
||
0.55613539166306 -0.08666390043000
|
||
0.26495951186130 -0.31306273090000
|
||
0.08139958494482 0.78127873970000
|
||
0.04879040211544 0.43892479880000
|
||
0.02890489577754 0.02487178756000
|
||
2 1 1 6 1
|
||
3.05143681092420 -0.00166591357500
|
||
1.01653342790194 -0.01657464971000
|
||
0.43613047881220 -0.05958513378000
|
||
0.11297289144972 0.40531155540000
|
||
0.06331187297685 0.54339581890000
|
||
0.03596937641190 0.12049704910000
|
||
#
|
||
Mn GFN1-GTH-q7 GFN1-xTB-GTH-q7 GFN1-xTB-STO6G-GTH-q7 GFN1-UZH-q7 GFN1-xTB-UZH-q7 GFN1-xTB-STO6G-UZH-q7 GFN1-q7 GFN1-xTB-q7 GFN1-xTB-STO6G-q7
|
||
3
|
||
3 2 2 6 1
|
||
10.11610583561137 0.00728382811200
|
||
3.24485293938510 0.05386799363000
|
||
1.34621150054805 0.20721391490000
|
||
0.63385389306855 0.42662690920000
|
||
0.32026723803405 0.38431002040000
|
||
0.16499661663682 0.08902827546000
|
||
1 0 0 6 1
|
||
11.46018123400099 0.00137481748800
|
||
1.27822627997783 -0.08666390043000
|
||
0.60898517927160 -0.31306273090000
|
||
0.18708949334192 0.78127873970000
|
||
0.11214027218830 0.43892479880000
|
||
0.06643525651620 0.02487178756000
|
||
2 1 1 6 1
|
||
3.85438361057220 -0.00166591357500
|
||
1.28402127485554 -0.01657464971000
|
||
0.55089266918020 -0.05958513378000
|
||
0.14270027145372 0.40531155540000
|
||
0.07997158737909 0.54339581890000
|
||
0.04543426048614 0.12049704910000
|
||
#
|
||
Mn GFN1-GTH-q15 GFN1-xTB-GTH-q15 GFN1-xTB-STO6G-GTH-q15 GFN1-UZH-q15 GFN1-xTB-UZH-q15 GFN1-xTB-STO6G-UZH-q15 GFN1-q15 GFN1-xTB-q15 GFN1-xTB-STO6G-q15
|
||
3
|
||
3 2 2 6 1
|
||
10.11610583561137 0.00728382811200
|
||
3.24485293938510 0.05386799363000
|
||
1.34621150054805 0.20721391490000
|
||
0.63385389306855 0.42662690920000
|
||
0.32026723803405 0.38431002040000
|
||
0.16499661663682 0.08902827546000
|
||
1 0 0 6 1
|
||
11.46018123400099 0.00137481748800
|
||
1.27822627997783 -0.08666390043000
|
||
0.60898517927160 -0.31306273090000
|
||
0.18708949334192 0.78127873970000
|
||
0.11214027218830 0.43892479880000
|
||
0.06643525651620 0.02487178756000
|
||
2 1 1 6 1
|
||
3.85438361057220 -0.00166591357500
|
||
1.28402127485554 -0.01657464971000
|
||
0.55089266918020 -0.05958513378000
|
||
0.14270027145372 0.40531155540000
|
||
0.07997158737909 0.54339581890000
|
||
0.04543426048614 0.12049704910000
|
||
#
|
||
Fe GFN1-GTH-q8 GFN1-xTB-GTH-q8 GFN1-xTB-STO6G-GTH-q8 GFN1-UZH-q8 GFN1-xTB-UZH-q8 GFN1-xTB-STO6G-UZH-q8 GFN1-q8 GFN1-xTB-q8 GFN1-xTB-STO6G-q8
|
||
3
|
||
3 2 2 6 1
|
||
12.75971866944971 0.00728382811200
|
||
4.09282102254604 0.05386799363000
|
||
1.69801307891643 0.20721391490000
|
||
0.79949710733739 0.42662690920000
|
||
0.40396175393604 0.38431002040000
|
||
0.20811470776489 0.08902827546000
|
||
1 0 0 6 1
|
||
6.18304829911401 0.00137481748800
|
||
0.68963436658850 -0.08666390043000
|
||
0.32856241101227 -0.31306273090000
|
||
0.10093936125180 0.78127873970000
|
||
0.06050242182549 0.43892479880000
|
||
0.03584344709881 0.02487178756000
|
||
2 1 1 6 1
|
||
4.03863122442000 -0.00166591357500
|
||
1.34540018259400 -0.01657464971000
|
||
0.57722649322000 -0.05958513378000
|
||
0.14952164347250 0.40531155540000
|
||
0.08379439684460 0.54339581890000
|
||
0.04760611334960 0.12049704910000
|
||
#
|
||
Fe GFN1-GTH-q16 GFN1-xTB-GTH-q16 GFN1-xTB-STO6G-GTH-q16 GFN1-UZH-q16 GFN1-xTB-UZH-q16 GFN1-xTB-STO6G-UZH-q16 GFN1-q16 GFN1-xTB-q16 GFN1-xTB-STO6G-q16
|
||
3
|
||
3 2 2 6 1
|
||
12.75971866944971 0.00728382811200
|
||
4.09282102254604 0.05386799363000
|
||
1.69801307891643 0.20721391490000
|
||
0.79949710733739 0.42662690920000
|
||
0.40396175393604 0.38431002040000
|
||
0.20811470776489 0.08902827546000
|
||
1 0 0 6 1
|
||
6.18304829911401 0.00137481748800
|
||
0.68963436658850 -0.08666390043000
|
||
0.32856241101227 -0.31306273090000
|
||
0.10093936125180 0.78127873970000
|
||
0.06050242182549 0.43892479880000
|
||
0.03584344709881 0.02487178756000
|
||
2 1 1 6 1
|
||
4.03863122442000 -0.00166591357500
|
||
1.34540018259400 -0.01657464971000
|
||
0.57722649322000 -0.05958513378000
|
||
0.14952164347250 0.40531155540000
|
||
0.08379439684460 0.54339581890000
|
||
0.04760611334960 0.12049704910000
|
||
#
|
||
Co GFN1-GTH-q9 GFN1-xTB-GTH-q9 GFN1-xTB-STO6G-GTH-q9 GFN1-UZH-q9 GFN1-xTB-UZH-q9 GFN1-xTB-STO6G-UZH-q9 GFN1-q9 GFN1-xTB-q9 GFN1-xTB-STO6G-q9
|
||
3
|
||
3 2 2 6 1
|
||
12.93477694184473 0.00728382811200
|
||
4.14897290143851 0.05386799363000
|
||
1.72130914396298 0.20721391490000
|
||
0.81046589011552 0.42662690920000
|
||
0.40950394875943 0.38431002040000
|
||
0.21096995889895 0.08902827546000
|
||
1 0 0 6 1
|
||
11.98070833648190 0.00137481748800
|
||
1.33628395011814 -0.08666390043000
|
||
0.63664558745778 -0.31306273090000
|
||
0.19558719070686 0.78127873970000
|
||
0.11723373884138 0.43892479880000
|
||
0.06945277874127 0.02487178756000
|
||
2 1 1 6 1
|
||
4.35526947130500 -0.00166591357500
|
||
1.45088274128850 -0.01657464971000
|
||
0.62248241650500 -0.05958513378000
|
||
0.16124449421813 0.40531155540000
|
||
0.09036407588715 0.54339581890000
|
||
0.05133854531340 0.12049704910000
|
||
#
|
||
Co GFN1-GTH-q17 GFN1-xTB-GTH-q17 GFN1-xTB-STO6G-GTH-q17 GFN1-UZH-q17 GFN1-xTB-UZH-q17 GFN1-xTB-STO6G-UZH-q17 GFN1-q17 GFN1-xTB-q17 GFN1-xTB-STO6G-q17
|
||
3
|
||
3 2 2 6 1
|
||
12.93477694184473 0.00728382811200
|
||
4.14897290143851 0.05386799363000
|
||
1.72130914396298 0.20721391490000
|
||
0.81046589011552 0.42662690920000
|
||
0.40950394875943 0.38431002040000
|
||
0.21096995889895 0.08902827546000
|
||
1 0 0 6 1
|
||
11.98070833648190 0.00137481748800
|
||
1.33628395011814 -0.08666390043000
|
||
0.63664558745778 -0.31306273090000
|
||
0.19558719070686 0.78127873970000
|
||
0.11723373884138 0.43892479880000
|
||
0.06945277874127 0.02487178756000
|
||
2 1 1 6 1
|
||
4.35526947130500 -0.00166591357500
|
||
1.45088274128850 -0.01657464971000
|
||
0.62248241650500 -0.05958513378000
|
||
0.16124449421813 0.40531155540000
|
||
0.09036407588715 0.54339581890000
|
||
0.05133854531340 0.12049704910000
|
||
#
|
||
Ni GFN1-GTH-q10 GFN1-xTB-GTH-q10 GFN1-xTB-STO6G-GTH-q10 GFN1-UZH-q10 GFN1-xTB-UZH-q10 GFN1-xTB-STO6G-UZH-q10 GFN1-q10 GFN1-xTB-q10 GFN1-xTB-STO6G-q10
|
||
3
|
||
3 2 2 6 1
|
||
13.82061570730271 0.00728382811200
|
||
4.43311549233538 0.05386799363000
|
||
1.83919307608762 0.20721391490000
|
||
0.86597068210178 0.42662690920000
|
||
0.43754884462815 0.38431002040000
|
||
0.22541824577549 0.08902827546000
|
||
1 0 0 6 1
|
||
7.59015523873350 0.00137481748800
|
||
0.84657787666359 -0.08666390043000
|
||
0.40333498697609 -0.31306273090000
|
||
0.12391063186576 0.78127873970000
|
||
0.07427125776142 0.43892479880000
|
||
0.04400051796624 0.02487178756000
|
||
2 1 1 6 1
|
||
4.35526947130500 -0.00166591357500
|
||
1.45088274128850 -0.01657464971000
|
||
0.62248241650500 -0.05958513378000
|
||
0.16124449421813 0.40531155540000
|
||
0.09036407588715 0.54339581890000
|
||
0.05133854531340 0.12049704910000
|
||
#
|
||
Ni GFN1-GTH-q18 GFN1-xTB-GTH-q18 GFN1-xTB-STO6G-GTH-q18 GFN1-UZH-q18 GFN1-xTB-UZH-q18 GFN1-xTB-STO6G-UZH-q18 GFN1-q18 GFN1-xTB-q18 GFN1-xTB-STO6G-q18
|
||
3
|
||
3 2 2 6 1
|
||
13.82061570730271 0.00728382811200
|
||
4.43311549233538 0.05386799363000
|
||
1.83919307608762 0.20721391490000
|
||
0.86597068210178 0.42662690920000
|
||
0.43754884462815 0.38431002040000
|
||
0.22541824577549 0.08902827546000
|
||
1 0 0 6 1
|
||
7.59015523873350 0.00137481748800
|
||
0.84657787666359 -0.08666390043000
|
||
0.40333498697609 -0.31306273090000
|
||
0.12391063186576 0.78127873970000
|
||
0.07427125776142 0.43892479880000
|
||
0.04400051796624 0.02487178756000
|
||
2 1 1 6 1
|
||
4.35526947130500 -0.00166591357500
|
||
1.45088274128850 -0.01657464971000
|
||
0.62248241650500 -0.05958513378000
|
||
0.16124449421813 0.40531155540000
|
||
0.09036407588715 0.54339581890000
|
||
0.05133854531340 0.12049704910000
|
||
#
|
||
Cu GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1
|
||
3
|
||
3 2 2 6 1
|
||
16.79872974739004 0.00728382811200
|
||
5.38837854057112 0.05386799363000
|
||
2.23550875683068 0.20721391490000
|
||
1.05257303769065 0.42662690920000
|
||
0.53183338194602 0.38431002040000
|
||
0.27399214847659 0.08902827546000
|
||
1 0 0 6 1
|
||
8.10806549165274 0.00137481748800
|
||
0.90434367307066 -0.08666390043000
|
||
0.43085633779774 -0.31306273090000
|
||
0.13236560869700 0.78127873970000
|
||
0.07933911799378 0.43892479880000
|
||
0.04700287018062 0.02487178756000
|
||
2 1 1 6 1
|
||
4.35526947130500 -0.00166591357500
|
||
1.45088274128850 -0.01657464971000
|
||
0.62248241650500 -0.05958513378000
|
||
0.16124449421813 0.40531155540000
|
||
0.09036407588715 0.54339581890000
|
||
0.05133854531340 0.12049704910000
|
||
#
|
||
Cu GFN1-GTH-q11 GFN1-xTB-GTH-q11 GFN1-xTB-STO6G-GTH-q11 GFN1-UZH-q11 GFN1-xTB-UZH-q11 GFN1-xTB-STO6G-UZH-q11 GFN1-q11 GFN1-xTB-q11 GFN1-xTB-STO6G-q11
|
||
3
|
||
3 2 2 6 1
|
||
16.79872974739004 0.00728382811200
|
||
5.38837854057112 0.05386799363000
|
||
2.23550875683068 0.20721391490000
|
||
1.05257303769065 0.42662690920000
|
||
0.53183338194602 0.38431002040000
|
||
0.27399214847659 0.08902827546000
|
||
1 0 0 6 1
|
||
8.10806549165274 0.00137481748800
|
||
0.90434367307066 -0.08666390043000
|
||
0.43085633779774 -0.31306273090000
|
||
0.13236560869700 0.78127873970000
|
||
0.07933911799378 0.43892479880000
|
||
0.04700287018062 0.02487178756000
|
||
2 1 1 6 1
|
||
4.35526947130500 -0.00166591357500
|
||
1.45088274128850 -0.01657464971000
|
||
0.62248241650500 -0.05958513378000
|
||
0.16124449421813 0.40531155540000
|
||
0.09036407588715 0.54339581890000
|
||
0.05133854531340 0.12049704910000
|
||
#
|
||
Cu GFN1-GTH-q19 GFN1-xTB-GTH-q19 GFN1-xTB-STO6G-GTH-q19 GFN1-UZH-q19 GFN1-xTB-UZH-q19 GFN1-xTB-STO6G-UZH-q19 GFN1-q19 GFN1-xTB-q19 GFN1-xTB-STO6G-q19
|
||
3
|
||
3 2 2 6 1
|
||
16.79872974739004 0.00728382811200
|
||
5.38837854057112 0.05386799363000
|
||
2.23550875683068 0.20721391490000
|
||
1.05257303769065 0.42662690920000
|
||
0.53183338194602 0.38431002040000
|
||
0.27399214847659 0.08902827546000
|
||
1 0 0 6 1
|
||
8.10806549165274 0.00137481748800
|
||
0.90434367307066 -0.08666390043000
|
||
0.43085633779774 -0.31306273090000
|
||
0.13236560869700 0.78127873970000
|
||
0.07933911799378 0.43892479880000
|
||
0.04700287018062 0.02487178756000
|
||
2 1 1 6 1
|
||
4.35526947130500 -0.00166591357500
|
||
1.45088274128850 -0.01657464971000
|
||
0.62248241650500 -0.05958513378000
|
||
0.16124449421813 0.40531155540000
|
||
0.09036407588715 0.54339581890000
|
||
0.05133854531340 0.12049704910000
|
||
#
|
||
Zn GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2
|
||
2
|
||
1 0 0 6 1
|
||
9.59214203546646 0.00137481748800
|
||
1.06987208846545 -0.08666390043000
|
||
0.50971901907941 -0.31306273090000
|
||
0.15659342176499 0.78127873970000
|
||
0.09386111761782 0.43892479880000
|
||
0.05560613777864 0.02487178756000
|
||
2 1 1 6 1
|
||
2.69495515620827 -0.00166591357500
|
||
0.89777772660240 -0.01657464971000
|
||
0.38517988589727 -0.05958513378000
|
||
0.09977492413876 0.40531155540000
|
||
0.05591551426440 0.54339581890000
|
||
0.03176728290090 0.12049704910000
|
||
#
|
||
Zn GFN1-GTH-q12 GFN1-xTB-GTH-q12 GFN1-xTB-STO6G-GTH-q12 GFN1-UZH-q12 GFN1-xTB-UZH-q12 GFN1-xTB-STO6G-UZH-q12 GFN1-q12 GFN1-xTB-q12 GFN1-xTB-STO6G-q12
|
||
2
|
||
1 0 0 6 1
|
||
9.59214203546646 0.00137481748800
|
||
1.06987208846545 -0.08666390043000
|
||
0.50971901907941 -0.31306273090000
|
||
0.15659342176499 0.78127873970000
|
||
0.09386111761782 0.43892479880000
|
||
0.05560613777864 0.02487178756000
|
||
2 1 1 6 1
|
||
2.69495515620827 -0.00166591357500
|
||
0.89777772660240 -0.01657464971000
|
||
0.38517988589727 -0.05958513378000
|
||
0.09977492413876 0.40531155540000
|
||
0.05591551426440 0.54339581890000
|
||
0.03176728290090 0.12049704910000
|
||
#
|
||
Zn GFN1-GTH-q20 GFN1-xTB-GTH-q20 GFN1-xTB-STO6G-GTH-q20 GFN1-UZH-q20 GFN1-xTB-UZH-q20 GFN1-xTB-STO6G-UZH-q20 GFN1-q20 GFN1-xTB-q20 GFN1-xTB-STO6G-q20
|
||
2
|
||
1 0 0 6 1
|
||
9.59214203546646 0.00137481748800
|
||
1.06987208846545 -0.08666390043000
|
||
0.50971901907941 -0.31306273090000
|
||
0.15659342176499 0.78127873970000
|
||
0.09386111761782 0.43892479880000
|
||
0.05560613777864 0.02487178756000
|
||
2 1 1 6 1
|
||
2.69495515620827 -0.00166591357500
|
||
0.89777772660240 -0.01657464971000
|
||
0.38517988589727 -0.05958513378000
|
||
0.09977492413876 0.40531155540000
|
||
0.05591551426440 0.54339581890000
|
||
0.03176728290090 0.12049704910000
|
||
#
|
||
Ga GFN1-GTH-q3 GFN1-xTB-GTH-q3 GFN1-xTB-STO6G-GTH-q3 GFN1-UZH-q3 GFN1-xTB-UZH-q3 GFN1-xTB-STO6G-UZH-q3 GFN1-q3 GFN1-xTB-q3 GFN1-xTB-STO6G-q3
|
||
3
|
||
1 0 0 6 1
|
||
12.83267044285240 0.00137481748800
|
||
1.43130865624382 -0.08666390043000
|
||
0.68191819576011 -0.31306273090000
|
||
0.20949562335490 0.78127873970000
|
||
0.12557036638258 0.43892479880000
|
||
0.07439164662853 0.02487178756000
|
||
2 1 1 6 1
|
||
5.24897346888571 -0.00166591357500
|
||
1.74860477994846 -0.01657464971000
|
||
0.75021619456846 -0.05958513378000
|
||
0.19433196446998 0.40531155540000
|
||
0.10890684032231 0.54339581890000
|
||
0.06187324666285 0.12049704910000
|
||
3 2 2 6 1
|
||
2.35432451074468 -0.00047498428760
|
||
0.68159522619514 -0.00356677789100
|
||
0.11225356640273 0.11086704810000
|
||
0.05595768239364 0.41596469300000
|
||
0.02999495460723 0.46216725170000
|
||
0.01642266774125 0.10812501960000
|
||
#
|
||
Ga GFN1-GTH-q13 GFN1-xTB-GTH-q13 GFN1-xTB-STO6G-GTH-q13 GFN1-UZH-q13 GFN1-xTB-UZH-q13 GFN1-xTB-STO6G-UZH-q13 GFN1-q13 GFN1-xTB-q13 GFN1-xTB-STO6G-q13
|
||
3
|
||
1 0 0 6 1
|
||
12.83267044285240 0.00137481748800
|
||
1.43130865624382 -0.08666390043000
|
||
0.68191819576011 -0.31306273090000
|
||
0.20949562335490 0.78127873970000
|
||
0.12557036638258 0.43892479880000
|
||
0.07439164662853 0.02487178756000
|
||
2 1 1 6 1
|
||
5.24897346888571 -0.00166591357500
|
||
1.74860477994846 -0.01657464971000
|
||
0.75021619456846 -0.05958513378000
|
||
0.19433196446998 0.40531155540000
|
||
0.10890684032231 0.54339581890000
|
||
0.06187324666285 0.12049704910000
|
||
3 2 2 6 1
|
||
2.35432451074468 -0.00047498428760
|
||
0.68159522619514 -0.00356677789100
|
||
0.11225356640273 0.11086704810000
|
||
0.05595768239364 0.41596469300000
|
||
0.02999495460723 0.46216725170000
|
||
0.01642266774125 0.10812501960000
|
||
#
|
||
Ga GFN1-GTH-q21 GFN1-xTB-GTH-q21 GFN1-xTB-STO6G-GTH-q21 GFN1-UZH-q21 GFN1-xTB-UZH-q21 GFN1-xTB-STO6G-UZH-q21 GFN1-q21 GFN1-xTB-q21 GFN1-xTB-STO6G-q21
|
||
3
|
||
1 0 0 6 1
|
||
12.83267044285240 0.00137481748800
|
||
1.43130865624382 -0.08666390043000
|
||
0.68191819576011 -0.31306273090000
|
||
0.20949562335490 0.78127873970000
|
||
0.12557036638258 0.43892479880000
|
||
0.07439164662853 0.02487178756000
|
||
2 1 1 6 1
|
||
5.24897346888571 -0.00166591357500
|
||
1.74860477994846 -0.01657464971000
|
||
0.75021619456846 -0.05958513378000
|
||
0.19433196446998 0.40531155540000
|
||
0.10890684032231 0.54339581890000
|
||
0.06187324666285 0.12049704910000
|
||
3 2 2 6 1
|
||
2.35432451074468 -0.00047498428760
|
||
0.68159522619514 -0.00356677789100
|
||
0.11225356640273 0.11086704810000
|
||
0.05595768239364 0.41596469300000
|
||
0.02999495460723 0.46216725170000
|
||
0.01642266774125 0.10812501960000
|
||
#
|
||
Ge GFN1-GTH-q4 GFN1-xTB-GTH-q4 GFN1-xTB-STO6G-GTH-q4 GFN1-UZH-q4 GFN1-xTB-UZH-q4 GFN1-xTB-STO6G-UZH-q4 GFN1-q4 GFN1-xTB-q4 GFN1-xTB-STO6G-q4
|
||
3
|
||
1 0 0 6 1
|
||
15.26454611670916 0.00137481748800
|
||
1.70255108535480 -0.08666390043000
|
||
0.81114619076040 -0.31306273090000
|
||
0.24919642549776 0.78127873970000
|
||
0.14936677888479 0.43892479880000
|
||
0.08848935423972 0.02487178756000
|
||
2 1 1 6 1
|
||
7.69541418008016 -0.00166591357500
|
||
2.56359421489472 -0.01657464971000
|
||
1.09987683801981 -0.05958513378000
|
||
0.28490617525308 0.40531155540000
|
||
0.15966612296517 0.54339581890000
|
||
0.09071111952828 0.12049704910000
|
||
3 2 2 6 1
|
||
2.74761914197359 -0.00047498428760
|
||
0.79545707570245 -0.00356677789100
|
||
0.13100574980013 0.11086704810000
|
||
0.06530552546327 0.41596469300000
|
||
0.03500567193067 0.46216725170000
|
||
0.01916610732386 0.10812501960000
|
||
#
|
||
Ge GFN1-GTH-q14 GFN1-xTB-GTH-q14 GFN1-xTB-STO6G-GTH-q14 GFN1-UZH-q14 GFN1-xTB-UZH-q14 GFN1-xTB-STO6G-UZH-q14 GFN1-q14 GFN1-xTB-q14 GFN1-xTB-STO6G-q14
|
||
3
|
||
1 0 0 6 1
|
||
15.26454611670916 0.00137481748800
|
||
1.70255108535480 -0.08666390043000
|
||
0.81114619076040 -0.31306273090000
|
||
0.24919642549776 0.78127873970000
|
||
0.14936677888479 0.43892479880000
|
||
0.08848935423972 0.02487178756000
|
||
2 1 1 6 1
|
||
7.69541418008016 -0.00166591357500
|
||
2.56359421489472 -0.01657464971000
|
||
1.09987683801981 -0.05958513378000
|
||
0.28490617525308 0.40531155540000
|
||
0.15966612296517 0.54339581890000
|
||
0.09071111952828 0.12049704910000
|
||
3 2 2 6 1
|
||
2.74761914197359 -0.00047498428760
|
||
0.79545707570245 -0.00356677789100
|
||
0.13100574980013 0.11086704810000
|
||
0.06530552546327 0.41596469300000
|
||
0.03500567193067 0.46216725170000
|
||
0.01916610732386 0.10812501960000
|
||
#
|
||
Ge GFN1-GTH-q22 GFN1-xTB-GTH-q22 GFN1-xTB-STO6G-GTH-q22 GFN1-UZH-q22 GFN1-xTB-UZH-q22 GFN1-xTB-STO6G-UZH-q22 GFN1-q22 GFN1-xTB-q22 GFN1-xTB-STO6G-q22
|
||
3
|
||
1 0 0 6 1
|
||
15.26454611670916 0.00137481748800
|
||
1.70255108535480 -0.08666390043000
|
||
0.81114619076040 -0.31306273090000
|
||
0.24919642549776 0.78127873970000
|
||
0.14936677888479 0.43892479880000
|
||
0.08848935423972 0.02487178756000
|
||
2 1 1 6 1
|
||
7.69541418008016 -0.00166591357500
|
||
2.56359421489472 -0.01657464971000
|
||
1.09987683801981 -0.05958513378000
|
||
0.28490617525308 0.40531155540000
|
||
0.15966612296517 0.54339581890000
|
||
0.09071111952828 0.12049704910000
|
||
3 2 2 6 1
|
||
2.74761914197359 -0.00047498428760
|
||
0.79545707570245 -0.00356677789100
|
||
0.13100574980013 0.11086704810000
|
||
0.06530552546327 0.41596469300000
|
||
0.03500567193067 0.46216725170000
|
||
0.01916610732386 0.10812501960000
|
||
#
|
||
As GFN1-GTH-q5 GFN1-xTB-GTH-q5 GFN1-xTB-STO6G-GTH-q5 GFN1-UZH-q5 GFN1-xTB-UZH-q5 GFN1-xTB-STO6G-UZH-q5 GFN1-q5 GFN1-xTB-q5 GFN1-xTB-STO6G-q5
|
||
3
|
||
1 0 0 6 1
|
||
16.58674202346056 0.00137481748800
|
||
1.85002393249220 -0.08666390043000
|
||
0.88140666002037 -0.31306273090000
|
||
0.27078150842463 0.78127873970000
|
||
0.16230474259076 0.43892479880000
|
||
0.09615419150853 0.02487178756000
|
||
2 1 1 6 1
|
||
9.42943599775557 -0.00166591357500
|
||
3.14125360999275 -0.01657464971000
|
||
1.34771410697657 -0.05958513378000
|
||
0.34910460724367 0.40531155540000
|
||
0.19564398384261 0.54339581890000
|
||
0.11115122277509 0.12049704910000
|
||
3 2 2 6 1
|
||
5.74602472463211 -0.00047498428760
|
||
1.66351877323389 -0.00356677789100
|
||
0.27396893038087 0.11086704810000
|
||
0.13657175342632 0.41596469300000
|
||
0.07320645476050 0.46216725170000
|
||
0.04008158367930 0.10812501960000
|
||
#
|
||
As GFN1-GTH-q15 GFN1-xTB-GTH-q15 GFN1-xTB-STO6G-GTH-q15 GFN1-UZH-q15 GFN1-xTB-UZH-q15 GFN1-xTB-STO6G-UZH-q15 GFN1-q15 GFN1-xTB-q15 GFN1-xTB-STO6G-q15
|
||
3
|
||
1 0 0 6 1
|
||
16.58674202346056 0.00137481748800
|
||
1.85002393249220 -0.08666390043000
|
||
0.88140666002037 -0.31306273090000
|
||
0.27078150842463 0.78127873970000
|
||
0.16230474259076 0.43892479880000
|
||
0.09615419150853 0.02487178756000
|
||
2 1 1 6 1
|
||
9.42943599775557 -0.00166591357500
|
||
3.14125360999275 -0.01657464971000
|
||
1.34771410697657 -0.05958513378000
|
||
0.34910460724367 0.40531155540000
|
||
0.19564398384261 0.54339581890000
|
||
0.11115122277509 0.12049704910000
|
||
3 2 2 6 1
|
||
5.74602472463211 -0.00047498428760
|
||
1.66351877323389 -0.00356677789100
|
||
0.27396893038087 0.11086704810000
|
||
0.13657175342632 0.41596469300000
|
||
0.07320645476050 0.46216725170000
|
||
0.04008158367930 0.10812501960000
|
||
#
|
||
As GFN1-GTH-q23 GFN1-xTB-GTH-q23 GFN1-xTB-STO6G-GTH-q23 GFN1-UZH-q23 GFN1-xTB-UZH-q23 GFN1-xTB-STO6G-UZH-q23 GFN1-q23 GFN1-xTB-q23 GFN1-xTB-STO6G-q23
|
||
3
|
||
1 0 0 6 1
|
||
16.58674202346056 0.00137481748800
|
||
1.85002393249220 -0.08666390043000
|
||
0.88140666002037 -0.31306273090000
|
||
0.27078150842463 0.78127873970000
|
||
0.16230474259076 0.43892479880000
|
||
0.09615419150853 0.02487178756000
|
||
2 1 1 6 1
|
||
9.42943599775557 -0.00166591357500
|
||
3.14125360999275 -0.01657464971000
|
||
1.34771410697657 -0.05958513378000
|
||
0.34910460724367 0.40531155540000
|
||
0.19564398384261 0.54339581890000
|
||
0.11115122277509 0.12049704910000
|
||
3 2 2 6 1
|
||
5.74602472463211 -0.00047498428760
|
||
1.66351877323389 -0.00356677789100
|
||
0.27396893038087 0.11086704810000
|
||
0.13657175342632 0.41596469300000
|
||
0.07320645476050 0.46216725170000
|
||
0.04008158367930 0.10812501960000
|
||
#
|
||
Se GFN1-GTH-q6 GFN1-xTB-GTH-q6 GFN1-xTB-STO6G-GTH-q6 GFN1-UZH-q6 GFN1-xTB-UZH-q6 GFN1-xTB-STO6G-UZH-q6 GFN1-q6 GFN1-xTB-q6 GFN1-xTB-STO6G-q6
|
||
3
|
||
1 0 0 6 1
|
||
29.96850343462770 0.00137481748800
|
||
3.34257616695415 -0.08666390043000
|
||
1.59250312573519 -0.31306273090000
|
||
0.48924113932558 0.78127873970000
|
||
0.29324807903251 0.43892479880000
|
||
0.17372894655271 0.02487178756000
|
||
2 1 1 6 1
|
||
10.52394782151605 -0.00166591357500
|
||
3.50587130487776 -0.01657464971000
|
||
1.50414859844411 -0.05958513378000
|
||
0.38962655579376 0.40531155540000
|
||
0.21835315262156 0.54339581890000
|
||
0.12405298355715 0.12049704910000
|
||
3 2 2 6 1
|
||
16.08984867802108 -0.00047498428760
|
||
4.65813612316020 -0.00356677789100
|
||
0.76715970493666 0.11086704810000
|
||
0.38242418917927 0.41596469300000
|
||
0.20499055186823 0.46216725170000
|
||
0.11223526648097 0.10812501960000
|
||
#
|
||
Se GFN1-GTH-q16 GFN1-xTB-GTH-q16 GFN1-xTB-STO6G-GTH-q16 GFN1-UZH-q16 GFN1-xTB-UZH-q16 GFN1-xTB-STO6G-UZH-q16 GFN1-q16 GFN1-xTB-q16 GFN1-xTB-STO6G-q16
|
||
3
|
||
1 0 0 6 1
|
||
29.96850343462770 0.00137481748800
|
||
3.34257616695415 -0.08666390043000
|
||
1.59250312573519 -0.31306273090000
|
||
0.48924113932558 0.78127873970000
|
||
0.29324807903251 0.43892479880000
|
||
0.17372894655271 0.02487178756000
|
||
2 1 1 6 1
|
||
10.52394782151605 -0.00166591357500
|
||
3.50587130487776 -0.01657464971000
|
||
1.50414859844411 -0.05958513378000
|
||
0.38962655579376 0.40531155540000
|
||
0.21835315262156 0.54339581890000
|
||
0.12405298355715 0.12049704910000
|
||
3 2 2 6 1
|
||
16.08984867802108 -0.00047498428760
|
||
4.65813612316020 -0.00356677789100
|
||
0.76715970493666 0.11086704810000
|
||
0.38242418917927 0.41596469300000
|
||
0.20499055186823 0.46216725170000
|
||
0.11223526648097 0.10812501960000
|
||
#
|
||
Se GFN1-GTH-q24 GFN1-xTB-GTH-q24 GFN1-xTB-STO6G-GTH-q24 GFN1-UZH-q24 GFN1-xTB-UZH-q24 GFN1-xTB-STO6G-UZH-q24 GFN1-q24 GFN1-xTB-q24 GFN1-xTB-STO6G-q24
|
||
3
|
||
1 0 0 6 1
|
||
29.96850343462770 0.00137481748800
|
||
3.34257616695415 -0.08666390043000
|
||
1.59250312573519 -0.31306273090000
|
||
0.48924113932558 0.78127873970000
|
||
0.29324807903251 0.43892479880000
|
||
0.17372894655271 0.02487178756000
|
||
2 1 1 6 1
|
||
10.52394782151605 -0.00166591357500
|
||
3.50587130487776 -0.01657464971000
|
||
1.50414859844411 -0.05958513378000
|
||
0.38962655579376 0.40531155540000
|
||
0.21835315262156 0.54339581890000
|
||
0.12405298355715 0.12049704910000
|
||
3 2 2 6 1
|
||
16.08984867802108 -0.00047498428760
|
||
4.65813612316020 -0.00356677789100
|
||
0.76715970493666 0.11086704810000
|
||
0.38242418917927 0.41596469300000
|
||
0.20499055186823 0.46216725170000
|
||
0.11223526648097 0.10812501960000
|
||
#
|
||
Br GFN1-GTH-q7 GFN1-xTB-GTH-q7 GFN1-xTB-STO6G-GTH-q7 GFN1-UZH-q7 GFN1-xTB-UZH-q7 GFN1-xTB-STO6G-UZH-q7 GFN1-q7 GFN1-xTB-q7 GFN1-xTB-STO6G-q7
|
||
3
|
||
1 0 0 6 1
|
||
26.93072273965026 0.00137481748800
|
||
3.00375333005091 -0.08666390043000
|
||
1.43107780589557 -0.31306273090000
|
||
0.43964883013757 0.78127873970000
|
||
0.26352275907226 0.43892479880000
|
||
0.15611877655714 0.02487178756000
|
||
2 1 1 6 1
|
||
11.47168189044446 -0.00166591357500
|
||
3.82159252786958 -0.01657464971000
|
||
1.63960469302507 -0.05958513378000
|
||
0.42471437334547 0.40531155540000
|
||
0.23801694469912 0.54339581890000
|
||
0.13522457437680 0.12049704910000
|
||
3 2 2 6 1
|
||
14.83853092270971 -0.00047498428760
|
||
4.29586991704418 -0.00356677789100
|
||
0.70749720722417 0.11086704810000
|
||
0.35268281699134 0.41596469300000
|
||
0.18904830639676 0.46216725170000
|
||
0.10350665849153 0.10812501960000
|
||
#
|
||
Br GFN1-GTH-q17 GFN1-xTB-GTH-q17 GFN1-xTB-STO6G-GTH-q17 GFN1-UZH-q17 GFN1-xTB-UZH-q17 GFN1-xTB-STO6G-UZH-q17 GFN1-q17 GFN1-xTB-q17 GFN1-xTB-STO6G-q17
|
||
3
|
||
1 0 0 6 1
|
||
26.93072273965026 0.00137481748800
|
||
3.00375333005091 -0.08666390043000
|
||
1.43107780589557 -0.31306273090000
|
||
0.43964883013757 0.78127873970000
|
||
0.26352275907226 0.43892479880000
|
||
0.15611877655714 0.02487178756000
|
||
2 1 1 6 1
|
||
11.47168189044446 -0.00166591357500
|
||
3.82159252786958 -0.01657464971000
|
||
1.63960469302507 -0.05958513378000
|
||
0.42471437334547 0.40531155540000
|
||
0.23801694469912 0.54339581890000
|
||
0.13522457437680 0.12049704910000
|
||
3 2 2 6 1
|
||
14.83853092270971 -0.00047498428760
|
||
4.29586991704418 -0.00356677789100
|
||
0.70749720722417 0.11086704810000
|
||
0.35268281699134 0.41596469300000
|
||
0.18904830639676 0.46216725170000
|
||
0.10350665849153 0.10812501960000
|
||
#
|
||
Br GFN1-GTH-q25 GFN1-xTB-GTH-q25 GFN1-xTB-STO6G-GTH-q25 GFN1-UZH-q25 GFN1-xTB-UZH-q25 GFN1-xTB-STO6G-UZH-q25 GFN1-q25 GFN1-xTB-q25 GFN1-xTB-STO6G-q25
|
||
3
|
||
1 0 0 6 1
|
||
26.93072273965026 0.00137481748800
|
||
3.00375333005091 -0.08666390043000
|
||
1.43107780589557 -0.31306273090000
|
||
0.43964883013757 0.78127873970000
|
||
0.26352275907226 0.43892479880000
|
||
0.15611877655714 0.02487178756000
|
||
2 1 1 6 1
|
||
11.47168189044446 -0.00166591357500
|
||
3.82159252786958 -0.01657464971000
|
||
1.63960469302507 -0.05958513378000
|
||
0.42471437334547 0.40531155540000
|
||
0.23801694469912 0.54339581890000
|
||
0.13522457437680 0.12049704910000
|
||
3 2 2 6 1
|
||
14.83853092270971 -0.00047498428760
|
||
4.29586991704418 -0.00356677789100
|
||
0.70749720722417 0.11086704810000
|
||
0.35268281699134 0.41596469300000
|
||
0.18904830639676 0.46216725170000
|
||
0.10350665849153 0.10812501960000
|
||
#
|
||
Kr GFN1-GTH-q8 GFN1-xTB-GTH-q8 GFN1-xTB-STO6G-GTH-q8 GFN1-UZH-q8 GFN1-xTB-UZH-q8 GFN1-xTB-STO6G-UZH-q8 GFN1-q8 GFN1-xTB-q8 GFN1-xTB-STO6G-q8
|
||
3
|
||
1 0 0 6 1
|
||
25.85681858368839 0.00137481748800
|
||
2.88397402758619 -0.08666390043000
|
||
1.37401136849939 -0.31306273090000
|
||
0.42211715412527 0.78127873970000
|
||
0.25301438211951 0.43892479880000
|
||
0.14989329926159 0.02487178756000
|
||
2 1 1 6 1
|
||
9.23169008794650 -0.00166591357500
|
||
3.07537797827980 -0.01657464971000
|
||
1.31945102185567 -0.05958513378000
|
||
0.34178348982006 0.40531155540000
|
||
0.19154110880397 0.54339581890000
|
||
0.10882025624864 0.12049704910000
|
||
3 2 2 6 1
|
||
10.60307485281153 -0.00047498428760
|
||
3.06967249828279 -0.00356677789100
|
||
0.50555178847740 0.11086704810000
|
||
0.25201432185826 0.41596469300000
|
||
0.13508704830438 0.46216725170000
|
||
0.07396209594243 0.10812501960000
|
||
#
|
||
Kr GFN1-GTH-q18 GFN1-xTB-GTH-q18 GFN1-xTB-STO6G-GTH-q18 GFN1-UZH-q18 GFN1-xTB-UZH-q18 GFN1-xTB-STO6G-UZH-q18 GFN1-q18 GFN1-xTB-q18 GFN1-xTB-STO6G-q18
|
||
3
|
||
1 0 0 6 1
|
||
25.85681858368839 0.00137481748800
|
||
2.88397402758619 -0.08666390043000
|
||
1.37401136849939 -0.31306273090000
|
||
0.42211715412527 0.78127873970000
|
||
0.25301438211951 0.43892479880000
|
||
0.14989329926159 0.02487178756000
|
||
2 1 1 6 1
|
||
9.23169008794650 -0.00166591357500
|
||
3.07537797827980 -0.01657464971000
|
||
1.31945102185567 -0.05958513378000
|
||
0.34178348982006 0.40531155540000
|
||
0.19154110880397 0.54339581890000
|
||
0.10882025624864 0.12049704910000
|
||
3 2 2 6 1
|
||
10.60307485281153 -0.00047498428760
|
||
3.06967249828279 -0.00356677789100
|
||
0.50555178847740 0.11086704810000
|
||
0.25201432185826 0.41596469300000
|
||
0.13508704830438 0.46216725170000
|
||
0.07396209594243 0.10812501960000
|
||
#
|
||
Kr GFN1-GTH-q26 GFN1-xTB-GTH-q26 GFN1-xTB-STO6G-GTH-q26 GFN1-UZH-q26 GFN1-xTB-UZH-q26 GFN1-xTB-STO6G-UZH-q26 GFN1-q26 GFN1-xTB-q26 GFN1-xTB-STO6G-q26
|
||
3
|
||
1 0 0 6 1
|
||
25.85681858368839 0.00137481748800
|
||
2.88397402758619 -0.08666390043000
|
||
1.37401136849939 -0.31306273090000
|
||
0.42211715412527 0.78127873970000
|
||
0.25301438211951 0.43892479880000
|
||
0.14989329926159 0.02487178756000
|
||
2 1 1 6 1
|
||
9.23169008794650 -0.00166591357500
|
||
3.07537797827980 -0.01657464971000
|
||
1.31945102185567 -0.05958513378000
|
||
0.34178348982006 0.40531155540000
|
||
0.19154110880397 0.54339581890000
|
||
0.10882025624864 0.12049704910000
|
||
3 2 2 6 1
|
||
10.60307485281153 -0.00047498428760
|
||
3.06967249828279 -0.00356677789100
|
||
0.50555178847740 0.11086704810000
|
||
0.25201432185826 0.41596469300000
|
||
0.13508704830438 0.46216725170000
|
||
0.07396209594243 0.10812501960000
|
||
#
|
||
Rb GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1
|
||
2
|
||
1 0 0 6 1
|
||
0.92410953304813 0.00269543958200
|
||
0.33277229594435 0.01850157487000
|
||
0.12110152163286 -0.09588628125000
|
||
0.06953590340277 -0.52006735600000
|
||
0.02404815500939 1.08761949000000
|
||
0.01450627187628 0.31039643430000
|
||
2 1 1 6 1
|
||
3.41202422115679 0.00011632463870
|
||
0.31596390523648 -0.02920771322000
|
||
0.15198750709588 -0.13810512330000
|
||
0.04879771921952 0.57061348770000
|
||
0.03005943321386 0.47688081400000
|
||
0.01863585262630 0.06021665516000
|
||
#
|
||
Rb GFN1-GTH-q9 GFN1-xTB-GTH-q9 GFN1-xTB-STO6G-GTH-q9 GFN1-UZH-q9 GFN1-xTB-UZH-q9 GFN1-xTB-STO6G-UZH-q9 GFN1-q9 GFN1-xTB-q9 GFN1-xTB-STO6G-q9
|
||
2
|
||
1 0 0 6 1
|
||
0.92410953304813 0.00269543958200
|
||
0.33277229594435 0.01850157487000
|
||
0.12110152163286 -0.09588628125000
|
||
0.06953590340277 -0.52006735600000
|
||
0.02404815500939 1.08761949000000
|
||
0.01450627187628 0.31039643430000
|
||
2 1 1 6 1
|
||
3.41202422115679 0.00011632463870
|
||
0.31596390523648 -0.02920771322000
|
||
0.15198750709588 -0.13810512330000
|
||
0.04879771921952 0.57061348770000
|
||
0.03005943321386 0.47688081400000
|
||
0.01863585262630 0.06021665516000
|
||
#
|
||
Sr GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2
|
||
3
|
||
1 0 0 6 1
|
||
3.00065180275034 0.00269543958200
|
||
1.08053618539912 0.01850157487000
|
||
0.39322557143722 -0.09588628125000
|
||
0.22578820631053 -0.52006735600000
|
||
0.07808613275933 1.08761949000000
|
||
0.04710293455491 0.31039643430000
|
||
2 1 1 6 1
|
||
2.01726007991543 0.00011632463870
|
||
0.18680446896466 -0.02920771322000
|
||
0.08985819291940 -0.13810512330000
|
||
0.02885023217657 0.57061348770000
|
||
0.01777176559041 0.47688081400000
|
||
0.01101790582995 0.06021665516000
|
||
3 2 2 6 1
|
||
4.89879078681494 -0.00047498428760
|
||
1.41823796982245 -0.00356677789100
|
||
0.23357304159691 0.11086704810000
|
||
0.11643466213363 0.41596469300000
|
||
0.06241238478818 0.46216725170000
|
||
0.03417167559467 0.10812501960000
|
||
#
|
||
Sr GFN1-GTH-q10 GFN1-xTB-GTH-q10 GFN1-xTB-STO6G-GTH-q10 GFN1-UZH-q10 GFN1-xTB-UZH-q10 GFN1-xTB-STO6G-UZH-q10 GFN1-q10 GFN1-xTB-q10 GFN1-xTB-STO6G-q10
|
||
3
|
||
1 0 0 6 1
|
||
3.00065180275034 0.00269543958200
|
||
1.08053618539912 0.01850157487000
|
||
0.39322557143722 -0.09588628125000
|
||
0.22578820631053 -0.52006735600000
|
||
0.07808613275933 1.08761949000000
|
||
0.04710293455491 0.31039643430000
|
||
2 1 1 6 1
|
||
2.01726007991543 0.00011632463870
|
||
0.18680446896466 -0.02920771322000
|
||
0.08985819291940 -0.13810512330000
|
||
0.02885023217657 0.57061348770000
|
||
0.01777176559041 0.47688081400000
|
||
0.01101790582995 0.06021665516000
|
||
3 2 2 6 1
|
||
4.89879078681494 -0.00047498428760
|
||
1.41823796982245 -0.00356677789100
|
||
0.23357304159691 0.11086704810000
|
||
0.11643466213363 0.41596469300000
|
||
0.06241238478818 0.46216725170000
|
||
0.03417167559467 0.10812501960000
|
||
#
|
||
Y GFN1-GTH-q3 GFN1-xTB-GTH-q3 GFN1-xTB-STO6G-GTH-q3 GFN1-UZH-q3 GFN1-xTB-UZH-q3 GFN1-xTB-STO6G-UZH-q3 GFN1-q3 GFN1-xTB-q3 GFN1-xTB-STO6G-q3
|
||
3
|
||
3 2 2 6 1
|
||
24.51512653180000 -0.00047498428760
|
||
7.09731948055000 -0.00356677789100
|
||
1.16887471181200 0.11086704810000
|
||
0.58267654184700 0.41596469300000
|
||
0.31233167057300 0.46216725170000
|
||
0.17100606812230 0.10812501960000
|
||
1 0 0 6 1
|
||
3.57867124482300 0.00269543958200
|
||
1.28868126989418 0.01850157487000
|
||
0.46897312242015 -0.09588628125000
|
||
0.26928208084759 -0.52006735600000
|
||
0.09312796562037 1.08761949000000
|
||
0.05617643382813 0.31039643430000
|
||
2 1 1 6 1
|
||
5.17255753666860 0.00011632463870
|
||
0.47899468861101 -0.02920771322000
|
||
0.23040988995141 -0.13810512330000
|
||
0.07397632430510 0.57061348770000
|
||
0.04556947364389 0.47688081400000
|
||
0.02825156379509 0.06021665516000
|
||
#
|
||
Y GFN1-GTH-q11 GFN1-xTB-GTH-q11 GFN1-xTB-STO6G-GTH-q11 GFN1-UZH-q11 GFN1-xTB-UZH-q11 GFN1-xTB-STO6G-UZH-q11 GFN1-q11 GFN1-xTB-q11 GFN1-xTB-STO6G-q11
|
||
3
|
||
3 2 2 6 1
|
||
24.51512653180000 -0.00047498428760
|
||
7.09731948055000 -0.00356677789100
|
||
1.16887471181200 0.11086704810000
|
||
0.58267654184700 0.41596469300000
|
||
0.31233167057300 0.46216725170000
|
||
0.17100606812230 0.10812501960000
|
||
1 0 0 6 1
|
||
3.57867124482300 0.00269543958200
|
||
1.28868126989418 0.01850157487000
|
||
0.46897312242015 -0.09588628125000
|
||
0.26928208084759 -0.52006735600000
|
||
0.09312796562037 1.08761949000000
|
||
0.05617643382813 0.31039643430000
|
||
2 1 1 6 1
|
||
5.17255753666860 0.00011632463870
|
||
0.47899468861101 -0.02920771322000
|
||
0.23040988995141 -0.13810512330000
|
||
0.07397632430510 0.57061348770000
|
||
0.04556947364389 0.47688081400000
|
||
0.02825156379509 0.06021665516000
|
||
#
|
||
Zr GFN1-GTH-q4 GFN1-xTB-GTH-q4 GFN1-xTB-STO6G-GTH-q4 GFN1-UZH-q4 GFN1-xTB-UZH-q4 GFN1-xTB-STO6G-UZH-q4 GFN1-q4 GFN1-xTB-q4 GFN1-xTB-STO6G-q4
|
||
3
|
||
3 2 2 6 1
|
||
21.93617594135032 -0.00047498428760
|
||
6.35069326015372 -0.00356677789100
|
||
1.04591103368132 0.11086704810000
|
||
0.52137993749588 0.41596469300000
|
||
0.27947489762526 0.46216725170000
|
||
0.15301651380438 0.10812501960000
|
||
1 0 0 6 1
|
||
3.91344370899865 0.00269543958200
|
||
1.40923299838378 0.01850157487000
|
||
0.51284395521930 -0.09588628125000
|
||
0.29447249918906 -0.52006735600000
|
||
0.10183976852193 1.08761949000000
|
||
0.06143154721929 0.31039643430000
|
||
2 1 1 6 1
|
||
5.71667930252460 0.00011632463870
|
||
0.52938203258061 -0.02920771322000
|
||
0.25464761670501 -0.13810512330000
|
||
0.08175818616494 0.57061348770000
|
||
0.05036310663733 0.47688081400000
|
||
0.03122345742245 0.06021665516000
|
||
#
|
||
Zr GFN1-GTH-q12 GFN1-xTB-GTH-q12 GFN1-xTB-STO6G-GTH-q12 GFN1-UZH-q12 GFN1-xTB-UZH-q12 GFN1-xTB-STO6G-UZH-q12 GFN1-q12 GFN1-xTB-q12 GFN1-xTB-STO6G-q12
|
||
3
|
||
3 2 2 6 1
|
||
21.93617594135032 -0.00047498428760
|
||
6.35069326015372 -0.00356677789100
|
||
1.04591103368132 0.11086704810000
|
||
0.52137993749588 0.41596469300000
|
||
0.27947489762526 0.46216725170000
|
||
0.15301651380438 0.10812501960000
|
||
1 0 0 6 1
|
||
3.91344370899865 0.00269543958200
|
||
1.40923299838378 0.01850157487000
|
||
0.51284395521930 -0.09588628125000
|
||
0.29447249918906 -0.52006735600000
|
||
0.10183976852193 1.08761949000000
|
||
0.06143154721929 0.31039643430000
|
||
2 1 1 6 1
|
||
5.71667930252460 0.00011632463870
|
||
0.52938203258061 -0.02920771322000
|
||
0.25464761670501 -0.13810512330000
|
||
0.08175818616494 0.57061348770000
|
||
0.05036310663733 0.47688081400000
|
||
0.03122345742245 0.06021665516000
|
||
#
|
||
Nb GFN1-GTH-q5 GFN1-xTB-GTH-q5 GFN1-xTB-STO6G-GTH-q5 GFN1-UZH-q5 GFN1-xTB-UZH-q5 GFN1-xTB-STO6G-UZH-q5 GFN1-q5 GFN1-xTB-q5 GFN1-xTB-STO6G-q5
|
||
3
|
||
3 2 2 6 1
|
||
20.28716659482042 -0.00047498428760
|
||
5.87329225047284 -0.00356677789100
|
||
0.96728670668875 0.11086704810000
|
||
0.48218621511133 0.41596469300000
|
||
0.25846591595331 0.46216725170000
|
||
0.14151379509391 0.10812501960000
|
||
1 0 0 6 1
|
||
3.00571007153844 0.00269543958200
|
||
1.08235767046980 0.01850157487000
|
||
0.39388844096206 -0.09588628125000
|
||
0.22616882276049 -0.52006735600000
|
||
0.07821776437608 1.08761949000000
|
||
0.04718233707122 0.31039643430000
|
||
2 1 1 6 1
|
||
5.44121765856000 0.00011632463870
|
||
0.50387343969600 -0.02920771322000
|
||
0.24237726753600 -0.13810512330000
|
||
0.07781861859840 0.57061348770000
|
||
0.04793632993440 0.47688081400000
|
||
0.02971893627360 0.06021665516000
|
||
#
|
||
Nb GFN1-GTH-q13 GFN1-xTB-GTH-q13 GFN1-xTB-STO6G-GTH-q13 GFN1-UZH-q13 GFN1-xTB-UZH-q13 GFN1-xTB-STO6G-UZH-q13 GFN1-q13 GFN1-xTB-q13 GFN1-xTB-STO6G-q13
|
||
3
|
||
3 2 2 6 1
|
||
20.28716659482042 -0.00047498428760
|
||
5.87329225047284 -0.00356677789100
|
||
0.96728670668875 0.11086704810000
|
||
0.48218621511133 0.41596469300000
|
||
0.25846591595331 0.46216725170000
|
||
0.14151379509391 0.10812501960000
|
||
1 0 0 6 1
|
||
3.00571007153844 0.00269543958200
|
||
1.08235767046980 0.01850157487000
|
||
0.39388844096206 -0.09588628125000
|
||
0.22616882276049 -0.52006735600000
|
||
0.07821776437608 1.08761949000000
|
||
0.04718233707122 0.31039643430000
|
||
2 1 1 6 1
|
||
5.44121765856000 0.00011632463870
|
||
0.50387343969600 -0.02920771322000
|
||
0.24237726753600 -0.13810512330000
|
||
0.07781861859840 0.57061348770000
|
||
0.04793632993440 0.47688081400000
|
||
0.02971893627360 0.06021665516000
|
||
#
|
||
Mo GFN1-GTH-q6 GFN1-xTB-GTH-q6 GFN1-xTB-STO6G-GTH-q6 GFN1-UZH-q6 GFN1-xTB-UZH-q6 GFN1-xTB-STO6G-UZH-q6 GFN1-q6 GFN1-xTB-q6 GFN1-xTB-STO6G-q6
|
||
3
|
||
3 2 2 6 1
|
||
16.57562524920042 -0.00047498428760
|
||
4.79877221236634 -0.00356677789100
|
||
0.79032140262995 0.11086704810000
|
||
0.39397014682456 0.41596469300000
|
||
0.21117952290229 0.46216725170000
|
||
0.11562381686497 0.10812501960000
|
||
1 0 0 6 1
|
||
4.71204153685036 0.00269543958200
|
||
1.69680846774814 0.01850157487000
|
||
0.61749757978103 -0.09588628125000
|
||
0.35456410027015 -0.52006735600000
|
||
0.12262172527872 1.08761949000000
|
||
0.07396759061710 0.31039643430000
|
||
2 1 1 6 1
|
||
5.62410302986160 0.00011632463870
|
||
0.52080918586356 -0.02920771322000
|
||
0.25052383680596 -0.13810512330000
|
||
0.08043418883462 0.57061348770000
|
||
0.04954752324608 0.47688081400000
|
||
0.03071782274280 0.06021665516000
|
||
#
|
||
Mo GFN1-GTH-q14 GFN1-xTB-GTH-q14 GFN1-xTB-STO6G-GTH-q14 GFN1-UZH-q14 GFN1-xTB-UZH-q14 GFN1-xTB-STO6G-UZH-q14 GFN1-q14 GFN1-xTB-q14 GFN1-xTB-STO6G-q14
|
||
3
|
||
3 2 2 6 1
|
||
16.57562524920042 -0.00047498428760
|
||
4.79877221236634 -0.00356677789100
|
||
0.79032140262995 0.11086704810000
|
||
0.39397014682456 0.41596469300000
|
||
0.21117952290229 0.46216725170000
|
||
0.11562381686497 0.10812501960000
|
||
1 0 0 6 1
|
||
4.71204153685036 0.00269543958200
|
||
1.69680846774814 0.01850157487000
|
||
0.61749757978103 -0.09588628125000
|
||
0.35456410027015 -0.52006735600000
|
||
0.12262172527872 1.08761949000000
|
||
0.07396759061710 0.31039643430000
|
||
2 1 1 6 1
|
||
5.62410302986160 0.00011632463870
|
||
0.52080918586356 -0.02920771322000
|
||
0.25052383680596 -0.13810512330000
|
||
0.08043418883462 0.57061348770000
|
||
0.04954752324608 0.47688081400000
|
||
0.03071782274280 0.06021665516000
|
||
#
|
||
Tc GFN1-GTH-q7 GFN1-xTB-GTH-q7 GFN1-xTB-STO6G-GTH-q7 GFN1-UZH-q7 GFN1-xTB-UZH-q7 GFN1-xTB-STO6G-UZH-q7 GFN1-q7 GFN1-xTB-q7 GFN1-xTB-STO6G-q7
|
||
3
|
||
3 2 2 6 1
|
||
20.83789243399182 -0.00047498428760
|
||
6.03273165706629 -0.00356677789100
|
||
0.99354516820286 0.11086704810000
|
||
0.49527588964586 0.41596469300000
|
||
0.26548236439599 0.46216725170000
|
||
0.14535540122422 0.10812501960000
|
||
1 0 0 6 1
|
||
4.51372547458298 0.00269543958200
|
||
1.62539475649068 0.01850157487000
|
||
0.59150891063961 -0.09588628125000
|
||
0.33964153313294 -0.52006735600000
|
||
0.11746093509563 1.08761949000000
|
||
0.07085451082104 0.31039643430000
|
||
2 1 1 6 1
|
||
5.90409902187500 0.00011632463870
|
||
0.54673767328125 -0.02920771322000
|
||
0.26299616703125 -0.13810512330000
|
||
0.08443860525000 0.57061348770000
|
||
0.05201424689062 0.47688081400000
|
||
0.03224710967187 0.06021665516000
|
||
#
|
||
Tc GFN1-GTH-q15 GFN1-xTB-GTH-q15 GFN1-xTB-STO6G-GTH-q15 GFN1-UZH-q15 GFN1-xTB-UZH-q15 GFN1-xTB-STO6G-UZH-q15 GFN1-q15 GFN1-xTB-q15 GFN1-xTB-STO6G-q15
|
||
3
|
||
3 2 2 6 1
|
||
20.83789243399182 -0.00047498428760
|
||
6.03273165706629 -0.00356677789100
|
||
0.99354516820286 0.11086704810000
|
||
0.49527588964586 0.41596469300000
|
||
0.26548236439599 0.46216725170000
|
||
0.14535540122422 0.10812501960000
|
||
1 0 0 6 1
|
||
4.51372547458298 0.00269543958200
|
||
1.62539475649068 0.01850157487000
|
||
0.59150891063961 -0.09588628125000
|
||
0.33964153313294 -0.52006735600000
|
||
0.11746093509563 1.08761949000000
|
||
0.07085451082104 0.31039643430000
|
||
2 1 1 6 1
|
||
5.90409902187500 0.00011632463870
|
||
0.54673767328125 -0.02920771322000
|
||
0.26299616703125 -0.13810512330000
|
||
0.08443860525000 0.57061348770000
|
||
0.05201424689062 0.47688081400000
|
||
0.03224710967187 0.06021665516000
|
||
#
|
||
Ru GFN1-GTH-q8 GFN1-xTB-GTH-q8 GFN1-xTB-STO6G-GTH-q8 GFN1-UZH-q8 GFN1-xTB-UZH-q8 GFN1-xTB-STO6G-UZH-q8 GFN1-q8 GFN1-xTB-q8 GFN1-xTB-STO6G-q8
|
||
3
|
||
3 2 2 6 1
|
||
25.65105877898163 -0.00047498428760
|
||
7.42618068614277 -0.00356677789100
|
||
1.22303565919035 0.11086704810000
|
||
0.60967542650304 0.41596469300000
|
||
0.32680386250559 0.46216725170000
|
||
0.17892980072029 0.10812501960000
|
||
1 0 0 6 1
|
||
5.00330228180077 0.00269543958200
|
||
1.80169160481081 0.01850157487000
|
||
0.65566634456919 -0.09588628125000
|
||
0.37648041895489 -0.52006735600000
|
||
0.13020122023276 1.08761949000000
|
||
0.07853967585379 0.31039643430000
|
||
2 1 1 6 1
|
||
7.09209821066060 0.00011632463870
|
||
0.65675004094821 -0.02920771322000
|
||
0.31591520377661 -0.13810512330000
|
||
0.10142900364398 0.57061348770000
|
||
0.06248034559297 0.47688081400000
|
||
0.03873574409161 0.06021665516000
|
||
#
|
||
Ru GFN1-GTH-q16 GFN1-xTB-GTH-q16 GFN1-xTB-STO6G-GTH-q16 GFN1-UZH-q16 GFN1-xTB-UZH-q16 GFN1-xTB-STO6G-UZH-q16 GFN1-q16 GFN1-xTB-q16 GFN1-xTB-STO6G-q16
|
||
3
|
||
3 2 2 6 1
|
||
25.65105877898163 -0.00047498428760
|
||
7.42618068614277 -0.00356677789100
|
||
1.22303565919035 0.11086704810000
|
||
0.60967542650304 0.41596469300000
|
||
0.32680386250559 0.46216725170000
|
||
0.17892980072029 0.10812501960000
|
||
1 0 0 6 1
|
||
5.00330228180077 0.00269543958200
|
||
1.80169160481081 0.01850157487000
|
||
0.65566634456919 -0.09588628125000
|
||
0.37648041895489 -0.52006735600000
|
||
0.13020122023276 1.08761949000000
|
||
0.07853967585379 0.31039643430000
|
||
2 1 1 6 1
|
||
7.09209821066060 0.00011632463870
|
||
0.65675004094821 -0.02920771322000
|
||
0.31591520377661 -0.13810512330000
|
||
0.10142900364398 0.57061348770000
|
||
0.06248034559297 0.47688081400000
|
||
0.03873574409161 0.06021665516000
|
||
#
|
||
Rh GFN1-GTH-q9 GFN1-xTB-GTH-q9 GFN1-xTB-STO6G-GTH-q9 GFN1-UZH-q9 GFN1-xTB-UZH-q9 GFN1-xTB-STO6G-UZH-q9 GFN1-q9 GFN1-xTB-q9 GFN1-xTB-STO6G-q9
|
||
3
|
||
3 2 2 6 1
|
||
27.50799222183461 -0.00047498428760
|
||
7.96377733615189 -0.00356677789100
|
||
1.31157375178609 0.11086704810000
|
||
0.65381109741292 0.41596469300000
|
||
0.35046187314636 0.46216725170000
|
||
0.19188290077528 0.10812501960000
|
||
1 0 0 6 1
|
||
5.64051319200000 0.00269543958200
|
||
2.03115156600000 0.01850157487000
|
||
0.73917074320000 -0.09588628125000
|
||
0.42442823760000 -0.52006735600000
|
||
0.14678339604000 1.08761949000000
|
||
0.08854233720000 0.31039643430000
|
||
2 1 1 6 1
|
||
8.16522724887660 0.00011632463870
|
||
0.75612508044381 -0.02920771322000
|
||
0.36371738709621 -0.13810512330000
|
||
0.11677656453422 0.57061348770000
|
||
0.07193445510781 0.47688081400000
|
||
0.04459697874557 0.06021665516000
|
||
#
|
||
Rh GFN1-GTH-q17 GFN1-xTB-GTH-q17 GFN1-xTB-STO6G-GTH-q17 GFN1-UZH-q17 GFN1-xTB-UZH-q17 GFN1-xTB-STO6G-UZH-q17 GFN1-q17 GFN1-xTB-q17 GFN1-xTB-STO6G-q17
|
||
3
|
||
3 2 2 6 1
|
||
27.50799222183461 -0.00047498428760
|
||
7.96377733615189 -0.00356677789100
|
||
1.31157375178609 0.11086704810000
|
||
0.65381109741292 0.41596469300000
|
||
0.35046187314636 0.46216725170000
|
||
0.19188290077528 0.10812501960000
|
||
1 0 0 6 1
|
||
5.64051319200000 0.00269543958200
|
||
2.03115156600000 0.01850157487000
|
||
0.73917074320000 -0.09588628125000
|
||
0.42442823760000 -0.52006735600000
|
||
0.14678339604000 1.08761949000000
|
||
0.08854233720000 0.31039643430000
|
||
2 1 1 6 1
|
||
8.16522724887660 0.00011632463870
|
||
0.75612508044381 -0.02920771322000
|
||
0.36371738709621 -0.13810512330000
|
||
0.11677656453422 0.57061348770000
|
||
0.07193445510781 0.47688081400000
|
||
0.04459697874557 0.06021665516000
|
||
#
|
||
Pd GFN1-GTH-q10 GFN1-xTB-GTH-q10 GFN1-xTB-STO6G-GTH-q10 GFN1-UZH-q10 GFN1-xTB-UZH-q10 GFN1-xTB-STO6G-UZH-q10 GFN1-q10 GFN1-xTB-q10 GFN1-xTB-STO6G-q10
|
||
3
|
||
3 2 2 6 1
|
||
29.63878025684090 -0.00047498428760
|
||
8.58065701695452 -0.00356677789100
|
||
1.41316915848814 0.11086704810000
|
||
0.70445575560124 0.41596469300000
|
||
0.37760889136579 0.46216725170000
|
||
0.20674628250801 0.10812501960000
|
||
1 0 0 6 1
|
||
6.06105396216498 0.00269543958200
|
||
2.18258850352883 0.01850157487000
|
||
0.79428123103108 -0.09588628125000
|
||
0.45607241107223 -0.52006735600000
|
||
0.15772715245309 1.08761949000000
|
||
0.09514380437343 0.31039643430000
|
||
2 1 1 6 1
|
||
9.07814265603500 0.00011632463870
|
||
0.84066384643725 -0.02920771322000
|
||
0.40438290642725 -0.13810512330000
|
||
0.12983279943240 0.57061348770000
|
||
0.07997710601903 0.47688081400000
|
||
0.04958315583148 0.06021665516000
|
||
#
|
||
Pd GFN1-GTH-q18 GFN1-xTB-GTH-q18 GFN1-xTB-STO6G-GTH-q18 GFN1-UZH-q18 GFN1-xTB-UZH-q18 GFN1-xTB-STO6G-UZH-q18 GFN1-q18 GFN1-xTB-q18 GFN1-xTB-STO6G-q18
|
||
3
|
||
3 2 2 6 1
|
||
29.63878025684090 -0.00047498428760
|
||
8.58065701695452 -0.00356677789100
|
||
1.41316915848814 0.11086704810000
|
||
0.70445575560124 0.41596469300000
|
||
0.37760889136579 0.46216725170000
|
||
0.20674628250801 0.10812501960000
|
||
1 0 0 6 1
|
||
6.06105396216498 0.00269543958200
|
||
2.18258850352883 0.01850157487000
|
||
0.79428123103108 -0.09588628125000
|
||
0.45607241107223 -0.52006735600000
|
||
0.15772715245309 1.08761949000000
|
||
0.09514380437343 0.31039643430000
|
||
2 1 1 6 1
|
||
9.07814265603500 0.00011632463870
|
||
0.84066384643725 -0.02920771322000
|
||
0.40438290642725 -0.13810512330000
|
||
0.12983279943240 0.57061348770000
|
||
0.07997710601903 0.47688081400000
|
||
0.04958315583148 0.06021665516000
|
||
#
|
||
Ag GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1
|
||
3
|
||
3 2 2 6 1
|
||
34.29425160288705 -0.00047498428760
|
||
9.92845211940181 -0.00356677789100
|
||
1.63514079387416 0.11086704810000
|
||
0.81510719119809 0.41596469300000
|
||
0.43692129756240 0.46216725170000
|
||
0.23922067537361 0.10812501960000
|
||
1 0 0 6 1
|
||
5.61169886052686 0.00269543958200
|
||
2.02077551110877 0.01850157487000
|
||
0.73539471962115 -0.09588628125000
|
||
0.42226006326755 -0.52006735600000
|
||
0.14603355905101 1.08761949000000
|
||
0.08809002228349 0.31039643430000
|
||
2 1 1 6 1
|
||
9.91661918272560 0.00011632463870
|
||
0.91830934384596 -0.02920771322000
|
||
0.44173257008436 -0.13810512330000
|
||
0.14182443239558 0.57061348770000
|
||
0.08736396130544 0.47688081400000
|
||
0.05416276135864 0.06021665516000
|
||
#
|
||
Ag GFN1-GTH-q11 GFN1-xTB-GTH-q11 GFN1-xTB-STO6G-GTH-q11 GFN1-UZH-q11 GFN1-xTB-UZH-q11 GFN1-xTB-STO6G-UZH-q11 GFN1-q11 GFN1-xTB-q11 GFN1-xTB-STO6G-q11
|
||
3
|
||
3 2 2 6 1
|
||
34.29425160288705 -0.00047498428760
|
||
9.92845211940181 -0.00356677789100
|
||
1.63514079387416 0.11086704810000
|
||
0.81510719119809 0.41596469300000
|
||
0.43692129756240 0.46216725170000
|
||
0.23922067537361 0.10812501960000
|
||
1 0 0 6 1
|
||
5.61169886052686 0.00269543958200
|
||
2.02077551110877 0.01850157487000
|
||
0.73539471962115 -0.09588628125000
|
||
0.42226006326755 -0.52006735600000
|
||
0.14603355905101 1.08761949000000
|
||
0.08809002228349 0.31039643430000
|
||
2 1 1 6 1
|
||
9.91661918272560 0.00011632463870
|
||
0.91830934384596 -0.02920771322000
|
||
0.44173257008436 -0.13810512330000
|
||
0.14182443239558 0.57061348770000
|
||
0.08736396130544 0.47688081400000
|
||
0.05416276135864 0.06021665516000
|
||
#
|
||
Ag GFN1-GTH-q19 GFN1-xTB-GTH-q19 GFN1-xTB-STO6G-GTH-q19 GFN1-UZH-q19 GFN1-xTB-UZH-q19 GFN1-xTB-STO6G-UZH-q19 GFN1-q19 GFN1-xTB-q19 GFN1-xTB-STO6G-q19
|
||
3
|
||
3 2 2 6 1
|
||
34.29425160288705 -0.00047498428760
|
||
9.92845211940181 -0.00356677789100
|
||
1.63514079387416 0.11086704810000
|
||
0.81510719119809 0.41596469300000
|
||
0.43692129756240 0.46216725170000
|
||
0.23922067537361 0.10812501960000
|
||
1 0 0 6 1
|
||
5.61169886052686 0.00269543958200
|
||
2.02077551110877 0.01850157487000
|
||
0.73539471962115 -0.09588628125000
|
||
0.42226006326755 -0.52006735600000
|
||
0.14603355905101 1.08761949000000
|
||
0.08809002228349 0.31039643430000
|
||
2 1 1 6 1
|
||
9.91661918272560 0.00011632463870
|
||
0.91830934384596 -0.02920771322000
|
||
0.44173257008436 -0.13810512330000
|
||
0.14182443239558 0.57061348770000
|
||
0.08736396130544 0.47688081400000
|
||
0.05416276135864 0.06021665516000
|
||
#
|
||
Cd GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2
|
||
2
|
||
1 0 0 6 1
|
||
5.53115992582559 0.00269543958200
|
||
1.99177340123435 0.01850157487000
|
||
0.72484035653516 -0.09588628125000
|
||
0.41619979943164 -0.52006735600000
|
||
0.14393768976634 1.08761949000000
|
||
0.08682575691059 0.31039643430000
|
||
2 1 1 6 1
|
||
5.36719849283995 0.00011632463870
|
||
0.49701903798389 -0.02920771322000
|
||
0.23908010791874 -0.13810512330000
|
||
0.07676001929442 0.57061348770000
|
||
0.04728423193500 0.47688081400000
|
||
0.02931465712009 0.06021665516000
|
||
#
|
||
Cd GFN1-GTH-q12 GFN1-xTB-GTH-q12 GFN1-xTB-STO6G-GTH-q12 GFN1-UZH-q12 GFN1-xTB-UZH-q12 GFN1-xTB-STO6G-UZH-q12 GFN1-q12 GFN1-xTB-q12 GFN1-xTB-STO6G-q12
|
||
2
|
||
1 0 0 6 1
|
||
5.53115992582559 0.00269543958200
|
||
1.99177340123435 0.01850157487000
|
||
0.72484035653516 -0.09588628125000
|
||
0.41619979943164 -0.52006735600000
|
||
0.14393768976634 1.08761949000000
|
||
0.08682575691059 0.31039643430000
|
||
2 1 1 6 1
|
||
5.36719849283995 0.00011632463870
|
||
0.49701903798389 -0.02920771322000
|
||
0.23908010791874 -0.13810512330000
|
||
0.07676001929442 0.57061348770000
|
||
0.04728423193500 0.47688081400000
|
||
0.02931465712009 0.06021665516000
|
||
#
|
||
Cd GFN1-GTH-q20 GFN1-xTB-GTH-q20 GFN1-xTB-STO6G-GTH-q20 GFN1-UZH-q20 GFN1-xTB-UZH-q20 GFN1-xTB-STO6G-UZH-q20 GFN1-q20 GFN1-xTB-q20 GFN1-xTB-STO6G-q20
|
||
2
|
||
1 0 0 6 1
|
||
5.53115992582559 0.00269543958200
|
||
1.99177340123435 0.01850157487000
|
||
0.72484035653516 -0.09588628125000
|
||
0.41619979943164 -0.52006735600000
|
||
0.14393768976634 1.08761949000000
|
||
0.08682575691059 0.31039643430000
|
||
2 1 1 6 1
|
||
5.36719849283995 0.00011632463870
|
||
0.49701903798389 -0.02920771322000
|
||
0.23908010791874 -0.13810512330000
|
||
0.07676001929442 0.57061348770000
|
||
0.04728423193500 0.47688081400000
|
||
0.02931465712009 0.06021665516000
|
||
#
|
||
In GFN1-GTH-q3 GFN1-xTB-GTH-q3 GFN1-xTB-STO6G-GTH-q3 GFN1-UZH-q3 GFN1-xTB-UZH-q3 GFN1-xTB-STO6G-UZH-q3 GFN1-q3 GFN1-xTB-q3 GFN1-xTB-STO6G-q3
|
||
3
|
||
1 0 0 6 1
|
||
6.98792696773482 0.00269543958200
|
||
2.51635592728319 0.01850157487000
|
||
0.91574489666895 -0.09588628125000
|
||
0.52581625579739 -0.52006735600000
|
||
0.18184722146531 1.08761949000000
|
||
0.10969345604646 0.31039643430000
|
||
2 1 1 6 1
|
||
9.98930235409166 0.00011632463870
|
||
0.92504002838430 -0.02920771322000
|
||
0.44497021826846 -0.13810512330000
|
||
0.14286392471991 0.57061348770000
|
||
0.08800428939043 0.47688081400000
|
||
0.05455974355518 0.06021665516000
|
||
3 2 2 6 1
|
||
0.38781162917295 -0.00409737701900
|
||
0.14996425789582 -0.02508271857000
|
||
0.04046856459082 0.26484585550000
|
||
0.02406238751771 0.50974370540000
|
||
0.01491009408224 0.26544834670000
|
||
0.00926923869461 0.02623132212000
|
||
#
|
||
In GFN1-GTH-q13 GFN1-xTB-GTH-q13 GFN1-xTB-STO6G-GTH-q13 GFN1-UZH-q13 GFN1-xTB-UZH-q13 GFN1-xTB-STO6G-UZH-q13 GFN1-q13 GFN1-xTB-q13 GFN1-xTB-STO6G-q13
|
||
3
|
||
1 0 0 6 1
|
||
6.98792696773482 0.00269543958200
|
||
2.51635592728319 0.01850157487000
|
||
0.91574489666895 -0.09588628125000
|
||
0.52581625579739 -0.52006735600000
|
||
0.18184722146531 1.08761949000000
|
||
0.10969345604646 0.31039643430000
|
||
2 1 1 6 1
|
||
9.98930235409166 0.00011632463870
|
||
0.92504002838430 -0.02920771322000
|
||
0.44497021826846 -0.13810512330000
|
||
0.14286392471991 0.57061348770000
|
||
0.08800428939043 0.47688081400000
|
||
0.05455974355518 0.06021665516000
|
||
3 2 2 6 1
|
||
0.38781162917295 -0.00409737701900
|
||
0.14996425789582 -0.02508271857000
|
||
0.04046856459082 0.26484585550000
|
||
0.02406238751771 0.50974370540000
|
||
0.01491009408224 0.26544834670000
|
||
0.00926923869461 0.02623132212000
|
||
#
|
||
In GFN1-GTH-q21 GFN1-xTB-GTH-q21 GFN1-xTB-STO6G-GTH-q21 GFN1-UZH-q21 GFN1-xTB-UZH-q21 GFN1-xTB-STO6G-UZH-q21 GFN1-q21 GFN1-xTB-q21 GFN1-xTB-STO6G-q21
|
||
3
|
||
1 0 0 6 1
|
||
6.98792696773482 0.00269543958200
|
||
2.51635592728319 0.01850157487000
|
||
0.91574489666895 -0.09588628125000
|
||
0.52581625579739 -0.52006735600000
|
||
0.18184722146531 1.08761949000000
|
||
0.10969345604646 0.31039643430000
|
||
2 1 1 6 1
|
||
9.98930235409166 0.00011632463870
|
||
0.92504002838430 -0.02920771322000
|
||
0.44497021826846 -0.13810512330000
|
||
0.14286392471991 0.57061348770000
|
||
0.08800428939043 0.47688081400000
|
||
0.05455974355518 0.06021665516000
|
||
3 2 2 6 1
|
||
0.38781162917295 -0.00409737701900
|
||
0.14996425789582 -0.02508271857000
|
||
0.04046856459082 0.26484585550000
|
||
0.02406238751771 0.50974370540000
|
||
0.01491009408224 0.26544834670000
|
||
0.00926923869461 0.02623132212000
|
||
#
|
||
Sn GFN1-GTH-q4 GFN1-xTB-GTH-q4 GFN1-xTB-STO6G-GTH-q4 GFN1-UZH-q4 GFN1-xTB-UZH-q4 GFN1-xTB-STO6G-UZH-q4 GFN1-q4 GFN1-xTB-q4 GFN1-xTB-STO6G-q4
|
||
3
|
||
1 0 0 6 1
|
||
8.63132218707010 0.00269543958200
|
||
3.10814335152750 0.01850157487000
|
||
1.13110644699211 -0.09588628125000
|
||
0.64947580819627 -0.52006735600000
|
||
0.22461338885449 1.08761949000000
|
||
0.13549076361586 0.31039643430000
|
||
2 1 1 6 1
|
||
13.55130723525766 0.00011632463870
|
||
1.25489260262631 -0.02920771322000
|
||
0.60363856499205 -0.13810512330000
|
||
0.19380662113218 0.57061348770000
|
||
0.11938503023304 0.47688081400000
|
||
0.07401476313211 0.06021665516000
|
||
3 2 2 6 1
|
||
2.11225869325294 -0.00409737701900
|
||
0.81679682502871 -0.02508271857000
|
||
0.22041648813553 0.26484585550000
|
||
0.13105844021001 0.50974370540000
|
||
0.08120946736332 0.26544834670000
|
||
0.05048592806326 0.02623132212000
|
||
#
|
||
Sn GFN1-GTH-q14 GFN1-xTB-GTH-q14 GFN1-xTB-STO6G-GTH-q14 GFN1-UZH-q14 GFN1-xTB-UZH-q14 GFN1-xTB-STO6G-UZH-q14 GFN1-q14 GFN1-xTB-q14 GFN1-xTB-STO6G-q14
|
||
3
|
||
1 0 0 6 1
|
||
8.63132218707010 0.00269543958200
|
||
3.10814335152750 0.01850157487000
|
||
1.13110644699211 -0.09588628125000
|
||
0.64947580819627 -0.52006735600000
|
||
0.22461338885449 1.08761949000000
|
||
0.13549076361586 0.31039643430000
|
||
2 1 1 6 1
|
||
13.55130723525766 0.00011632463870
|
||
1.25489260262631 -0.02920771322000
|
||
0.60363856499205 -0.13810512330000
|
||
0.19380662113218 0.57061348770000
|
||
0.11938503023304 0.47688081400000
|
||
0.07401476313211 0.06021665516000
|
||
3 2 2 6 1
|
||
2.11225869325294 -0.00409737701900
|
||
0.81679682502871 -0.02508271857000
|
||
0.22041648813553 0.26484585550000
|
||
0.13105844021001 0.50974370540000
|
||
0.08120946736332 0.26544834670000
|
||
0.05048592806326 0.02623132212000
|
||
#
|
||
Sn GFN1-GTH-q22 GFN1-xTB-GTH-q22 GFN1-xTB-STO6G-GTH-q22 GFN1-UZH-q22 GFN1-xTB-UZH-q22 GFN1-xTB-STO6G-UZH-q22 GFN1-q22 GFN1-xTB-q22 GFN1-xTB-STO6G-q22
|
||
3
|
||
1 0 0 6 1
|
||
8.63132218707010 0.00269543958200
|
||
3.10814335152750 0.01850157487000
|
||
1.13110644699211 -0.09588628125000
|
||
0.64947580819627 -0.52006735600000
|
||
0.22461338885449 1.08761949000000
|
||
0.13549076361586 0.31039643430000
|
||
2 1 1 6 1
|
||
13.55130723525766 0.00011632463870
|
||
1.25489260262631 -0.02920771322000
|
||
0.60363856499205 -0.13810512330000
|
||
0.19380662113218 0.57061348770000
|
||
0.11938503023304 0.47688081400000
|
||
0.07401476313211 0.06021665516000
|
||
3 2 2 6 1
|
||
2.11225869325294 -0.00409737701900
|
||
0.81679682502871 -0.02508271857000
|
||
0.22041648813553 0.26484585550000
|
||
0.13105844021001 0.50974370540000
|
||
0.08120946736332 0.26544834670000
|
||
0.05048592806326 0.02623132212000
|
||
#
|
||
Sb GFN1-GTH-q5 GFN1-xTB-GTH-q5 GFN1-xTB-STO6G-GTH-q5 GFN1-UZH-q5 GFN1-xTB-UZH-q5 GFN1-xTB-STO6G-UZH-q5 GFN1-q5 GFN1-xTB-q5 GFN1-xTB-STO6G-q5
|
||
3
|
||
1 0 0 6 1
|
||
10.75492878916799 0.00269543958200
|
||
3.87285513015374 0.01850157487000
|
||
1.40939812310475 -0.09588628125000
|
||
0.80926953206567 -0.52006735600000
|
||
0.27987612440681 1.08761949000000
|
||
0.16882622183441 0.31039643430000
|
||
2 1 1 6 1
|
||
16.29096694503978 0.00011632463870
|
||
1.50859349242489 -0.02920771322000
|
||
0.72567581402414 -0.13810512330000
|
||
0.23298839025504 0.57061348770000
|
||
0.14352103066476 0.47688081400000
|
||
0.08897828369599 0.06021665516000
|
||
3 2 2 6 1
|
||
1.01192746443388 -0.00409737701900
|
||
0.39130582951279 -0.02508271857000
|
||
0.10559572966648 0.26484585550000
|
||
0.06278664422971 0.50974370540000
|
||
0.03890531527198 0.26544834670000
|
||
0.02418647741294 0.02623132212000
|
||
#
|
||
Sb GFN1-GTH-q15 GFN1-xTB-GTH-q15 GFN1-xTB-STO6G-GTH-q15 GFN1-UZH-q15 GFN1-xTB-UZH-q15 GFN1-xTB-STO6G-UZH-q15 GFN1-q15 GFN1-xTB-q15 GFN1-xTB-STO6G-q15
|
||
3
|
||
1 0 0 6 1
|
||
10.75492878916799 0.00269543958200
|
||
3.87285513015374 0.01850157487000
|
||
1.40939812310475 -0.09588628125000
|
||
0.80926953206567 -0.52006735600000
|
||
0.27987612440681 1.08761949000000
|
||
0.16882622183441 0.31039643430000
|
||
2 1 1 6 1
|
||
16.29096694503978 0.00011632463870
|
||
1.50859349242489 -0.02920771322000
|
||
0.72567581402414 -0.13810512330000
|
||
0.23298839025504 0.57061348770000
|
||
0.14352103066476 0.47688081400000
|
||
0.08897828369599 0.06021665516000
|
||
3 2 2 6 1
|
||
1.01192746443388 -0.00409737701900
|
||
0.39130582951279 -0.02508271857000
|
||
0.10559572966648 0.26484585550000
|
||
0.06278664422971 0.50974370540000
|
||
0.03890531527198 0.26544834670000
|
||
0.02418647741294 0.02623132212000
|
||
#
|
||
Sb GFN1-GTH-q23 GFN1-xTB-GTH-q23 GFN1-xTB-STO6G-GTH-q23 GFN1-UZH-q23 GFN1-xTB-UZH-q23 GFN1-xTB-STO6G-UZH-q23 GFN1-q23 GFN1-xTB-q23 GFN1-xTB-STO6G-q23
|
||
3
|
||
1 0 0 6 1
|
||
10.75492878916799 0.00269543958200
|
||
3.87285513015374 0.01850157487000
|
||
1.40939812310475 -0.09588628125000
|
||
0.80926953206567 -0.52006735600000
|
||
0.27987612440681 1.08761949000000
|
||
0.16882622183441 0.31039643430000
|
||
2 1 1 6 1
|
||
16.29096694503978 0.00011632463870
|
||
1.50859349242489 -0.02920771322000
|
||
0.72567581402414 -0.13810512330000
|
||
0.23298839025504 0.57061348770000
|
||
0.14352103066476 0.47688081400000
|
||
0.08897828369599 0.06021665516000
|
||
3 2 2 6 1
|
||
1.01192746443388 -0.00409737701900
|
||
0.39130582951279 -0.02508271857000
|
||
0.10559572966648 0.26484585550000
|
||
0.06278664422971 0.50974370540000
|
||
0.03890531527198 0.26544834670000
|
||
0.02418647741294 0.02623132212000
|
||
#
|
||
Te GFN1-GTH-q6 GFN1-xTB-GTH-q6 GFN1-xTB-STO6G-GTH-q6 GFN1-UZH-q6 GFN1-xTB-UZH-q6 GFN1-xTB-STO6G-UZH-q6 GFN1-q6 GFN1-xTB-q6 GFN1-xTB-STO6G-q6
|
||
3
|
||
1 0 0 6 1
|
||
11.70384502456270 0.00269543958200
|
||
4.21456033177590 0.01850157487000
|
||
1.53375048167135 -0.09588628125000
|
||
0.88067205018934 -0.52006735600000
|
||
0.30456982564419 1.08761949000000
|
||
0.18372189859801 0.31039643430000
|
||
2 1 1 6 1
|
||
19.21205969527124 0.00011632463870
|
||
1.77909563810081 -0.02920771322000
|
||
0.85579493872162 -0.13810512330000
|
||
0.27476495882572 0.57061348770000
|
||
0.16925542958626 0.47688081400000
|
||
0.10493275836340 0.06021665516000
|
||
3 2 2 6 1
|
||
2.62318346598167 -0.00409737701900
|
||
1.01436814218146 -0.02508271857000
|
||
0.27373204293289 0.26484585550000
|
||
0.16275957795056 0.50974370540000
|
||
0.10085286084943 0.26544834670000
|
||
0.06269774255555 0.02623132212000
|
||
#
|
||
Te GFN1-GTH-q16 GFN1-xTB-GTH-q16 GFN1-xTB-STO6G-GTH-q16 GFN1-UZH-q16 GFN1-xTB-UZH-q16 GFN1-xTB-STO6G-UZH-q16 GFN1-q16 GFN1-xTB-q16 GFN1-xTB-STO6G-q16
|
||
3
|
||
1 0 0 6 1
|
||
11.70384502456270 0.00269543958200
|
||
4.21456033177590 0.01850157487000
|
||
1.53375048167135 -0.09588628125000
|
||
0.88067205018934 -0.52006735600000
|
||
0.30456982564419 1.08761949000000
|
||
0.18372189859801 0.31039643430000
|
||
2 1 1 6 1
|
||
19.21205969527124 0.00011632463870
|
||
1.77909563810081 -0.02920771322000
|
||
0.85579493872162 -0.13810512330000
|
||
0.27476495882572 0.57061348770000
|
||
0.16925542958626 0.47688081400000
|
||
0.10493275836340 0.06021665516000
|
||
3 2 2 6 1
|
||
2.62318346598167 -0.00409737701900
|
||
1.01436814218146 -0.02508271857000
|
||
0.27373204293289 0.26484585550000
|
||
0.16275957795056 0.50974370540000
|
||
0.10085286084943 0.26544834670000
|
||
0.06269774255555 0.02623132212000
|
||
#
|
||
Te GFN1-GTH-q24 GFN1-xTB-GTH-q24 GFN1-xTB-STO6G-GTH-q24 GFN1-UZH-q24 GFN1-xTB-UZH-q24 GFN1-xTB-STO6G-UZH-q24 GFN1-q24 GFN1-xTB-q24 GFN1-xTB-STO6G-q24
|
||
3
|
||
1 0 0 6 1
|
||
11.70384502456270 0.00269543958200
|
||
4.21456033177590 0.01850157487000
|
||
1.53375048167135 -0.09588628125000
|
||
0.88067205018934 -0.52006735600000
|
||
0.30456982564419 1.08761949000000
|
||
0.18372189859801 0.31039643430000
|
||
2 1 1 6 1
|
||
19.21205969527124 0.00011632463870
|
||
1.77909563810081 -0.02920771322000
|
||
0.85579493872162 -0.13810512330000
|
||
0.27476495882572 0.57061348770000
|
||
0.16925542958626 0.47688081400000
|
||
0.10493275836340 0.06021665516000
|
||
3 2 2 6 1
|
||
2.62318346598167 -0.00409737701900
|
||
1.01436814218146 -0.02508271857000
|
||
0.27373204293289 0.26484585550000
|
||
0.16275957795056 0.50974370540000
|
||
0.10085286084943 0.26544834670000
|
||
0.06269774255555 0.02623132212000
|
||
#
|
||
I GFN1-GTH-q7 GFN1-xTB-GTH-q7 GFN1-xTB-STO6G-GTH-q7 GFN1-UZH-q7 GFN1-xTB-UZH-q7 GFN1-xTB-STO6G-UZH-q7 GFN1-q7 GFN1-xTB-q7 GFN1-xTB-STO6G-q7
|
||
3
|
||
1 0 0 6 1
|
||
13.70583637918505 0.00269543958200
|
||
4.93547840015786 0.01850157487000
|
||
1.79610487871009 -0.09588628125000
|
||
1.03131466610201 -0.52006735600000
|
||
0.35666776068509 1.08761949000000
|
||
0.21514829324662 0.31039643430000
|
||
2 1 1 6 1
|
||
19.09860127336910 0.00011632463870
|
||
1.76858904033287 -0.02920771322000
|
||
0.85074097028933 -0.13810512330000
|
||
0.27314231143044 0.57061348770000
|
||
0.16825587752137 0.47688081400000
|
||
0.10431306920157 0.06021665516000
|
||
3 2 2 6 1
|
||
2.95974698628373 -0.00409737701900
|
||
1.14451508662597 -0.02508271857000
|
||
0.30885281171773 0.26484585550000
|
||
0.18364219528492 0.50974370540000
|
||
0.11379263205499 0.26544834670000
|
||
0.07074207998872 0.02623132212000
|
||
#
|
||
I GFN1-GTH-q17 GFN1-xTB-GTH-q17 GFN1-xTB-STO6G-GTH-q17 GFN1-UZH-q17 GFN1-xTB-UZH-q17 GFN1-xTB-STO6G-UZH-q17 GFN1-q17 GFN1-xTB-q17 GFN1-xTB-STO6G-q17
|
||
3
|
||
1 0 0 6 1
|
||
13.70583637918505 0.00269543958200
|
||
4.93547840015786 0.01850157487000
|
||
1.79610487871009 -0.09588628125000
|
||
1.03131466610201 -0.52006735600000
|
||
0.35666776068509 1.08761949000000
|
||
0.21514829324662 0.31039643430000
|
||
2 1 1 6 1
|
||
19.09860127336910 0.00011632463870
|
||
1.76858904033287 -0.02920771322000
|
||
0.85074097028933 -0.13810512330000
|
||
0.27314231143044 0.57061348770000
|
||
0.16825587752137 0.47688081400000
|
||
0.10431306920157 0.06021665516000
|
||
3 2 2 6 1
|
||
2.95974698628373 -0.00409737701900
|
||
1.14451508662597 -0.02508271857000
|
||
0.30885281171773 0.26484585550000
|
||
0.18364219528492 0.50974370540000
|
||
0.11379263205499 0.26544834670000
|
||
0.07074207998872 0.02623132212000
|
||
#
|
||
I GFN1-GTH-q25 GFN1-xTB-GTH-q25 GFN1-xTB-STO6G-GTH-q25 GFN1-UZH-q25 GFN1-xTB-UZH-q25 GFN1-xTB-STO6G-UZH-q25 GFN1-q25 GFN1-xTB-q25 GFN1-xTB-STO6G-q25
|
||
3
|
||
1 0 0 6 1
|
||
13.70583637918505 0.00269543958200
|
||
4.93547840015786 0.01850157487000
|
||
1.79610487871009 -0.09588628125000
|
||
1.03131466610201 -0.52006735600000
|
||
0.35666776068509 1.08761949000000
|
||
0.21514829324662 0.31039643430000
|
||
2 1 1 6 1
|
||
19.09860127336910 0.00011632463870
|
||
1.76858904033287 -0.02920771322000
|
||
0.85074097028933 -0.13810512330000
|
||
0.27314231143044 0.57061348770000
|
||
0.16825587752137 0.47688081400000
|
||
0.10431306920157 0.06021665516000
|
||
3 2 2 6 1
|
||
2.95974698628373 -0.00409737701900
|
||
1.14451508662597 -0.02508271857000
|
||
0.30885281171773 0.26484585550000
|
||
0.18364219528492 0.50974370540000
|
||
0.11379263205499 0.26544834670000
|
||
0.07074207998872 0.02623132212000
|
||
#
|
||
Xe GFN1-GTH-q8 GFN1-xTB-GTH-q8 GFN1-xTB-STO6G-GTH-q8 GFN1-UZH-q8 GFN1-xTB-UZH-q8 GFN1-xTB-STO6G-UZH-q8 GFN1-q8 GFN1-xTB-q8 GFN1-xTB-STO6G-q8
|
||
3
|
||
1 0 0 6 1
|
||
13.80185974770514 0.00269543958200
|
||
4.97005646224250 0.01850157487000
|
||
1.80868842603238 -0.09588628125000
|
||
1.03854007763499 -0.52006735600000
|
||
0.35916658227292 1.08761949000000
|
||
0.21665562656633 0.31039643430000
|
||
2 1 1 6 1
|
||
20.27814442591070 0.00011632463870
|
||
1.87781835311472 -0.02920771322000
|
||
0.90328333565567 -0.13810512330000
|
||
0.29001177419924 0.57061348770000
|
||
0.17864747978399 0.47688081400000
|
||
0.11075551829698 0.06021665516000
|
||
3 2 2 6 1
|
||
3.14561894114540 -0.00409737701900
|
||
1.21639057378947 -0.02508271857000
|
||
0.32824875202767 0.26484585550000
|
||
0.19517491547718 0.50974370540000
|
||
0.12093880335508 0.26544834670000
|
||
0.07518467888634 0.02623132212000
|
||
#
|
||
Xe GFN1-GTH-q18 GFN1-xTB-GTH-q18 GFN1-xTB-STO6G-GTH-q18 GFN1-UZH-q18 GFN1-xTB-UZH-q18 GFN1-xTB-STO6G-UZH-q18 GFN1-q18 GFN1-xTB-q18 GFN1-xTB-STO6G-q18
|
||
3
|
||
1 0 0 6 1
|
||
13.80185974770514 0.00269543958200
|
||
4.97005646224250 0.01850157487000
|
||
1.80868842603238 -0.09588628125000
|
||
1.03854007763499 -0.52006735600000
|
||
0.35916658227292 1.08761949000000
|
||
0.21665562656633 0.31039643430000
|
||
2 1 1 6 1
|
||
20.27814442591070 0.00011632463870
|
||
1.87781835311472 -0.02920771322000
|
||
0.90328333565567 -0.13810512330000
|
||
0.29001177419924 0.57061348770000
|
||
0.17864747978399 0.47688081400000
|
||
0.11075551829698 0.06021665516000
|
||
3 2 2 6 1
|
||
3.14561894114540 -0.00409737701900
|
||
1.21639057378947 -0.02508271857000
|
||
0.32824875202767 0.26484585550000
|
||
0.19517491547718 0.50974370540000
|
||
0.12093880335508 0.26544834670000
|
||
0.07518467888634 0.02623132212000
|
||
#
|
||
Xe GFN1-GTH-q26 GFN1-xTB-GTH-q26 GFN1-xTB-STO6G-GTH-q26 GFN1-UZH-q26 GFN1-xTB-UZH-q26 GFN1-xTB-STO6G-UZH-q26 GFN1-q26 GFN1-xTB-q26 GFN1-xTB-STO6G-q26
|
||
3
|
||
1 0 0 6 1
|
||
13.80185974770514 0.00269543958200
|
||
4.97005646224250 0.01850157487000
|
||
1.80868842603238 -0.09588628125000
|
||
1.03854007763499 -0.52006735600000
|
||
0.35916658227292 1.08761949000000
|
||
0.21665562656633 0.31039643430000
|
||
2 1 1 6 1
|
||
20.27814442591070 0.00011632463870
|
||
1.87781835311472 -0.02920771322000
|
||
0.90328333565567 -0.13810512330000
|
||
0.29001177419924 0.57061348770000
|
||
0.17864747978399 0.47688081400000
|
||
0.11075551829698 0.06021665516000
|
||
3 2 2 6 1
|
||
3.14561894114540 -0.00409737701900
|
||
1.21639057378947 -0.02508271857000
|
||
0.32824875202767 0.26484585550000
|
||
0.19517491547718 0.50974370540000
|
||
0.12093880335508 0.26544834670000
|
||
0.07518467888634 0.02623132212000
|
||
#
|
||
Cs GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1
|
||
2
|
||
1 0 0 6 1
|
||
0.85765150241921 0.00269543958200
|
||
0.30884072653030 0.01850157487000
|
||
0.11239241481590 -0.09588628125000
|
||
0.06453517672170 -0.52006735600000
|
||
0.02231871389335 1.08761949000000
|
||
0.01346304244709 0.31039643430000
|
||
2 1 1 6 1
|
||
2.48162844583901 0.00011632463870
|
||
0.22980640355109 -0.02920771322000
|
||
0.11054333046130 -0.13810512330000
|
||
0.03549148548136 0.57061348770000
|
||
0.02186278282163 0.47688081400000
|
||
0.01355420096467 0.06021665516000
|
||
#
|
||
Cs GFN1-GTH-q9 GFN1-xTB-GTH-q9 GFN1-xTB-STO6G-GTH-q9 GFN1-UZH-q9 GFN1-xTB-UZH-q9 GFN1-xTB-STO6G-UZH-q9 GFN1-q9 GFN1-xTB-q9 GFN1-xTB-STO6G-q9
|
||
2
|
||
1 0 0 6 1
|
||
0.85765150241921 0.00269543958200
|
||
0.30884072653030 0.01850157487000
|
||
0.11239241481590 -0.09588628125000
|
||
0.06453517672170 -0.52006735600000
|
||
0.02231871389335 1.08761949000000
|
||
0.01346304244709 0.31039643430000
|
||
2 1 1 6 1
|
||
2.48162844583901 0.00011632463870
|
||
0.22980640355109 -0.02920771322000
|
||
0.11054333046130 -0.13810512330000
|
||
0.03549148548136 0.57061348770000
|
||
0.02186278282163 0.47688081400000
|
||
0.01355420096467 0.06021665516000
|
||
#
|
||
Ba GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2
|
||
3
|
||
1 0 0 6 1
|
||
2.71308578618912 0.00269543958200
|
||
0.97698352184093 0.01850157487000
|
||
0.35554098867938 -0.09588628125000
|
||
0.20414990258742 -0.52006735600000
|
||
0.07060278593258 1.08761949000000
|
||
0.04258884756692 0.31039643430000
|
||
2 1 1 6 1
|
||
1.07208819737848 0.00011632463870
|
||
0.09927865444250 -0.02920771322000
|
||
0.04775581940366 -0.13810512330000
|
||
0.01533267510525 0.57061348770000
|
||
0.00944493985964 0.47688081400000
|
||
0.00585554977156 0.06021665516000
|
||
3 2 2 6 1
|
||
3.37519610344563 -0.00047498428760
|
||
0.97714547891841 -0.00356677789100
|
||
0.16092845238251 0.11086704810000
|
||
0.08022180065276 0.41596469300000
|
||
0.04300123175515 0.46216725170000
|
||
0.02354379097506 0.10812501960000
|
||
#
|
||
Ba GFN1-GTH-q10 GFN1-xTB-GTH-q10 GFN1-xTB-STO6G-GTH-q10 GFN1-UZH-q10 GFN1-xTB-UZH-q10 GFN1-xTB-STO6G-UZH-q10 GFN1-q10 GFN1-xTB-q10 GFN1-xTB-STO6G-q10
|
||
3
|
||
1 0 0 6 1
|
||
2.71308578618912 0.00269543958200
|
||
0.97698352184093 0.01850157487000
|
||
0.35554098867938 -0.09588628125000
|
||
0.20414990258742 -0.52006735600000
|
||
0.07060278593258 1.08761949000000
|
||
0.04258884756692 0.31039643430000
|
||
2 1 1 6 1
|
||
1.07208819737848 0.00011632463870
|
||
0.09927865444250 -0.02920771322000
|
||
0.04775581940366 -0.13810512330000
|
||
0.01533267510525 0.57061348770000
|
||
0.00944493985964 0.47688081400000
|
||
0.00585554977156 0.06021665516000
|
||
3 2 2 6 1
|
||
3.37519610344563 -0.00047498428760
|
||
0.97714547891841 -0.00356677789100
|
||
0.16092845238251 0.11086704810000
|
||
0.08022180065276 0.41596469300000
|
||
0.04300123175515 0.46216725170000
|
||
0.02354379097506 0.10812501960000
|
||
#
|
||
La GFN1-GTH-q11 GFN1-xTB-GTH-q11 GFN1-xTB-STO6G-GTH-q11 GFN1-UZH-q11 GFN1-xTB-UZH-q11 GFN1-xTB-STO6G-UZH-q11 GFN1-q11 GFN1-xTB-q11 GFN1-xTB-STO6G-q11
|
||
3
|
||
3 2 2 6 1
|
||
7.93846838520000 -0.00409737701900
|
||
3.06975456810000 -0.02508271857000
|
||
0.82838779560000 0.26484585550000
|
||
0.49255485966000 0.50974370540000
|
||
0.30520825470000 0.26544834670000
|
||
0.18974046366000 0.02623132212000
|
||
1 0 0 6 1
|
||
0.04094124718376 0.30196096126945
|
||
0.06424043878179 1.30476826651687
|
||
0.16380253241486 -0.84237061150133
|
||
0.30565998637877 -0.08693662797569
|
||
0.48857574845712 0.08040482815742
|
||
1.05289035995793 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03347908871803 0.08818658740224
|
||
0.05154689164229 0.58260237820929
|
||
0.07742131554476 0.54658006457823
|
||
0.15992489258996 -0.20802232268177
|
||
0.26034270633595 -0.11173787974342
|
||
1.20851829336184 0.00283906105737
|
||
#
|
||
Ce GFN1-GTH-q12 GFN1-xTB-GTH-q12 GFN1-xTB-STO6G-GTH-q12 GFN1-UZH-q12 GFN1-xTB-UZH-q12 GFN1-xTB-STO6G-UZH-q12 GFN1-q12 GFN1-xTB-q12 GFN1-xTB-STO6G-q12
|
||
3
|
||
3 2 2 6 1
|
||
7.93846838520000 -0.00409737701900
|
||
3.06975456810000 -0.02508271857000
|
||
0.82838779560000 0.26484585550000
|
||
0.49255485966000 0.50974370540000
|
||
0.30520825470000 0.26544834670000
|
||
0.18974046366000 0.02623132212000
|
||
1 0 0 6 1
|
||
0.04434476895076 0.30196096126945
|
||
0.06958086553367 1.30476826651687
|
||
0.17741974055856 -0.84237061150133
|
||
0.33107006761719 -0.08693662797569
|
||
0.52919195604940 0.08040482815742
|
||
1.14041908721673 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03502714667813 0.08818658740224
|
||
0.05393039665934 0.58260237820929
|
||
0.08100124225126 0.54658006457823
|
||
0.16731974748214 -0.20802232268177
|
||
0.27238083563786 -0.11173787974342
|
||
1.26439963409142 0.00283906105737
|
||
#
|
||
Ce GFN1-GTH-q30 GFN1-xTB-GTH-q30 GFN1-xTB-STO6G-GTH-q30 GFN1-UZH-q30 GFN1-xTB-UZH-q30 GFN1-xTB-STO6G-UZH-q30 GFN1-q30 GFN1-xTB-q30 GFN1-xTB-STO6G-q30
|
||
3
|
||
3 2 2 6 1
|
||
7.93846838520000 -0.00409737701900
|
||
3.06975456810000 -0.02508271857000
|
||
0.82838779560000 0.26484585550000
|
||
0.49255485966000 0.50974370540000
|
||
0.30520825470000 0.26544834670000
|
||
0.18974046366000 0.02623132212000
|
||
1 0 0 6 1
|
||
0.04434476895076 0.30196096126945
|
||
0.06958086553367 1.30476826651687
|
||
0.17741974055856 -0.84237061150133
|
||
0.33107006761719 -0.08693662797569
|
||
0.52919195604940 0.08040482815742
|
||
1.14041908721673 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03502714667813 0.08818658740224
|
||
0.05393039665934 0.58260237820929
|
||
0.08100124225126 0.54658006457823
|
||
0.16731974748214 -0.20802232268177
|
||
0.27238083563786 -0.11173787974342
|
||
1.26439963409142 0.00283906105737
|
||
#
|
||
Pr GFN1-GTH-q13 GFN1-xTB-GTH-q13 GFN1-xTB-STO6G-GTH-q13 GFN1-UZH-q13 GFN1-xTB-UZH-q13 GFN1-xTB-STO6G-UZH-q13 GFN1-q13 GFN1-xTB-q13 GFN1-xTB-STO6G-q13
|
||
3
|
||
3 2 2 6 1
|
||
7.89780682883206 -0.00409737701900
|
||
3.05403100628054 -0.02508271857000
|
||
0.82414471804261 0.26484585550000
|
||
0.49003194891468 0.50974370540000
|
||
0.30364495028783 0.26544834670000
|
||
0.18876859576508 0.02623132212000
|
||
1 0 0 6 1
|
||
0.04580417630421 0.30196096126945
|
||
0.07187080478067 1.30476826651687
|
||
0.18325870826874 -0.84237061150133
|
||
0.34196574037908 -0.08693662797569
|
||
0.54660791401516 0.08040482815742
|
||
1.17795081962361 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03526910003428 0.08818658740224
|
||
0.05430292601749 0.58260237820929
|
||
0.08156076605702 0.54658006457823
|
||
0.16847552459481 -0.20802232268177
|
||
0.27426233223642 -0.11173787974342
|
||
1.27313359514704 0.00283906105737
|
||
#
|
||
Nd GFN1-GTH-q14 GFN1-xTB-GTH-q14 GFN1-xTB-STO6G-GTH-q14 GFN1-UZH-q14 GFN1-xTB-UZH-q14 GFN1-xTB-STO6G-UZH-q14 GFN1-q14 GFN1-xTB-q14 GFN1-xTB-STO6G-q14
|
||
3
|
||
3 2 2 6 1
|
||
7.85724967611139 -0.00409737701900
|
||
3.03834781667868 -0.02508271857000
|
||
0.81991253511917 0.26484585550000
|
||
0.48751551605923 0.50974370540000
|
||
0.30208565985587 0.26544834670000
|
||
0.18779922326291 0.02623132212000
|
||
1 0 0 6 1
|
||
0.04728727028058 0.30196096126945
|
||
0.07419791043451 1.30476826651687
|
||
0.18919244419155 -0.84237061150133
|
||
0.35303825320658 -0.08693662797569
|
||
0.56430653824821 0.08040482815742
|
||
1.21609170340334 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03551188617457 0.08818658740224
|
||
0.05467673759197 0.58260237820929
|
||
0.08212221569909 0.54658006457823
|
||
0.16963527980008 -0.20802232268177
|
||
0.27615030479616 -0.11173787974342
|
||
1.28189761779978 0.00283906105737
|
||
#
|
||
Pm GFN1-GTH-q15 GFN1-xTB-GTH-q15 GFN1-xTB-STO6G-GTH-q15 GFN1-UZH-q15 GFN1-xTB-UZH-q15 GFN1-xTB-STO6G-UZH-q15 GFN1-q15 GFN1-xTB-q15 GFN1-xTB-STO6G-q15
|
||
3
|
||
3 2 2 6 1
|
||
7.81680217863734 -0.00409737701900
|
||
3.02270703005407 -0.02508271857000
|
||
0.81569179483978 0.26484585550000
|
||
0.48500588693743 0.50974370540000
|
||
0.30053058531100 0.26544834670000
|
||
0.18683247167404 0.02623132212000
|
||
1 0 0 6 1
|
||
0.04879393390279 0.30196096126945
|
||
0.07656199894780 1.30476826651687
|
||
0.19522048031137 -0.84237061150133
|
||
0.36428673276981 -0.08693662797569
|
||
0.58228643279285 0.08040482815742
|
||
1.25483873024390 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03575550509901 0.08818658740224
|
||
0.05505183138278 0.58260237820929
|
||
0.08268559117746 0.54658006457823
|
||
0.17079901309797 -0.20802232268177
|
||
0.27804475331707 -0.11173787974342
|
||
1.29069170204966 0.00283906105737
|
||
#
|
||
Sm GFN1-GTH-q16 GFN1-xTB-GTH-q16 GFN1-xTB-STO6G-GTH-q16 GFN1-UZH-q16 GFN1-xTB-UZH-q16 GFN1-xTB-STO6G-UZH-q16 GFN1-q16 GFN1-xTB-q16 GFN1-xTB-STO6G-q16
|
||
3
|
||
3 2 2 6 1
|
||
7.77645381963992 -0.00409737701900
|
||
3.00710457963951 -0.02508271857000
|
||
0.81148139976808 0.26484585550000
|
||
0.48250240901964 0.50974370540000
|
||
0.29897932231768 0.26544834670000
|
||
0.18586808963300 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05032428601161 0.30196096126945
|
||
0.07896325679225 1.30476826651687
|
||
0.20134329210035 -0.84237061150133
|
||
0.37571206631277 -0.08693662797569
|
||
0.60054901584554 0.08040482815742
|
||
1.29419495638657 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03599995680760 0.08818658740224
|
||
0.05542820738992 0.58260237820929
|
||
0.08325089249212 0.54658006457823
|
||
0.17196672448846 -0.20802232268177
|
||
0.27994567779917 -0.11173787974342
|
||
1.29951584789667 0.00283906105737
|
||
#
|
||
Eu GFN1-GTH-q17 GFN1-xTB-GTH-q17 GFN1-xTB-STO6G-GTH-q17 GFN1-UZH-q17 GFN1-xTB-UZH-q17 GFN1-xTB-STO6G-UZH-q17 GFN1-q17 GFN1-xTB-q17 GFN1-xTB-STO6G-q17
|
||
3
|
||
3 2 2 6 1
|
||
7.73620986428976 -0.00409737701900
|
||
2.99154250144255 -0.02508271857000
|
||
0.80728189933032 0.26484585550000
|
||
0.48000540899169 0.50974370540000
|
||
0.29743207330457 0.26544834670000
|
||
0.18490620298470 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05187820590256 0.30196096126945
|
||
0.08140149457183 1.30476826651687
|
||
0.20756039662979 -0.84237061150133
|
||
0.38731335267732 -0.08693662797569
|
||
0.61909284696906 0.08040482815742
|
||
1.33415727766081 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03624524130034 0.08818658740224
|
||
0.05580586561339 0.58260237820929
|
||
0.08381811964309 0.54658006457823
|
||
0.17313841397157 -0.20802232268177
|
||
0.28185307824245 -0.11173787974342
|
||
1.30837005534082 0.00283906105737
|
||
#
|
||
Gd GFN1-GTH-q18 GFN1-xTB-GTH-q18 GFN1-xTB-STO6G-GTH-q18 GFN1-UZH-q18 GFN1-xTB-UZH-q18 GFN1-xTB-STO6G-UZH-q18 GFN1-q18 GFN1-xTB-q18 GFN1-xTB-STO6G-q18
|
||
3
|
||
3 2 2 6 1
|
||
7.69607031258685 -0.00409737701900
|
||
2.97602079546319 -0.02508271857000
|
||
0.80309329352652 0.26484585550000
|
||
0.47751488685361 0.50974370540000
|
||
0.29588883827166 0.26544834670000
|
||
0.18394681172915 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05345581614385 0.30196096126945
|
||
0.08387690460689 1.30476826651687
|
||
0.21387228428496 -0.84237061150133
|
||
0.39909150693575 -0.08693662797569
|
||
0.63791938884138 0.08040482815742
|
||
1.37472884616643 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03649135857722 0.08818658740224
|
||
0.05618480605319 0.58260237820929
|
||
0.08438727263035 0.54658006457823
|
||
0.17431408154729 -0.20802232268177
|
||
0.28376695464691 -0.11173787974342
|
||
1.31725432438209 0.00283906105737
|
||
#
|
||
Tb GFN1-GTH-q19 GFN1-xTB-GTH-q19 GFN1-xTB-STO6G-GTH-q19 GFN1-UZH-q19 GFN1-xTB-UZH-q19 GFN1-xTB-STO6G-UZH-q19 GFN1-q19 GFN1-xTB-q19 GFN1-xTB-STO6G-q19
|
||
3
|
||
3 2 2 6 1
|
||
7.65603516453120 -0.00409737701900
|
||
2.96053946170144 -0.02508271857000
|
||
0.79891558235667 0.26484585550000
|
||
0.47503084260538 0.50974370540000
|
||
0.29434961721895 0.26544834670000
|
||
0.18298991586635 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05505705591730 0.30196096126945
|
||
0.08638939146836 1.30476826651687
|
||
0.22027871173739 -0.84237061150133
|
||
0.41104607503051 -0.08693662797569
|
||
0.65702791568382 0.08040482815742
|
||
1.41590809783607 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03673830863825 0.08818658740224
|
||
0.05656502870932 0.58260237820929
|
||
0.08495835145391 0.54658006457823
|
||
0.17549372721561 -0.20802232268177
|
||
0.28568730701254 -0.11173787974342
|
||
1.32616865502049 0.00283906105737
|
||
#
|
||
Dy GFN1-GTH-q20 GFN1-xTB-GTH-q20 GFN1-xTB-STO6G-GTH-q20 GFN1-UZH-q20 GFN1-xTB-UZH-q20 GFN1-xTB-STO6G-UZH-q20 GFN1-q20 GFN1-xTB-q20 GFN1-xTB-STO6G-q20
|
||
3
|
||
3 2 2 6 1
|
||
7.61610442012281 -0.00409737701900
|
||
2.94509850015729 -0.02508271857000
|
||
0.79474876582078 0.26484585550000
|
||
0.47255327624700 0.50974370540000
|
||
0.29281441014646 0.26544834670000
|
||
0.18203551539630 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05668186067729 0.30196096126945
|
||
0.08893885387843 1.30476826651687
|
||
0.22677942074537 -0.84237061150133
|
||
0.42317657507551 -0.08693662797569
|
||
0.67641765723575 0.08040482815742
|
||
1.45769337274292 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03698609148344 0.08818658740224
|
||
0.05694653358178 0.58260237820929
|
||
0.08553135611377 0.54658006457823
|
||
0.17667735097655 -0.20802232268177
|
||
0.28761413533936 -0.11173787974342
|
||
1.33511304725603 0.00283906105737
|
||
#
|
||
Ho GFN1-GTH-q21 GFN1-xTB-GTH-q21 GFN1-xTB-STO6G-GTH-q21 GFN1-UZH-q21 GFN1-xTB-UZH-q21 GFN1-xTB-STO6G-UZH-q21 GFN1-q21 GFN1-xTB-q21 GFN1-xTB-STO6G-q21
|
||
3
|
||
3 2 2 6 1
|
||
7.57628324953529 -0.00409737701900
|
||
2.92969991010357 -0.02508271857000
|
||
0.79059338343206 0.26484585550000
|
||
0.47008250857010 0.50974370540000
|
||
0.29128341583050 0.26544834670000
|
||
0.18108373389335 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05833035858320 0.30196096126945
|
||
0.09152549293051 1.30476826651687
|
||
0.23337492406398 -0.84237061150133
|
||
0.43548396388573 -0.08693662797569
|
||
0.69609014289782 0.08040482815742
|
||
1.50008796677551 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03723470711276 0.08818658740224
|
||
0.05732932067056 0.58260237820929
|
||
0.08610628660993 0.54658006457823
|
||
0.17786495283010 -0.20802232268177
|
||
0.28954743962737 -0.11173787974342
|
||
1.34408750108870 0.00283906105737
|
||
#
|
||
Er GFN1-GTH-q22 GFN1-xTB-GTH-q22 GFN1-xTB-STO6G-GTH-q22 GFN1-UZH-q22 GFN1-xTB-UZH-q22 GFN1-xTB-STO6G-UZH-q22 GFN1-q22 GFN1-xTB-q22 GFN1-xTB-STO6G-q22
|
||
3
|
||
3 2 2 6 1
|
||
7.53656129885016 -0.00409737701900
|
||
2.91433968774672 -0.02508271857000
|
||
0.78644835474790 0.26484585550000
|
||
0.46761789714939 0.50974370540000
|
||
0.28975623619665 0.26544834670000
|
||
0.18013432388442 0.02623132212000
|
||
1 0 0 6 1
|
||
0.06000241961193 0.30196096126945
|
||
0.09414910460686 1.30476826651687
|
||
0.24006470148159 -0.84237061150133
|
||
0.44796727073207 -0.08693662797569
|
||
0.71604382102863 0.08040482815742
|
||
1.54308853611604 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03748415552624 0.08818658740224
|
||
0.05771338997568 0.58260237820929
|
||
0.08668314294239 0.54658006457823
|
||
0.17905653277626 -0.20802232268177
|
||
0.29148721987655 -0.11173787974342
|
||
1.35309201651850 0.00283906105737
|
||
#
|
||
Tm GFN1-GTH-q23 GFN1-xTB-GTH-q23 GFN1-xTB-STO6G-GTH-q23 GFN1-UZH-q23 GFN1-xTB-UZH-q23 GFN1-xTB-STO6G-UZH-q23 GFN1-q23 GFN1-xTB-q23 GFN1-xTB-STO6G-q23
|
||
3
|
||
3 2 2 6 1
|
||
7.49694375181228 -0.00409737701900
|
||
2.89901983760746 -0.02508271857000
|
||
0.78231422069769 0.26484585550000
|
||
0.46515976361853 0.50974370540000
|
||
0.28823307054300 0.26544834670000
|
||
0.17918740926824 0.02623132212000
|
||
1 0 0 6 1
|
||
0.06169817565030 0.30196096126945
|
||
0.09680989584956 1.30476826651687
|
||
0.24684928066638 -0.84237061150133
|
||
0.46062748025775 -0.08693662797569
|
||
0.73628026551034 0.08040482815742
|
||
1.58669847251158 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03773443672387 0.08818658740224
|
||
0.05809874149712 0.58260237820929
|
||
0.08726192511115 0.54658006457823
|
||
0.18025209081503 -0.20802232268177
|
||
0.29343347608691 -0.11173787974342
|
||
1.36212659354544 0.00283906105737
|
||
#
|
||
Yb GFN1-GTH-q24 GFN1-xTB-GTH-q24 GFN1-xTB-STO6G-GTH-q24 GFN1-UZH-q24 GFN1-xTB-UZH-q24 GFN1-xTB-STO6G-UZH-q24 GFN1-q24 GFN1-xTB-q24 GFN1-xTB-STO6G-q24
|
||
3
|
||
3 2 2 6 1
|
||
7.45743060842165 -0.00409737701900
|
||
2.88374035968582 -0.02508271857000
|
||
0.77819098128143 0.26484585550000
|
||
0.46270810797753 0.50974370540000
|
||
0.28671391886955 0.26544834670000
|
||
0.17824299004480 0.02623132212000
|
||
1 0 0 6 1
|
||
0.06341749294777 0.30196096126945
|
||
0.09950765679219 1.30476826651687
|
||
0.25372812649361 -0.84237061150133
|
||
0.47346359390542 -0.08693662797569
|
||
0.75679788022003 0.08040482815742
|
||
1.63091433628579 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03798555070564 0.08818658740224
|
||
0.05848537523490 0.58260237820929
|
||
0.08784263311621 0.54658006457823
|
||
0.18145162694641 -0.20802232268177
|
||
0.29538620825845 -0.11173787974342
|
||
1.37119123216950 0.00283906105737
|
||
#
|
||
Lu GFN1-GTH-q25 GFN1-xTB-GTH-q25 GFN1-xTB-STO6G-GTH-q25 GFN1-UZH-q25 GFN1-xTB-UZH-q25 GFN1-xTB-STO6G-UZH-q25 GFN1-q25 GFN1-xTB-q25 GFN1-xTB-STO6G-q25
|
||
3
|
||
3 2 2 6 1
|
||
7.41802186867828 -0.00409737701900
|
||
2.86850125398177 -0.02508271857000
|
||
0.77407863649912 0.26484585550000
|
||
0.46026293022638 0.50974370540000
|
||
0.28519878117631 0.26544834670000
|
||
0.17730106621412 0.02623132212000
|
||
1 0 0 6 1
|
||
0.06516050711860 0.30196096126945
|
||
0.10224260022550 1.30476826651687
|
||
0.26070178154458 -0.84237061150133
|
||
0.48647662414656 -0.08693662797569
|
||
0.77759828352138 0.08040482815742
|
||
1.67573961504427 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03823749747156 0.08818658740224
|
||
0.05887329118900 0.58260237820929
|
||
0.08842526695756 0.54658006457823
|
||
0.18265514117040 -0.20802232268177
|
||
0.29734541639118 -0.11173787974342
|
||
1.38028593239070 0.00283906105737
|
||
#
|
||
Hf GFN1-GTH-q12 GFN1-xTB-GTH-q12 GFN1-xTB-STO6G-GTH-q12 GFN1-UZH-q12 GFN1-xTB-UZH-q12 GFN1-xTB-STO6G-UZH-q12 GFN1-q12 GFN1-xTB-q12 GFN1-xTB-STO6G-q12
|
||
3
|
||
3 2 2 6 1
|
||
5.36691124049792 -0.00409737701900
|
||
2.07534999167105 -0.02508271857000
|
||
0.56004301534860 0.26484585550000
|
||
0.33299851868145 0.50974370540000
|
||
0.20634025776257 0.26544834670000
|
||
0.12827666216983 0.02623132212000
|
||
1 0 0 6 1
|
||
0.07642403386568 0.30196096126945
|
||
0.11991607014242 1.30476826651687
|
||
0.30576621733995 -0.84237061150133
|
||
0.57056808859654 -0.08693662797569
|
||
0.91201250852101 0.08040482815742
|
||
1.96540491707830 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03862265241682 0.08818658740224
|
||
0.05946630435003 0.58260237820929
|
||
0.08931594838566 0.54658006457823
|
||
0.18449497210995 -0.20802232268177
|
||
0.30034048837933 -0.11173787974342
|
||
1.39418914227340 0.00283906105737
|
||
#
|
||
Ta GFN1-GTH-q5 GFN1-xTB-GTH-q5 GFN1-xTB-STO6G-GTH-q5 GFN1-UZH-q5 GFN1-xTB-UZH-q5 GFN1-xTB-STO6G-UZH-q5 GFN1-q5 GFN1-xTB-q5 GFN1-xTB-STO6G-q5
|
||
3
|
||
3 2 2 6 1
|
||
4.18159074892058 -0.00409737701900
|
||
1.61699419592766 -0.02508271857000
|
||
0.43635353502921 0.26484585550000
|
||
0.25945342911865 0.50974370540000
|
||
0.16076854531878 0.26544834670000
|
||
0.09994584963212 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05266527055000 0.30196096126945
|
||
0.08263646863293 1.30476826651687
|
||
0.21070937696852 -0.84237061150133
|
||
0.39318943574670 -0.08693662797569
|
||
0.62848534782477 0.08040482815742
|
||
1.35439830198119 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03600494589155 0.08818658740224
|
||
0.05543588895413 0.58260237820929
|
||
0.08326242988628 0.54658006457823
|
||
0.17199055663996 -0.20802232268177
|
||
0.27998447430368 -0.11173787974342
|
||
1.29969594238091 0.00283906105737
|
||
#
|
||
Ta GFN1-GTH-q13 GFN1-xTB-GTH-q13 GFN1-xTB-STO6G-GTH-q13 GFN1-UZH-q13 GFN1-xTB-UZH-q13 GFN1-xTB-STO6G-UZH-q13 GFN1-q13 GFN1-xTB-q13 GFN1-xTB-STO6G-q13
|
||
3
|
||
3 2 2 6 1
|
||
4.18159074892058 -0.00409737701900
|
||
1.61699419592766 -0.02508271857000
|
||
0.43635353502921 0.26484585550000
|
||
0.25945342911865 0.50974370540000
|
||
0.16076854531878 0.26544834670000
|
||
0.09994584963212 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05266527055000 0.30196096126945
|
||
0.08263646863293 1.30476826651687
|
||
0.21070937696852 -0.84237061150133
|
||
0.39318943574670 -0.08693662797569
|
||
0.62848534782477 0.08040482815742
|
||
1.35439830198119 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03600494589155 0.08818658740224
|
||
0.05543588895413 0.58260237820929
|
||
0.08326242988628 0.54658006457823
|
||
0.17199055663996 -0.20802232268177
|
||
0.27998447430368 -0.11173787974342
|
||
1.29969594238091 0.00283906105737
|
||
#
|
||
W GFN1-GTH-q6 GFN1-xTB-GTH-q6 GFN1-xTB-STO6G-GTH-q6 GFN1-UZH-q6 GFN1-xTB-UZH-q6 GFN1-xTB-STO6G-UZH-q6 GFN1-q6 GFN1-xTB-q6 GFN1-xTB-STO6G-q6
|
||
3
|
||
3 2 2 6 1
|
||
4.66910699964241 -0.00409737701900
|
||
1.80551358846772 -0.02508271857000
|
||
0.48722638513813 0.26484585550000
|
||
0.28970214799041 0.50974370540000
|
||
0.17951195737268 0.26544834670000
|
||
0.11159816780803 0.02623132212000
|
||
1 0 0 6 1
|
||
0.08072672429194 0.30196096126945
|
||
0.12666737206744 1.30476826651687
|
||
0.32298092467054 -0.84237061150133
|
||
0.60269120128967 -0.08693662797569
|
||
0.96335901943582 0.08040482815742
|
||
2.07605765932022 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03600494589155 0.08818658740224
|
||
0.05543588895413 0.58260237820929
|
||
0.08326242988628 0.54658006457823
|
||
0.17199055663996 -0.20802232268177
|
||
0.27998447430368 -0.11173787974342
|
||
1.29969594238091 0.00283906105737
|
||
#
|
||
W GFN1-GTH-q14 GFN1-xTB-GTH-q14 GFN1-xTB-STO6G-GTH-q14 GFN1-UZH-q14 GFN1-xTB-UZH-q14 GFN1-xTB-STO6G-UZH-q14 GFN1-q14 GFN1-xTB-q14 GFN1-xTB-STO6G-q14
|
||
3
|
||
3 2 2 6 1
|
||
4.66910699964241 -0.00409737701900
|
||
1.80551358846772 -0.02508271857000
|
||
0.48722638513813 0.26484585550000
|
||
0.28970214799041 0.50974370540000
|
||
0.17951195737268 0.26544834670000
|
||
0.11159816780803 0.02623132212000
|
||
1 0 0 6 1
|
||
0.08072672429194 0.30196096126945
|
||
0.12666737206744 1.30476826651687
|
||
0.32298092467054 -0.84237061150133
|
||
0.60269120128967 -0.08693662797569
|
||
0.96335901943582 0.08040482815742
|
||
2.07605765932022 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03600494589155 0.08818658740224
|
||
0.05543588895413 0.58260237820929
|
||
0.08326242988628 0.54658006457823
|
||
0.17199055663996 -0.20802232268177
|
||
0.27998447430368 -0.11173787974342
|
||
1.29969594238091 0.00283906105737
|
||
#
|
||
Re GFN1-GTH-q7 GFN1-xTB-GTH-q7 GFN1-xTB-STO6G-GTH-q7 GFN1-UZH-q7 GFN1-xTB-UZH-q7 GFN1-xTB-STO6G-UZH-q7 GFN1-q7 GFN1-xTB-q7 GFN1-xTB-STO6G-q7
|
||
3
|
||
3 2 2 6 1
|
||
5.38471928492001 -0.00409737701900
|
||
2.08223624769187 -0.02508271857000
|
||
0.56190130412005 0.26484585550000
|
||
0.33410344703734 0.50974370540000
|
||
0.20702491907177 0.26544834670000
|
||
0.12870229926272 0.02623132212000
|
||
1 0 0 6 1
|
||
0.09060448938836 0.30196096126945
|
||
0.14216645936026 1.30476826651687
|
||
0.36250104310102 -0.84237061150133
|
||
0.67643681854639 -0.08693662797569
|
||
1.08123614353536 0.08040482815742
|
||
2.33008518323213 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03862265241682 0.08818658740224
|
||
0.05946630435003 0.58260237820929
|
||
0.08931594838566 0.54658006457823
|
||
0.18449497210995 -0.20802232268177
|
||
0.30034048837933 -0.11173787974342
|
||
1.39418914227340 0.00283906105737
|
||
#
|
||
Re GFN1-GTH-q15 GFN1-xTB-GTH-q15 GFN1-xTB-STO6G-GTH-q15 GFN1-UZH-q15 GFN1-xTB-UZH-q15 GFN1-xTB-STO6G-UZH-q15 GFN1-q15 GFN1-xTB-q15 GFN1-xTB-STO6G-q15
|
||
3
|
||
3 2 2 6 1
|
||
5.38471928492001 -0.00409737701900
|
||
2.08223624769187 -0.02508271857000
|
||
0.56190130412005 0.26484585550000
|
||
0.33410344703734 0.50974370540000
|
||
0.20702491907177 0.26544834670000
|
||
0.12870229926272 0.02623132212000
|
||
1 0 0 6 1
|
||
0.09060448938836 0.30196096126945
|
||
0.14216645936026 1.30476826651687
|
||
0.36250104310102 -0.84237061150133
|
||
0.67643681854639 -0.08693662797569
|
||
1.08123614353536 0.08040482815742
|
||
2.33008518323213 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03862265241682 0.08818658740224
|
||
0.05946630435003 0.58260237820929
|
||
0.08931594838566 0.54658006457823
|
||
0.18449497210995 -0.20802232268177
|
||
0.30034048837933 -0.11173787974342
|
||
1.39418914227340 0.00283906105737
|
||
#
|
||
Os GFN1-GTH-q8 GFN1-xTB-GTH-q8 GFN1-xTB-STO6G-GTH-q8 GFN1-UZH-q8 GFN1-xTB-UZH-q8 GFN1-xTB-STO6G-UZH-q8 GFN1-q8 GFN1-xTB-q8 GFN1-xTB-STO6G-q8
|
||
3
|
||
3 2 2 6 1
|
||
6.59476374179058 -0.00409737701900
|
||
2.55015264148991 -0.02508271857000
|
||
0.68817075706312 0.26484585550000
|
||
0.40918257423364 0.50974370540000
|
||
0.25354718745788 0.26544834670000
|
||
0.15762404904557 0.02623132212000
|
||
1 0 0 6 1
|
||
0.10284901265550 0.30196096126945
|
||
0.16137919960298 1.30476826651687
|
||
0.41149036456372 -0.84237061150133
|
||
0.76785222653942 -0.08693662797569
|
||
1.22735717138020 0.08040482815742
|
||
2.64497887595188 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05001197203558 0.08818658740224
|
||
0.07700214677429 0.58260237820929
|
||
0.11565406396193 0.54658006457823
|
||
0.23890014818994 -0.20802232268177
|
||
0.38890700576111 -0.11173787974342
|
||
1.80531745057757 0.00283906105737
|
||
#
|
||
Os GFN1-GTH-q16 GFN1-xTB-GTH-q16 GFN1-xTB-STO6G-GTH-q16 GFN1-UZH-q16 GFN1-xTB-UZH-q16 GFN1-xTB-STO6G-UZH-q16 GFN1-q16 GFN1-xTB-q16 GFN1-xTB-STO6G-q16
|
||
3
|
||
3 2 2 6 1
|
||
6.59476374179058 -0.00409737701900
|
||
2.55015264148991 -0.02508271857000
|
||
0.68817075706312 0.26484585550000
|
||
0.40918257423364 0.50974370540000
|
||
0.25354718745788 0.26544834670000
|
||
0.15762404904557 0.02623132212000
|
||
1 0 0 6 1
|
||
0.10284901265550 0.30196096126945
|
||
0.16137919960298 1.30476826651687
|
||
0.41149036456372 -0.84237061150133
|
||
0.76785222653942 -0.08693662797569
|
||
1.22735717138020 0.08040482815742
|
||
2.64497887595188 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05001197203558 0.08818658740224
|
||
0.07700214677429 0.58260237820929
|
||
0.11565406396193 0.54658006457823
|
||
0.23890014818994 -0.20802232268177
|
||
0.38890700576111 -0.11173787974342
|
||
1.80531745057757 0.00283906105737
|
||
#
|
||
Ir GFN1-GTH-q9 GFN1-xTB-GTH-q9 GFN1-xTB-STO6G-GTH-q9 GFN1-UZH-q9 GFN1-xTB-UZH-q9 GFN1-xTB-STO6G-UZH-q9 GFN1-q9 GFN1-xTB-q9 GFN1-xTB-STO6G-q9
|
||
3
|
||
3 2 2 6 1
|
||
6.90298428048396 -0.00409737701900
|
||
2.66933953759195 -0.02508271857000
|
||
0.72033390494223 0.26484585550000
|
||
0.42830660632823 0.50974370540000
|
||
0.26539726333053 0.26544834670000
|
||
0.16499094969737 0.02623132212000
|
||
1 0 0 6 1
|
||
0.09504404013293 0.30196096126945
|
||
0.14913250723234 1.30476826651687
|
||
0.38026331720761 -0.84237061150133
|
||
0.70958170575562 -0.08693662797569
|
||
1.13421588834144 0.08040482815742
|
||
2.44425757667471 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05001197203558 0.08818658740224
|
||
0.07700214677429 0.58260237820929
|
||
0.11565406396193 0.54658006457823
|
||
0.23890014818994 -0.20802232268177
|
||
0.38890700576111 -0.11173787974342
|
||
1.80531745057757 0.00283906105737
|
||
#
|
||
Ir GFN1-GTH-q17 GFN1-xTB-GTH-q17 GFN1-xTB-STO6G-GTH-q17 GFN1-UZH-q17 GFN1-xTB-UZH-q17 GFN1-xTB-STO6G-UZH-q17 GFN1-q17 GFN1-xTB-q17 GFN1-xTB-STO6G-q17
|
||
3
|
||
3 2 2 6 1
|
||
6.90298428048396 -0.00409737701900
|
||
2.66933953759195 -0.02508271857000
|
||
0.72033390494223 0.26484585550000
|
||
0.42830660632823 0.50974370540000
|
||
0.26539726333053 0.26544834670000
|
||
0.16499094969737 0.02623132212000
|
||
1 0 0 6 1
|
||
0.09504404013293 0.30196096126945
|
||
0.14913250723234 1.30476826651687
|
||
0.38026331720761 -0.84237061150133
|
||
0.70958170575562 -0.08693662797569
|
||
1.13421588834144 0.08040482815742
|
||
2.44425757667471 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05001197203558 0.08818658740224
|
||
0.07700214677429 0.58260237820929
|
||
0.11565406396193 0.54658006457823
|
||
0.23890014818994 -0.20802232268177
|
||
0.38890700576111 -0.11173787974342
|
||
1.80531745057757 0.00283906105737
|
||
#
|
||
Pt GFN1-GTH-q10 GFN1-xTB-GTH-q10 GFN1-xTB-STO6G-GTH-q10 GFN1-UZH-q10 GFN1-xTB-UZH-q10 GFN1-xTB-STO6G-UZH-q10 GFN1-q10 GFN1-xTB-q10 GFN1-xTB-STO6G-q10
|
||
3
|
||
3 2 2 6 1
|
||
6.95024440538991 -0.00409737701900
|
||
2.68761472334309 -0.02508271857000
|
||
0.72526555029130 0.26484585550000
|
||
0.43123893572239 0.50974370540000
|
||
0.26721426121218 0.26544834670000
|
||
0.16612053258127 0.02623132212000
|
||
1 0 0 6 1
|
||
0.10073746118365 0.30196096126945
|
||
0.15806598854096 1.30476826651687
|
||
0.40304222235494 -0.84237061150133
|
||
0.75208776310657 -0.08693662797569
|
||
1.20215879781493 0.08040482815742
|
||
2.59067588466082 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05001197203558 0.08818658740224
|
||
0.07700214677429 0.58260237820929
|
||
0.11565406396193 0.54658006457823
|
||
0.23890014818994 -0.20802232268177
|
||
0.38890700576111 -0.11173787974342
|
||
1.80531745057757 0.00283906105737
|
||
#
|
||
Pt GFN1-GTH-q18 GFN1-xTB-GTH-q18 GFN1-xTB-STO6G-GTH-q18 GFN1-UZH-q18 GFN1-xTB-UZH-q18 GFN1-xTB-STO6G-UZH-q18 GFN1-q18 GFN1-xTB-q18 GFN1-xTB-STO6G-q18
|
||
3
|
||
3 2 2 6 1
|
||
6.95024440538991 -0.00409737701900
|
||
2.68761472334309 -0.02508271857000
|
||
0.72526555029130 0.26484585550000
|
||
0.43123893572239 0.50974370540000
|
||
0.26721426121218 0.26544834670000
|
||
0.16612053258127 0.02623132212000
|
||
1 0 0 6 1
|
||
0.10073746118365 0.30196096126945
|
||
0.15806598854096 1.30476826651687
|
||
0.40304222235494 -0.84237061150133
|
||
0.75208776310657 -0.08693662797569
|
||
1.20215879781493 0.08040482815742
|
||
2.59067588466082 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05001197203558 0.08818658740224
|
||
0.07700214677429 0.58260237820929
|
||
0.11565406396193 0.54658006457823
|
||
0.23890014818994 -0.20802232268177
|
||
0.38890700576111 -0.11173787974342
|
||
1.80531745057757 0.00283906105737
|
||
#
|
||
Au GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1
|
||
3
|
||
3 2 2 6 1
|
||
8.57377435979107 -0.00409737701900
|
||
3.31542329448531 -0.02508271857000
|
||
0.89468266386504 0.26484585550000
|
||
0.53197342631188 0.50974370540000
|
||
0.32963370030194 0.26544834670000
|
||
0.20492516231165 0.02623132212000
|
||
1 0 0 6 1
|
||
0.09933899373080 0.30196096126945
|
||
0.15587166938919 1.30476826651687
|
||
0.39744707012992 -0.84237061150133
|
||
0.74164705667991 -0.08693662797569
|
||
1.18547007117700 0.08040482815742
|
||
2.55471135008755 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05625772795554 0.08818658740224
|
||
0.08661857649082 0.58260237820929
|
||
0.13009754669731 0.54658006457823
|
||
0.26873524474993 -0.20802232268177
|
||
0.43747574109950 -0.11173787974342
|
||
2.03077490997018 0.00283906105737
|
||
#
|
||
Au GFN1-GTH-q11 GFN1-xTB-GTH-q11 GFN1-xTB-STO6G-GTH-q11 GFN1-UZH-q11 GFN1-xTB-UZH-q11 GFN1-xTB-STO6G-UZH-q11 GFN1-q11 GFN1-xTB-q11 GFN1-xTB-STO6G-q11
|
||
3
|
||
3 2 2 6 1
|
||
8.57377435979107 -0.00409737701900
|
||
3.31542329448531 -0.02508271857000
|
||
0.89468266386504 0.26484585550000
|
||
0.53197342631188 0.50974370540000
|
||
0.32963370030194 0.26544834670000
|
||
0.20492516231165 0.02623132212000
|
||
1 0 0 6 1
|
||
0.09933899373080 0.30196096126945
|
||
0.15587166938919 1.30476826651687
|
||
0.39744707012992 -0.84237061150133
|
||
0.74164705667991 -0.08693662797569
|
||
1.18547007117700 0.08040482815742
|
||
2.55471135008755 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05625772795554 0.08818658740224
|
||
0.08661857649082 0.58260237820929
|
||
0.13009754669731 0.54658006457823
|
||
0.26873524474993 -0.20802232268177
|
||
0.43747574109950 -0.11173787974342
|
||
2.03077490997018 0.00283906105737
|
||
#
|
||
Au GFN1-GTH-q19 GFN1-xTB-GTH-q19 GFN1-xTB-STO6G-GTH-q19 GFN1-UZH-q19 GFN1-xTB-UZH-q19 GFN1-xTB-STO6G-UZH-q19 GFN1-q19 GFN1-xTB-q19 GFN1-xTB-STO6G-q19
|
||
3
|
||
3 2 2 6 1
|
||
8.57377435979107 -0.00409737701900
|
||
3.31542329448531 -0.02508271857000
|
||
0.89468266386504 0.26484585550000
|
||
0.53197342631188 0.50974370540000
|
||
0.32963370030194 0.26544834670000
|
||
0.20492516231165 0.02623132212000
|
||
1 0 0 6 1
|
||
0.09933899373080 0.30196096126945
|
||
0.15587166938919 1.30476826651687
|
||
0.39744707012992 -0.84237061150133
|
||
0.74164705667991 -0.08693662797569
|
||
1.18547007117700 0.08040482815742
|
||
2.55471135008755 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05625772795554 0.08818658740224
|
||
0.08661857649082 0.58260237820929
|
||
0.13009754669731 0.54658006457823
|
||
0.26873524474993 -0.20802232268177
|
||
0.43747574109950 -0.11173787974342
|
||
2.03077490997018 0.00283906105737
|
||
#
|
||
Hg GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2
|
||
2
|
||
1 0 0 6 1
|
||
0.07817324675253 0.30196096126945
|
||
0.12266073990954 1.30476826651687
|
||
0.31276467293931 -0.84237061150133
|
||
0.58362739733637 -0.08693662797569
|
||
0.93288688471099 0.08040482815742
|
||
2.01038960886861 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05446713780514 0.08818658740224
|
||
0.08386165089957 0.58260237820929
|
||
0.12595675761511 0.54658006457823
|
||
0.26018184773583 -0.20802232268177
|
||
0.42355161402363 -0.11173787974342
|
||
1.96613871359996 0.00283906105737
|
||
#
|
||
Hg GFN1-GTH-q12 GFN1-xTB-GTH-q12 GFN1-xTB-STO6G-GTH-q12 GFN1-UZH-q12 GFN1-xTB-UZH-q12 GFN1-xTB-STO6G-UZH-q12 GFN1-q12 GFN1-xTB-q12 GFN1-xTB-STO6G-q12
|
||
2
|
||
1 0 0 6 1
|
||
0.07817324675253 0.30196096126945
|
||
0.12266073990954 1.30476826651687
|
||
0.31276467293931 -0.84237061150133
|
||
0.58362739733637 -0.08693662797569
|
||
0.93288688471099 0.08040482815742
|
||
2.01038960886861 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05446713780514 0.08818658740224
|
||
0.08386165089957 0.58260237820929
|
||
0.12595675761511 0.54658006457823
|
||
0.26018184773583 -0.20802232268177
|
||
0.42355161402363 -0.11173787974342
|
||
1.96613871359996 0.00283906105737
|
||
#
|
||
Hg GFN1-GTH-q20 GFN1-xTB-GTH-q20 GFN1-xTB-STO6G-GTH-q20 GFN1-UZH-q20 GFN1-xTB-UZH-q20 GFN1-xTB-STO6G-UZH-q20 GFN1-q20 GFN1-xTB-q20 GFN1-xTB-STO6G-q20
|
||
2
|
||
1 0 0 6 1
|
||
0.07817324675253 0.30196096126945
|
||
0.12266073990954 1.30476826651687
|
||
0.31276467293931 -0.84237061150133
|
||
0.58362739733637 -0.08693662797569
|
||
0.93288688471099 0.08040482815742
|
||
2.01038960886861 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05446713780514 0.08818658740224
|
||
0.08386165089957 0.58260237820929
|
||
0.12595675761511 0.54658006457823
|
||
0.26018184773583 -0.20802232268177
|
||
0.42355161402363 -0.11173787974342
|
||
1.96613871359996 0.00283906105737
|
||
#
|
||
Tl GFN1-GTH-q3 GFN1-xTB-GTH-q3 GFN1-xTB-STO6G-GTH-q3 GFN1-UZH-q3 GFN1-xTB-UZH-q3 GFN1-xTB-STO6G-UZH-q3 GFN1-q3 GFN1-xTB-q3 GFN1-xTB-STO6G-q3
|
||
2
|
||
1 0 0 6 1
|
||
0.12879967732072 0.30196096126945
|
||
0.20209808824089 1.30476826651687
|
||
0.51531682033663 -0.84237061150133
|
||
0.96159522055447 -0.08693662797569
|
||
1.53704156753119 0.08040482815742
|
||
3.31235484859575 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05421854515488 0.08818658740224
|
||
0.08347889919107 0.58260237820929
|
||
0.12538188025869 0.54658006457823
|
||
0.25899435565008 -0.20802232268177
|
||
0.42161848842729 -0.11173787974342
|
||
1.95716508925910 0.00283906105737
|
||
#
|
||
Tl GFN1-GTH-q13 GFN1-xTB-GTH-q13 GFN1-xTB-STO6G-GTH-q13 GFN1-UZH-q13 GFN1-xTB-UZH-q13 GFN1-xTB-STO6G-UZH-q13 GFN1-q13 GFN1-xTB-q13 GFN1-xTB-STO6G-q13
|
||
2
|
||
1 0 0 6 1
|
||
0.12879967732072 0.30196096126945
|
||
0.20209808824089 1.30476826651687
|
||
0.51531682033663 -0.84237061150133
|
||
0.96159522055447 -0.08693662797569
|
||
1.53704156753119 0.08040482815742
|
||
3.31235484859575 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05421854515488 0.08818658740224
|
||
0.08347889919107 0.58260237820929
|
||
0.12538188025869 0.54658006457823
|
||
0.25899435565008 -0.20802232268177
|
||
0.42161848842729 -0.11173787974342
|
||
1.95716508925910 0.00283906105737
|
||
#
|
||
Tl GFN1-GTH-q21 GFN1-xTB-GTH-q21 GFN1-xTB-STO6G-GTH-q21 GFN1-UZH-q21 GFN1-xTB-UZH-q21 GFN1-xTB-STO6G-UZH-q21 GFN1-q21 GFN1-xTB-q21 GFN1-xTB-STO6G-q21
|
||
2
|
||
1 0 0 6 1
|
||
0.12879967732072 0.30196096126945
|
||
0.20209808824089 1.30476826651687
|
||
0.51531682033663 -0.84237061150133
|
||
0.96159522055447 -0.08693662797569
|
||
1.53704156753119 0.08040482815742
|
||
3.31235484859575 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05421854515488 0.08818658740224
|
||
0.08347889919107 0.58260237820929
|
||
0.12538188025869 0.54658006457823
|
||
0.25899435565008 -0.20802232268177
|
||
0.42161848842729 -0.11173787974342
|
||
1.95716508925910 0.00283906105737
|
||
#
|
||
Pb GFN1-GTH-q4 GFN1-xTB-GTH-q4 GFN1-xTB-STO6G-GTH-q4 GFN1-UZH-q4 GFN1-xTB-UZH-q4 GFN1-xTB-STO6G-UZH-q4 GFN1-q4 GFN1-xTB-q4 GFN1-xTB-STO6G-q4
|
||
2
|
||
1 0 0 6 1
|
||
0.14901157047395 0.30196096126945
|
||
0.23381233668444 1.30476826651687
|
||
0.59618292753015 -0.84237061150133
|
||
1.11249357883305 -0.08693662797569
|
||
1.77824186074047 0.08040482815742
|
||
3.83214623067122 0.01125817732456
|
||
2 1 1 6 1
|
||
0.07856794255824 0.08818658740224
|
||
0.12096903997947 0.58260237820929
|
||
0.18169053296927 0.54658006457823
|
||
0.37530799838867 -0.20802232268177
|
||
0.61096617560692 -0.11173787974342
|
||
2.83612247194471 0.00283906105737
|
||
#
|
||
Pb GFN1-GTH-q14 GFN1-xTB-GTH-q14 GFN1-xTB-STO6G-GTH-q14 GFN1-UZH-q14 GFN1-xTB-UZH-q14 GFN1-xTB-STO6G-UZH-q14 GFN1-q14 GFN1-xTB-q14 GFN1-xTB-STO6G-q14
|
||
2
|
||
1 0 0 6 1
|
||
0.14901157047395 0.30196096126945
|
||
0.23381233668444 1.30476826651687
|
||
0.59618292753015 -0.84237061150133
|
||
1.11249357883305 -0.08693662797569
|
||
1.77824186074047 0.08040482815742
|
||
3.83214623067122 0.01125817732456
|
||
2 1 1 6 1
|
||
0.07856794255824 0.08818658740224
|
||
0.12096903997947 0.58260237820929
|
||
0.18169053296927 0.54658006457823
|
||
0.37530799838867 -0.20802232268177
|
||
0.61096617560692 -0.11173787974342
|
||
2.83612247194471 0.00283906105737
|
||
#
|
||
Pb GFN1-GTH-q22 GFN1-xTB-GTH-q22 GFN1-xTB-STO6G-GTH-q22 GFN1-UZH-q22 GFN1-xTB-UZH-q22 GFN1-xTB-STO6G-UZH-q22 GFN1-q22 GFN1-xTB-q22 GFN1-xTB-STO6G-q22
|
||
2
|
||
1 0 0 6 1
|
||
0.14901157047395 0.30196096126945
|
||
0.23381233668444 1.30476826651687
|
||
0.59618292753015 -0.84237061150133
|
||
1.11249357883305 -0.08693662797569
|
||
1.77824186074047 0.08040482815742
|
||
3.83214623067122 0.01125817732456
|
||
2 1 1 6 1
|
||
0.07856794255824 0.08818658740224
|
||
0.12096903997947 0.58260237820929
|
||
0.18169053296927 0.54658006457823
|
||
0.37530799838867 -0.20802232268177
|
||
0.61096617560692 -0.11173787974342
|
||
2.83612247194471 0.00283906105737
|
||
#
|
||
Bi GFN1-GTH-q5 GFN1-xTB-GTH-q5 GFN1-xTB-STO6G-GTH-q5 GFN1-UZH-q5 GFN1-xTB-UZH-q5 GFN1-xTB-STO6G-UZH-q5 GFN1-q5 GFN1-xTB-q5 GFN1-xTB-STO6G-q5
|
||
2
|
||
1 0 0 6 1
|
||
0.15407228380721 0.30196096126945
|
||
0.24175304361059 1.30476826651687
|
||
0.61643042160607 -0.84237061150133
|
||
1.15027595418592 -0.08693662797569
|
||
1.83863430050733 0.08040482815742
|
||
3.96229312774022 0.01125817732456
|
||
2 1 1 6 1
|
||
0.09351724278054 0.08818658740224
|
||
0.14398609295773 0.58260237820929
|
||
0.21626120182564 0.54658006457823
|
||
0.44671870052819 -0.20802232268177
|
||
0.72721609239768 -0.11173787974342
|
||
3.37575791255556 0.00283906105737
|
||
#
|
||
Bi GFN1-GTH-q15 GFN1-xTB-GTH-q15 GFN1-xTB-STO6G-GTH-q15 GFN1-UZH-q15 GFN1-xTB-UZH-q15 GFN1-xTB-STO6G-UZH-q15 GFN1-q15 GFN1-xTB-q15 GFN1-xTB-STO6G-q15
|
||
2
|
||
1 0 0 6 1
|
||
0.15407228380721 0.30196096126945
|
||
0.24175304361059 1.30476826651687
|
||
0.61643042160607 -0.84237061150133
|
||
1.15027595418592 -0.08693662797569
|
||
1.83863430050733 0.08040482815742
|
||
3.96229312774022 0.01125817732456
|
||
2 1 1 6 1
|
||
0.09351724278054 0.08818658740224
|
||
0.14398609295773 0.58260237820929
|
||
0.21626120182564 0.54658006457823
|
||
0.44671870052819 -0.20802232268177
|
||
0.72721609239768 -0.11173787974342
|
||
3.37575791255556 0.00283906105737
|
||
#
|
||
Bi GFN1-GTH-q23 GFN1-xTB-GTH-q23 GFN1-xTB-STO6G-GTH-q23 GFN1-UZH-q23 GFN1-xTB-UZH-q23 GFN1-xTB-STO6G-UZH-q23 GFN1-q23 GFN1-xTB-q23 GFN1-xTB-STO6G-q23
|
||
2
|
||
1 0 0 6 1
|
||
0.15407228380721 0.30196096126945
|
||
0.24175304361059 1.30476826651687
|
||
0.61643042160607 -0.84237061150133
|
||
1.15027595418592 -0.08693662797569
|
||
1.83863430050733 0.08040482815742
|
||
3.96229312774022 0.01125817732456
|
||
2 1 1 6 1
|
||
0.09351724278054 0.08818658740224
|
||
0.14398609295773 0.58260237820929
|
||
0.21626120182564 0.54658006457823
|
||
0.44671870052819 -0.20802232268177
|
||
0.72721609239768 -0.11173787974342
|
||
3.37575791255556 0.00283906105737
|
||
#
|
||
Po GFN1-GTH-q6 GFN1-xTB-GTH-q6 GFN1-xTB-STO6G-GTH-q6 GFN1-UZH-q6 GFN1-xTB-UZH-q6 GFN1-xTB-STO6G-UZH-q6 GFN1-q6 GFN1-xTB-q6 GFN1-xTB-STO6G-q6
|
||
3
|
||
1 0 0 6 1
|
||
0.18240343651498 0.30196096126945
|
||
0.28620712858196 1.30476826651687
|
||
0.72978101248902 -0.84237061150133
|
||
1.36179124369047 -0.08693662797569
|
||
2.17672644696104 0.08040482815742
|
||
4.69088836174997 0.01125817732456
|
||
2 1 1 6 1
|
||
0.10423476173065 0.08818658740224
|
||
0.16048758117470 0.58260237820929
|
||
0.24104575983680 0.54658006457823
|
||
0.49791477941081 -0.20802232268177
|
||
0.81055850091354 -0.11173787974342
|
||
3.76263575799936 0.00283906105737
|
||
3 2 2 6 1
|
||
1.35980021991044 -0.00409737701900
|
||
0.52582598232118 -0.02508271857000
|
||
0.14189662942137 0.26484585550000
|
||
0.08437096099448 0.50974370540000
|
||
0.05227988973708 0.26544834670000
|
||
0.03250112133618 0.02623132212000
|
||
#
|
||
Po GFN1-GTH-q16 GFN1-xTB-GTH-q16 GFN1-xTB-STO6G-GTH-q16 GFN1-UZH-q16 GFN1-xTB-UZH-q16 GFN1-xTB-STO6G-UZH-q16 GFN1-q16 GFN1-xTB-q16 GFN1-xTB-STO6G-q16
|
||
3
|
||
1 0 0 6 1
|
||
0.18240343651498 0.30196096126945
|
||
0.28620712858196 1.30476826651687
|
||
0.72978101248902 -0.84237061150133
|
||
1.36179124369047 -0.08693662797569
|
||
2.17672644696104 0.08040482815742
|
||
4.69088836174997 0.01125817732456
|
||
2 1 1 6 1
|
||
0.10423476173065 0.08818658740224
|
||
0.16048758117470 0.58260237820929
|
||
0.24104575983680 0.54658006457823
|
||
0.49791477941081 -0.20802232268177
|
||
0.81055850091354 -0.11173787974342
|
||
3.76263575799936 0.00283906105737
|
||
3 2 2 6 1
|
||
1.35980021991044 -0.00409737701900
|
||
0.52582598232118 -0.02508271857000
|
||
0.14189662942137 0.26484585550000
|
||
0.08437096099448 0.50974370540000
|
||
0.05227988973708 0.26544834670000
|
||
0.03250112133618 0.02623132212000
|
||
#
|
||
Po GFN1-GTH-q24 GFN1-xTB-GTH-q24 GFN1-xTB-STO6G-GTH-q24 GFN1-UZH-q24 GFN1-xTB-UZH-q24 GFN1-xTB-STO6G-UZH-q24 GFN1-q24 GFN1-xTB-q24 GFN1-xTB-STO6G-q24
|
||
3
|
||
1 0 0 6 1
|
||
0.18240343651498 0.30196096126945
|
||
0.28620712858196 1.30476826651687
|
||
0.72978101248902 -0.84237061150133
|
||
1.36179124369047 -0.08693662797569
|
||
2.17672644696104 0.08040482815742
|
||
4.69088836174997 0.01125817732456
|
||
2 1 1 6 1
|
||
0.10423476173065 0.08818658740224
|
||
0.16048758117470 0.58260237820929
|
||
0.24104575983680 0.54658006457823
|
||
0.49791477941081 -0.20802232268177
|
||
0.81055850091354 -0.11173787974342
|
||
3.76263575799936 0.00283906105737
|
||
3 2 2 6 1
|
||
1.35980021991044 -0.00409737701900
|
||
0.52582598232118 -0.02508271857000
|
||
0.14189662942137 0.26484585550000
|
||
0.08437096099448 0.50974370540000
|
||
0.05227988973708 0.26544834670000
|
||
0.03250112133618 0.02623132212000
|
||
#
|
||
At GFN1-GTH-q7 GFN1-xTB-GTH-q7 GFN1-xTB-STO6G-GTH-q7 GFN1-UZH-q7 GFN1-xTB-UZH-q7 GFN1-xTB-STO6G-UZH-q7 GFN1-q7 GFN1-xTB-q7 GFN1-xTB-STO6G-q7
|
||
3
|
||
1 0 0 6 1
|
||
0.22727667082493 0.30196096126945
|
||
0.35661720301597 1.30476826651687
|
||
0.90931509909428 -0.84237061150133
|
||
1.69680673861156 -0.08693662797569
|
||
2.71222488794104 0.08040482815742
|
||
5.84489804819234 0.01125817732456
|
||
2 1 1 6 1
|
||
0.10510833504807 0.08818658740224
|
||
0.16183259953867 0.58260237820929
|
||
0.24306592221425 0.54658006457823
|
||
0.50208771613960 -0.20802232268177
|
||
0.81735165002091 -0.11173787974342
|
||
3.79416975056372 0.00283906105737
|
||
3 2 2 6 1
|
||
1.68036179750153 -0.00409737701900
|
||
0.64978507863782 -0.02508271857000
|
||
0.17534757810939 0.26484585550000
|
||
0.10426071241771 0.50974370540000
|
||
0.06460443836196 0.26544834670000
|
||
0.04016299002575 0.02623132212000
|
||
#
|
||
At GFN1-GTH-q17 GFN1-xTB-GTH-q17 GFN1-xTB-STO6G-GTH-q17 GFN1-UZH-q17 GFN1-xTB-UZH-q17 GFN1-xTB-STO6G-UZH-q17 GFN1-q17 GFN1-xTB-q17 GFN1-xTB-STO6G-q17
|
||
3
|
||
1 0 0 6 1
|
||
0.22727667082493 0.30196096126945
|
||
0.35661720301597 1.30476826651687
|
||
0.90931509909428 -0.84237061150133
|
||
1.69680673861156 -0.08693662797569
|
||
2.71222488794104 0.08040482815742
|
||
5.84489804819234 0.01125817732456
|
||
2 1 1 6 1
|
||
0.10510833504807 0.08818658740224
|
||
0.16183259953867 0.58260237820929
|
||
0.24306592221425 0.54658006457823
|
||
0.50208771613960 -0.20802232268177
|
||
0.81735165002091 -0.11173787974342
|
||
3.79416975056372 0.00283906105737
|
||
3 2 2 6 1
|
||
1.68036179750153 -0.00409737701900
|
||
0.64978507863782 -0.02508271857000
|
||
0.17534757810939 0.26484585550000
|
||
0.10426071241771 0.50974370540000
|
||
0.06460443836196 0.26544834670000
|
||
0.04016299002575 0.02623132212000
|
||
#
|
||
At GFN1-GTH-q25 GFN1-xTB-GTH-q25 GFN1-xTB-STO6G-GTH-q25 GFN1-UZH-q25 GFN1-xTB-UZH-q25 GFN1-xTB-STO6G-UZH-q25 GFN1-q25 GFN1-xTB-q25 GFN1-xTB-STO6G-q25
|
||
3
|
||
1 0 0 6 1
|
||
0.22727667082493 0.30196096126945
|
||
0.35661720301597 1.30476826651687
|
||
0.90931509909428 -0.84237061150133
|
||
1.69680673861156 -0.08693662797569
|
||
2.71222488794104 0.08040482815742
|
||
5.84489804819234 0.01125817732456
|
||
2 1 1 6 1
|
||
0.10510833504807 0.08818658740224
|
||
0.16183259953867 0.58260237820929
|
||
0.24306592221425 0.54658006457823
|
||
0.50208771613960 -0.20802232268177
|
||
0.81735165002091 -0.11173787974342
|
||
3.79416975056372 0.00283906105737
|
||
3 2 2 6 1
|
||
1.68036179750153 -0.00409737701900
|
||
0.64978507863782 -0.02508271857000
|
||
0.17534757810939 0.26484585550000
|
||
0.10426071241771 0.50974370540000
|
||
0.06460443836196 0.26544834670000
|
||
0.04016299002575 0.02623132212000
|
||
#
|
||
Rn GFN1-GTH-q8 GFN1-xTB-GTH-q8 GFN1-xTB-STO6G-GTH-q8 GFN1-UZH-q8 GFN1-xTB-UZH-q8 GFN1-xTB-STO6G-UZH-q8 GFN1-q8 GFN1-xTB-q8 GFN1-xTB-STO6G-q8
|
||
3
|
||
1 0 0 6 1
|
||
0.22776303055331 0.30196096126945
|
||
0.35738034445659 1.30476826651687
|
||
0.91126098400626 -0.84237061150133
|
||
1.70043781285029 -0.08693662797569
|
||
2.71802890185503 0.08040482815742
|
||
5.85740581248150 0.01125817732456
|
||
2 1 1 6 1
|
||
0.11808515249726 0.08818658740224
|
||
0.18181267153374 0.58260237820929
|
||
0.27307517028438 0.54658006457823
|
||
0.56407614581883 -0.20802232268177
|
||
0.91826299210687 -0.11173787974342
|
||
4.26260308843190 0.00283906105737
|
||
3 2 2 6 1
|
||
1.77575269917229 -0.00409737701900
|
||
0.68667212560332 -0.02508271857000
|
||
0.18530172227436 0.26484585550000
|
||
0.11017939218128 0.50974370540000
|
||
0.06827190785361 0.26544834670000
|
||
0.04244296558699 0.02623132212000
|
||
#
|
||
Rn GFN1-GTH-q18 GFN1-xTB-GTH-q18 GFN1-xTB-STO6G-GTH-q18 GFN1-UZH-q18 GFN1-xTB-UZH-q18 GFN1-xTB-STO6G-UZH-q18 GFN1-q18 GFN1-xTB-q18 GFN1-xTB-STO6G-q18
|
||
3
|
||
1 0 0 6 1
|
||
0.22776303055331 0.30196096126945
|
||
0.35738034445659 1.30476826651687
|
||
0.91126098400626 -0.84237061150133
|
||
1.70043781285029 -0.08693662797569
|
||
2.71802890185503 0.08040482815742
|
||
5.85740581248150 0.01125817732456
|
||
2 1 1 6 1
|
||
0.11808515249726 0.08818658740224
|
||
0.18181267153374 0.58260237820929
|
||
0.27307517028438 0.54658006457823
|
||
0.56407614581883 -0.20802232268177
|
||
0.91826299210687 -0.11173787974342
|
||
4.26260308843190 0.00283906105737
|
||
3 2 2 6 1
|
||
1.77575269917229 -0.00409737701900
|
||
0.68667212560332 -0.02508271857000
|
||
0.18530172227436 0.26484585550000
|
||
0.11017939218128 0.50974370540000
|
||
0.06827190785361 0.26544834670000
|
||
0.04244296558699 0.02623132212000
|
||
#
|
||
Rn GFN1-GTH-q26 GFN1-xTB-GTH-q26 GFN1-xTB-STO6G-GTH-q26 GFN1-UZH-q26 GFN1-xTB-UZH-q26 GFN1-xTB-STO6G-UZH-q26 GFN1-q26 GFN1-xTB-q26 GFN1-xTB-STO6G-q26
|
||
3
|
||
1 0 0 6 1
|
||
0.22776303055331 0.30196096126945
|
||
0.35738034445659 1.30476826651687
|
||
0.91126098400626 -0.84237061150133
|
||
1.70043781285029 -0.08693662797569
|
||
2.71802890185503 0.08040482815742
|
||
5.85740581248150 0.01125817732456
|
||
2 1 1 6 1
|
||
0.11808515249726 0.08818658740224
|
||
0.18181267153374 0.58260237820929
|
||
0.27307517028438 0.54658006457823
|
||
0.56407614581883 -0.20802232268177
|
||
0.91826299210687 -0.11173787974342
|
||
4.26260308843190 0.00283906105737
|
||
3 2 2 6 1
|
||
1.77575269917229 -0.00409737701900
|
||
0.68667212560332 -0.02508271857000
|
||
0.18530172227436 0.26484585550000
|
||
0.11017939218128 0.50974370540000
|
||
0.06827190785361 0.26544834670000
|
||
0.04244296558699 0.02623132212000
|
||
#
|
||
|
||
# ---- tblite GFN2-xTB static STO-6G Gaussian basis for UZH GTH potentials ----
|
||
H GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1
|
||
1
|
||
1 0 0 6 1
|
||
34.95257634122100 0.00916359628000
|
||
6.40851661138860 0.04936149294000
|
||
1.79287200759510 0.16853830490000
|
||
0.61589992308678 0.37056279970000
|
||
0.23917196320479 0.41649152980000
|
||
0.09850422237007 0.13033408410000
|
||
#
|
||
He GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2
|
||
2
|
||
1 0 0 6 1
|
||
64.40635143064925 0.00916359628000
|
||
11.80883403251381 0.04936149294000
|
||
3.30368621368727 0.16853830490000
|
||
1.13490537879621 0.37056279970000
|
||
0.44071696930561 0.41649152980000
|
||
0.18151158591097 0.13033408410000
|
||
2 1 1 6 1
|
||
13.20364330425000 0.00792423364600
|
||
3.44324166975000 0.05144104825000
|
||
1.23202467697500 0.18984000600000
|
||
0.51500986492500 0.40498631910000
|
||
0.23549759302500 0.40123628610000
|
||
0.11133495285750 0.10518551890000
|
||
#
|
||
Li GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1
|
||
2
|
||
1 0 0 6 1
|
||
15.57528310190776 -0.00415127781900
|
||
2.85634856362164 -0.02067024148000
|
||
0.80269556900593 -0.05150303337000
|
||
0.11478724851233 0.33462711740000
|
||
0.05209751309630 0.56210613010000
|
||
0.02484500960081 0.17129946970000
|
||
2 1 1 6 1
|
||
1.82617766152022 0.00792423364600
|
||
0.47622999770745 0.05144104825000
|
||
0.17039963074504 0.18984000600000
|
||
0.07123030281239 0.40498631910000
|
||
0.03257134669683 0.40123628610000
|
||
0.01539858349470 0.10518551890000
|
||
#
|
||
Li GFN2-GTH-q3 GFN2-xTB-GTH-q3 GFN2-xTB-STO6G-GTH-q3 GFN2-UZH-q3 GFN2-xTB-UZH-q3 GFN2-xTB-STO6G-UZH-q3 GFN2-q3 GFN2-xTB-q3 GFN2-xTB-STO6G-q3
|
||
2
|
||
1 0 0 6 1
|
||
15.57528310190776 -0.00415127781900
|
||
2.85634856362164 -0.02067024148000
|
||
0.80269556900593 -0.05150303337000
|
||
0.11478724851233 0.33462711740000
|
||
0.05209751309630 0.56210613010000
|
||
0.02484500960081 0.17129946970000
|
||
2 1 1 6 1
|
||
1.82617766152022 0.00792423364600
|
||
0.47622999770745 0.05144104825000
|
||
0.17039963074504 0.18984000600000
|
||
0.07123030281239 0.40498631910000
|
||
0.03257134669683 0.40123628610000
|
||
0.01539858349470 0.10518551890000
|
||
#
|
||
Be GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2
|
||
2
|
||
1 0 0 6 1
|
||
29.64077982394047 -0.00415127781900
|
||
5.43581765549849 -0.02067024148000
|
||
1.52758203307670 -0.05150303337000
|
||
0.21844762226718 0.33462711740000
|
||
0.09914496609524 0.56210613010000
|
||
0.04728167407828 0.17129946970000
|
||
2 1 1 6 1
|
||
5.28868262657173 0.00792423364600
|
||
1.37918088047964 0.05144104825000
|
||
0.49348406000396 0.18984000600000
|
||
0.20628576994845 0.40498631910000
|
||
0.09432790633097 0.40123628610000
|
||
0.04459490591647 0.10518551890000
|
||
#
|
||
Be GFN2-GTH-q4 GFN2-xTB-GTH-q4 GFN2-xTB-STO6G-GTH-q4 GFN2-UZH-q4 GFN2-xTB-UZH-q4 GFN2-xTB-STO6G-UZH-q4 GFN2-q4 GFN2-xTB-q4 GFN2-xTB-STO6G-q4
|
||
2
|
||
1 0 0 6 1
|
||
29.64077982394047 -0.00415127781900
|
||
5.43581765549849 -0.02067024148000
|
||
1.52758203307670 -0.05150303337000
|
||
0.21844762226718 0.33462711740000
|
||
0.09914496609524 0.56210613010000
|
||
0.04728167407828 0.17129946970000
|
||
2 1 1 6 1
|
||
5.28868262657173 0.00792423364600
|
||
1.37918088047964 0.05144104825000
|
||
0.49348406000396 0.18984000600000
|
||
0.20628576994845 0.40498631910000
|
||
0.09432790633097 0.40123628610000
|
||
0.04459490591647 0.10518551890000
|
||
#
|
||
B GFN2-GTH-q3 GFN2-xTB-GTH-q3 GFN2-xTB-STO6G-GTH-q3 GFN2-UZH-q3 GFN2-xTB-UZH-q3 GFN2-xTB-STO6G-UZH-q3 GFN2-q3 GFN2-xTB-q3 GFN2-xTB-STO6G-q3
|
||
2
|
||
1 0 0 6 1
|
||
60.59558741754666 -0.00415127781900
|
||
11.11261464394945 -0.02067024148000
|
||
3.12288445758128 -0.05150303337000
|
||
0.44657941086135 0.33462711740000
|
||
0.20268520247168 0.56210613010000
|
||
0.09665942771669 0.17129946970000
|
||
2 1 1 6 1
|
||
12.85050651234779 0.00792423364600
|
||
3.35115077567017 0.05144104825000
|
||
1.19907367762232 0.18984000600000
|
||
0.50123571734264 0.40498631910000
|
||
0.22919911444714 0.40123628610000
|
||
0.10835725441680 0.10518551890000
|
||
#
|
||
C GFN2-GTH-q4 GFN2-xTB-GTH-q4 GFN2-xTB-STO6G-GTH-q4 GFN2-UZH-q4 GFN2-xTB-UZH-q4 GFN2-xTB-STO6G-UZH-q4 GFN2-q4 GFN2-xTB-q4 GFN2-xTB-STO6G-q4
|
||
2
|
||
1 0 0 6 1
|
||
121.67616090225562 -0.00415127781900
|
||
22.31417080165835 -0.02067024148000
|
||
6.27076339934585 -0.05150303337000
|
||
0.89673308845365 0.33462711740000
|
||
0.40699262701279 0.56210613010000
|
||
0.19409248397137 0.17129946970000
|
||
2 1 1 6 1
|
||
19.01324635812000 0.00792423364600
|
||
4.95826800444000 0.05144104825000
|
||
1.77411553484400 0.18984000600000
|
||
0.74161420549200 0.40498631910000
|
||
0.33911653395600 0.40123628610000
|
||
0.16032233211480 0.10518551890000
|
||
#
|
||
N GFN2-GTH-q5 GFN2-xTB-GTH-q5 GFN2-xTB-STO6G-GTH-q5 GFN2-UZH-q5 GFN2-xTB-UZH-q5 GFN2-xTB-STO6G-UZH-q5 GFN2-q5 GFN2-xTB-q5 GFN2-xTB-STO6G-q5
|
||
2
|
||
1 0 0 6 1
|
||
151.57636225497740 -0.00415127781900
|
||
27.79756372794060 -0.02067024148000
|
||
7.81171510989775 -0.05150303337000
|
||
1.11709260428314 0.33462711740000
|
||
0.50700532799315 0.56210613010000
|
||
0.24178797591293 0.17129946970000
|
||
2 1 1 6 1
|
||
23.81076612927120 0.00792423364600
|
||
6.20936360031695 0.05144104825000
|
||
2.22176945960818 0.18984000600000
|
||
0.92874210287471 0.40498631910000
|
||
0.42468415590413 0.40123628610000
|
||
0.20077568466652 0.10518551890000
|
||
#
|
||
O GFN2-GTH-q6 GFN2-xTB-GTH-q6 GFN2-xTB-STO6G-GTH-q6 GFN2-UZH-q6 GFN2-xTB-UZH-q6 GFN2-xTB-STO6G-UZH-q6 GFN2-q6 GFN2-xTB-q6 GFN2-xTB-STO6G-q6
|
||
2
|
||
1 0 0 6 1
|
||
164.79033757192514 -0.00415127781900
|
||
30.22087245172697 -0.02067024148000
|
||
8.49271714154419 -0.05150303337000
|
||
1.21447740676911 0.33462711740000
|
||
0.55120454078593 0.56210613010000
|
||
0.26286633073104 0.17129946970000
|
||
2 1 1 6 1
|
||
26.79968305797124 0.00792423364600
|
||
6.98881235390517 0.05144104825000
|
||
2.50066365030488 0.18984000600000
|
||
1.04532520560260 0.40498631910000
|
||
0.47799389218229 0.40123628610000
|
||
0.22597864703712 0.10518551890000
|
||
#
|
||
F GFN2-GTH-q7 GFN2-xTB-GTH-q7 GFN2-xTB-STO6G-GTH-q7 GFN2-UZH-q7 GFN2-xTB-UZH-q7 GFN2-xTB-STO6G-UZH-q7 GFN2-q7 GFN2-xTB-q7 GFN2-xTB-STO6G-q7
|
||
2
|
||
1 0 0 6 1
|
||
161.64697187254677 -0.00415127781900
|
||
29.64441114173915 -0.02067024148000
|
||
8.33071907690888 -0.05150303337000
|
||
1.19131132385820 0.33462711740000
|
||
0.54069034758518 0.56210613010000
|
||
0.25785217140765 0.17129946970000
|
||
2 1 1 6 1
|
||
31.27037002100581 0.00792423364600
|
||
8.15467659976629 0.05144104825000
|
||
2.91782098594088 0.18984000600000
|
||
1.21970494579244 0.40498631910000
|
||
0.55773218824971 0.40123628610000
|
||
0.26367609999012 0.10518551890000
|
||
#
|
||
Ne GFN2-GTH-q8 GFN2-xTB-GTH-q8 GFN2-xTB-STO6G-GTH-q8 GFN2-UZH-q8 GFN2-xTB-UZH-q8 GFN2-xTB-STO6G-UZH-q8 GFN2-q8 GFN2-xTB-q8 GFN2-xTB-STO6G-q8
|
||
3
|
||
1 0 0 6 1
|
||
263.33098726705259 -0.00415127781900
|
||
48.29222572173875 -0.02067024148000
|
||
13.57115728030198 -0.05150303337000
|
||
1.94070562176288 0.33462711740000
|
||
0.88081156971893 0.56210613010000
|
||
0.42005406027195 0.17129946970000
|
||
2 1 1 6 1
|
||
31.36939079325963 0.00792423364600
|
||
8.18049920352335 0.05144104825000
|
||
2.92706055960541 0.18984000600000
|
||
1.22356726419715 0.40498631910000
|
||
0.55949830332779 0.40123628610000
|
||
0.26451105688472 0.10518551890000
|
||
3 2 2 6 1
|
||
19.72635715653271 0.00728382811200
|
||
6.32744744300781 0.05386799363000
|
||
2.62510587567788 0.20721391490000
|
||
1.23601200727980 0.42662690920000
|
||
0.62451955581128 0.38431002040000
|
||
0.32174259960189 0.08902827546000
|
||
#
|
||
Na GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1
|
||
2
|
||
1 0 0 6 1
|
||
1.90939054451036 -0.00677559694700
|
||
0.53673659694483 -0.05639325779000
|
||
0.20962545414702 -0.15878560860000
|
||
0.05038389111042 0.55345276510000
|
||
0.02798646749751 0.50153510200000
|
||
0.01589533825255 0.07223633674000
|
||
2 1 1 6 1
|
||
1.67046565414049 -0.00332992984000
|
||
0.44106935288176 -0.01419488340000
|
||
0.07396519717333 0.16393957700000
|
||
0.03723012431241 0.44853582560000
|
||
0.01998913964869 0.39088130500000
|
||
0.01090652057733 0.07411456232000
|
||
#
|
||
Na GFN2-GTH-q9 GFN2-xTB-GTH-q9 GFN2-xTB-STO6G-GTH-q9 GFN2-UZH-q9 GFN2-xTB-UZH-q9 GFN2-xTB-STO6G-UZH-q9 GFN2-q9 GFN2-xTB-q9 GFN2-xTB-STO6G-q9
|
||
2
|
||
1 0 0 6 1
|
||
1.90939054451036 -0.00677559694700
|
||
0.53673659694483 -0.05639325779000
|
||
0.20962545414702 -0.15878560860000
|
||
0.05038389111042 0.55345276510000
|
||
0.02798646749751 0.50153510200000
|
||
0.01589533825255 0.07223633674000
|
||
2 1 1 6 1
|
||
1.67046565414049 -0.00332992984000
|
||
0.44106935288176 -0.01419488340000
|
||
0.07396519717333 0.16393957700000
|
||
0.03723012431241 0.44853582560000
|
||
0.01998913964869 0.39088130500000
|
||
0.01090652057733 0.07411456232000
|
||
#
|
||
Mg GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2
|
||
3
|
||
1 0 0 6 1
|
||
4.58989295490002 -0.00677559694700
|
||
1.29023553198008 -0.05639325779000
|
||
0.50390864138476 -0.15878560860000
|
||
0.12111543524348 0.55345276510000
|
||
0.06727533577071 0.50153510200000
|
||
0.03821004627414 0.07223633674000
|
||
2 1 1 6 1
|
||
2.61613309164780 -0.00332992984000
|
||
0.69076315752170 -0.01419488340000
|
||
0.11583764052602 0.16393957700000
|
||
0.05830647279604 0.44853582560000
|
||
0.03130519300346 0.39088130500000
|
||
0.01708081176429 0.07411456232000
|
||
3 2 2 6 1
|
||
4.20522179987000 0.00728382811200
|
||
1.34887144715700 0.05386799363000
|
||
0.55961434581000 0.20721391490000
|
||
0.26349034424700 0.42662690920000
|
||
0.13313371697080 0.38431002040000
|
||
0.06858838573470 0.08902827546000
|
||
#
|
||
Mg GFN2-GTH-q10 GFN2-xTB-GTH-q10 GFN2-xTB-STO6G-GTH-q10 GFN2-UZH-q10 GFN2-xTB-UZH-q10 GFN2-xTB-STO6G-UZH-q10 GFN2-q10 GFN2-xTB-q10 GFN2-xTB-STO6G-q10
|
||
3
|
||
1 0 0 6 1
|
||
4.58989295490002 -0.00677559694700
|
||
1.29023553198008 -0.05639325779000
|
||
0.50390864138476 -0.15878560860000
|
||
0.12111543524348 0.55345276510000
|
||
0.06727533577071 0.50153510200000
|
||
0.03821004627414 0.07223633674000
|
||
2 1 1 6 1
|
||
2.61613309164780 -0.00332992984000
|
||
0.69076315752170 -0.01419488340000
|
||
0.11583764052602 0.16393957700000
|
||
0.05830647279604 0.44853582560000
|
||
0.03130519300346 0.39088130500000
|
||
0.01708081176429 0.07411456232000
|
||
3 2 2 6 1
|
||
4.20522179987000 0.00728382811200
|
||
1.34887144715700 0.05386799363000
|
||
0.55961434581000 0.20721391490000
|
||
0.26349034424700 0.42662690920000
|
||
0.13313371697080 0.38431002040000
|
||
0.06858838573470 0.08902827546000
|
||
#
|
||
Al GFN2-GTH-q3 GFN2-xTB-GTH-q3 GFN2-xTB-STO6G-GTH-q3 GFN2-UZH-q3 GFN2-xTB-UZH-q3 GFN2-xTB-STO6G-UZH-q3 GFN2-q3 GFN2-xTB-q3 GFN2-xTB-STO6G-q3
|
||
3
|
||
1 0 0 6 1
|
||
5.98748859227466 -0.00677559694700
|
||
1.68310472705707 -0.05639325779000
|
||
0.65734588398600 -0.15878560860000
|
||
0.15799437895268 0.55345276510000
|
||
0.08776028317579 0.50153510200000
|
||
0.04984478253081 0.07223633674000
|
||
2 1 1 6 1
|
||
9.82811436727849 -0.00332992984000
|
||
2.59501297334596 -0.01419488340000
|
||
0.43517112442027 0.16393957700000
|
||
0.21904186939936 0.44853582560000
|
||
0.11760526179267 0.39088130500000
|
||
0.06416805476805 0.07411456232000
|
||
3 2 2 6 1
|
||
2.48829692300000 0.00728382811200
|
||
0.79814878530000 0.05386799363000
|
||
0.33113274900000 0.20721391490000
|
||
0.15591144630000 0.42662690920000
|
||
0.07877734732000 0.38431002040000
|
||
0.04058484363000 0.08902827546000
|
||
#
|
||
Si GFN2-GTH-q4 GFN2-xTB-GTH-q4 GFN2-xTB-STO6G-GTH-q4 GFN2-UZH-q4 GFN2-xTB-UZH-q4 GFN2-xTB-STO6G-UZH-q4 GFN2-q4 GFN2-xTB-q4 GFN2-xTB-STO6G-q4
|
||
3
|
||
1 0 0 6 1
|
||
10.29951642632397 -0.00677559694700
|
||
2.89523136727383 -0.05639325779000
|
||
1.13074866457795 -0.15878560860000
|
||
0.27177767042255 0.55345276510000
|
||
0.15096287269993 0.50153510200000
|
||
0.08574165086595 0.07223633674000
|
||
2 1 1 6 1
|
||
15.00514413550253 -0.00332992984000
|
||
3.96195467852879 -0.01419488340000
|
||
0.66440063693958 0.16393957700000
|
||
0.33442374592121 0.44853582560000
|
||
0.17955467736190 0.39088130500000
|
||
0.09796903807867 0.07411456232000
|
||
3 2 2 6 1
|
||
3.88796394218750 0.00728382811200
|
||
1.24710747703125 0.05386799363000
|
||
0.51739492031250 0.20721391490000
|
||
0.24361163484375 0.42662690920000
|
||
0.12308960518750 0.38431002040000
|
||
0.06341381817187 0.08902827546000
|
||
#
|
||
P GFN2-GTH-q5 GFN2-xTB-GTH-q5 GFN2-xTB-STO6G-GTH-q5 GFN2-UZH-q5 GFN2-xTB-UZH-q5 GFN2-xTB-STO6G-UZH-q5 GFN2-q5 GFN2-xTB-q5 GFN2-xTB-STO6G-q5
|
||
3
|
||
1 0 0 6 1
|
||
10.80522476896316 -0.00677559694700
|
||
3.03738781381912 -0.05639325779000
|
||
1.18626865303524 -0.15878560860000
|
||
0.28512200908727 0.55345276510000
|
||
0.15837518032614 0.50153510200000
|
||
0.08995158328993 0.07223633674000
|
||
2 1 1 6 1
|
||
18.39419334353877 -0.00332992984000
|
||
4.85679842306666 -0.01419488340000
|
||
0.81446160483867 0.16393957700000
|
||
0.40995641132102 0.44853582560000
|
||
0.22010874546131 0.39088130500000
|
||
0.12009624245034 0.07411456232000
|
||
3 2 2 6 1
|
||
3.39188041118008 0.00728382811200
|
||
1.08798319245691 0.05386799363000
|
||
0.45137807889871 0.20721391490000
|
||
0.21252808525204 0.42662690920000
|
||
0.10738402589723 0.38431002040000
|
||
0.05532255207447 0.08902827546000
|
||
#
|
||
S GFN2-GTH-q6 GFN2-xTB-GTH-q6 GFN2-xTB-STO6G-GTH-q6 GFN2-UZH-q6 GFN2-xTB-UZH-q6 GFN2-xTB-STO6G-UZH-q6 GFN2-q6 GFN2-xTB-q6 GFN2-xTB-STO6G-q6
|
||
3
|
||
1 0 0 6 1
|
||
12.84887751378013 -0.00677559694700
|
||
3.61186600150246 -0.05639325779000
|
||
1.41063429472272 -0.15878560860000
|
||
0.33904873332836 0.55345276510000
|
||
0.18832956618159 0.50153510200000
|
||
0.10696463059082 0.07223633674000
|
||
2 1 1 6 1
|
||
20.83609142665615 -0.00332992984000
|
||
5.50155661049432 -0.01419488340000
|
||
0.92258443439058 0.16393957700000
|
||
0.46437966089060 0.44853582560000
|
||
0.24932900609362 0.39088130500000
|
||
0.13603946859524 0.07411456232000
|
||
3 2 2 6 1
|
||
7.21281018650462 0.00728382811200
|
||
2.31358871835013 0.05386799363000
|
||
0.95985235644343 0.20721391490000
|
||
0.45193950033483 0.42662690920000
|
||
0.22835138683146 0.38431002040000
|
||
0.11764302356619 0.08902827546000
|
||
#
|
||
Cl GFN2-GTH-q7 GFN2-xTB-GTH-q7 GFN2-xTB-STO6G-GTH-q7 GFN2-UZH-q7 GFN2-xTB-UZH-q7 GFN2-xTB-STO6G-UZH-q7 GFN2-q7 GFN2-xTB-q7 GFN2-xTB-STO6G-q7
|
||
3
|
||
1 0 0 6 1
|
||
20.21601962589866 -0.00677559694700
|
||
5.68279632942101 -0.05639325779000
|
||
2.21944761762231 -0.15878560860000
|
||
0.53344860979111 0.55345276510000
|
||
0.29631181416282 0.50153510200000
|
||
0.16829478442626 0.07223633674000
|
||
2 1 1 6 1
|
||
24.56957280057699 -0.00332992984000
|
||
6.48734414195880 -0.01419488340000
|
||
1.08789623549258 0.16393957700000
|
||
0.54758878005125 0.44853582560000
|
||
0.29400462116785 0.39088130500000
|
||
0.16041548095371 0.07411456232000
|
||
3 2 2 6 1
|
||
15.25579007885373 0.00728382811200
|
||
4.89346356042932 0.05386799363000
|
||
2.03018042593053 0.20721391490000
|
||
0.95589568658695 0.42662690920000
|
||
0.48298523483038 0.38431002040000
|
||
0.24882635552027 0.08902827546000
|
||
#
|
||
Ar GFN2-GTH-q8 GFN2-xTB-GTH-q8 GFN2-xTB-STO6G-GTH-q8 GFN2-UZH-q8 GFN2-xTB-UZH-q8 GFN2-xTB-STO6G-UZH-q8 GFN2-q8 GFN2-xTB-q8 GFN2-xTB-STO6G-q8
|
||
3
|
||
1 0 0 6 1
|
||
17.76406742790991 -0.00677559694700
|
||
4.99354368678924 -0.05639325779000
|
||
1.95025617612914 -0.15878560860000
|
||
0.46874791620770 0.55345276510000
|
||
0.26037286982703 0.50153510200000
|
||
0.14788271646134 0.07223633674000
|
||
2 1 1 6 1
|
||
23.46024841102098 -0.00332992984000
|
||
6.19443839473518 -0.01419488340000
|
||
1.03877735837032 0.16393957700000
|
||
0.52286496437531 0.44853582560000
|
||
0.28073021466714 0.39088130500000
|
||
0.15317266859679 0.07411456232000
|
||
3 2 2 6 1
|
||
9.46690276540803 0.00728382811200
|
||
3.03661386746956 0.05386799363000
|
||
1.25981811424893 0.20721391490000
|
||
0.59317619553084 0.42662690920000
|
||
0.29971402540500 0.38431002040000
|
||
0.15440792649909 0.08902827546000
|
||
#
|
||
K GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1
|
||
2
|
||
1 0 0 6 1
|
||
2.48058190033104 0.00137481748800
|
||
0.27667494168707 -0.08666390043000
|
||
0.13181620625589 -0.31306273090000
|
||
0.04049593993760 0.78127873970000
|
||
0.02427301312332 0.43892479880000
|
||
0.01438006009617 0.02487178756000
|
||
2 1 1 6 1
|
||
0.95358848426302 -0.00166591357500
|
||
0.31767152026396 -0.01657464971000
|
||
0.13629284432256 -0.05958513378000
|
||
0.03530456470037 0.40531155540000
|
||
0.01978526075707 0.54339581890000
|
||
0.01124060082441 0.12049704910000
|
||
#
|
||
K GFN2-GTH-q9 GFN2-xTB-GTH-q9 GFN2-xTB-STO6G-GTH-q9 GFN2-UZH-q9 GFN2-xTB-UZH-q9 GFN2-xTB-STO6G-UZH-q9 GFN2-q9 GFN2-xTB-q9 GFN2-xTB-STO6G-q9
|
||
2
|
||
1 0 0 6 1
|
||
2.48058190033104 0.00137481748800
|
||
0.27667494168707 -0.08666390043000
|
||
0.13181620625589 -0.31306273090000
|
||
0.04049593993760 0.78127873970000
|
||
0.02427301312332 0.43892479880000
|
||
0.01438006009617 0.02487178756000
|
||
2 1 1 6 1
|
||
0.95358848426302 -0.00166591357500
|
||
0.31767152026396 -0.01657464971000
|
||
0.13629284432256 -0.05958513378000
|
||
0.03530456470037 0.40531155540000
|
||
0.01978526075707 0.54339581890000
|
||
0.01124060082441 0.12049704910000
|
||
#
|
||
Ca GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2
|
||
3
|
||
1 0 0 6 1
|
||
5.19070533354043 0.00137481748800
|
||
0.57895209800588 -0.08666390043000
|
||
0.27583007227789 -0.31306273090000
|
||
0.08473918615336 0.78127873970000
|
||
0.05079213819285 0.43892479880000
|
||
0.03009078419377 0.02487178756000
|
||
2 1 1 6 1
|
||
1.47728911136152 -0.00166591357500
|
||
0.49213333174666 -0.01657464971000
|
||
0.21114342108464 -0.05958513378000
|
||
0.05469345516847 0.40531155540000
|
||
0.03065111498746 0.54339581890000
|
||
0.01741381893458 0.12049704910000
|
||
3 2 2 6 1
|
||
4.73871266016120 0.00728382811200
|
||
1.51999454672532 0.05386799363000
|
||
0.63060920719560 0.20721391490000
|
||
0.29691775833372 0.42662690920000
|
||
0.15002358023621 0.38431002040000
|
||
0.07728977620897 0.08902827546000
|
||
#
|
||
Ca GFN2-GTH-q10 GFN2-xTB-GTH-q10 GFN2-xTB-STO6G-GTH-q10 GFN2-UZH-q10 GFN2-xTB-UZH-q10 GFN2-xTB-STO6G-UZH-q10 GFN2-q10 GFN2-xTB-q10 GFN2-xTB-STO6G-q10
|
||
3
|
||
1 0 0 6 1
|
||
5.19070533354043 0.00137481748800
|
||
0.57895209800588 -0.08666390043000
|
||
0.27583007227789 -0.31306273090000
|
||
0.08473918615336 0.78127873970000
|
||
0.05079213819285 0.43892479880000
|
||
0.03009078419377 0.02487178756000
|
||
2 1 1 6 1
|
||
1.47728911136152 -0.00166591357500
|
||
0.49213333174666 -0.01657464971000
|
||
0.21114342108464 -0.05958513378000
|
||
0.05469345516847 0.40531155540000
|
||
0.03065111498746 0.54339581890000
|
||
0.01741381893458 0.12049704910000
|
||
3 2 2 6 1
|
||
4.73871266016120 0.00728382811200
|
||
1.51999454672532 0.05386799363000
|
||
0.63060920719560 0.20721391490000
|
||
0.29691775833372 0.42662690920000
|
||
0.15002358023621 0.38431002040000
|
||
0.07728977620897 0.08902827546000
|
||
#
|
||
Sc GFN2-GTH-q3 GFN2-xTB-GTH-q3 GFN2-xTB-STO6G-GTH-q3 GFN2-UZH-q3 GFN2-xTB-UZH-q3 GFN2-xTB-STO6G-UZH-q3 GFN2-q3 GFN2-xTB-q3 GFN2-xTB-STO6G-q3
|
||
3
|
||
3 2 2 6 1
|
||
14.81432456077280 0.00728382811200
|
||
4.75185860816208 0.05386799363000
|
||
1.97143193444640 0.20721391490000
|
||
0.92823438669168 0.42662690920000
|
||
0.46900881500435 0.38431002040000
|
||
0.24162592503557 0.08902827546000
|
||
1 0 0 6 1
|
||
5.96804129060562 0.00137481748800
|
||
0.66565327911325 -0.08666390043000
|
||
0.31713710464515 -0.31306273090000
|
||
0.09742933366450 0.78127873970000
|
||
0.05839853324256 0.43892479880000
|
||
0.03459704047824 0.02487178756000
|
||
2 1 1 6 1
|
||
2.48262222328931 -0.00166591357500
|
||
0.82704268028459 -0.01657464971000
|
||
0.35483193198585 -0.05958513378000
|
||
0.09191375352695 0.40531155540000
|
||
0.05150998450556 0.54339581890000
|
||
0.02926436913861 0.12049704910000
|
||
#
|
||
Sc GFN2-GTH-q11 GFN2-xTB-GTH-q11 GFN2-xTB-STO6G-GTH-q11 GFN2-UZH-q11 GFN2-xTB-UZH-q11 GFN2-xTB-STO6G-UZH-q11 GFN2-q11 GFN2-xTB-q11 GFN2-xTB-STO6G-q11
|
||
3
|
||
3 2 2 6 1
|
||
14.81432456077280 0.00728382811200
|
||
4.75185860816208 0.05386799363000
|
||
1.97143193444640 0.20721391490000
|
||
0.92823438669168 0.42662690920000
|
||
0.46900881500435 0.38431002040000
|
||
0.24162592503557 0.08902827546000
|
||
1 0 0 6 1
|
||
5.96804129060562 0.00137481748800
|
||
0.66565327911325 -0.08666390043000
|
||
0.31713710464515 -0.31306273090000
|
||
0.09742933366450 0.78127873970000
|
||
0.05839853324256 0.43892479880000
|
||
0.03459704047824 0.02487178756000
|
||
2 1 1 6 1
|
||
2.48262222328931 -0.00166591357500
|
||
0.82704268028459 -0.01657464971000
|
||
0.35483193198585 -0.05958513378000
|
||
0.09191375352695 0.40531155540000
|
||
0.05150998450556 0.54339581890000
|
||
0.02926436913861 0.12049704910000
|
||
#
|
||
Ti GFN2-GTH-q4 GFN2-xTB-GTH-q4 GFN2-xTB-STO6G-GTH-q4 GFN2-UZH-q4 GFN2-xTB-UZH-q4 GFN2-xTB-STO6G-UZH-q4 GFN2-q4 GFN2-xTB-q4 GFN2-xTB-STO6G-q4
|
||
3
|
||
3 2 2 6 1
|
||
8.51614097886539 0.00728382811200
|
||
2.73164649881495 0.05386799363000
|
||
1.13329448231739 0.20721391490000
|
||
0.53360346373325 0.42662690920000
|
||
0.26961372234843 0.38431002040000
|
||
0.13890072634161 0.08902827546000
|
||
1 0 0 6 1
|
||
6.98567945380016 0.00137481748800
|
||
0.77915688059596 -0.08666390043000
|
||
0.37121361064385 -0.31306273090000
|
||
0.11404245735513 0.78127873970000
|
||
0.06835633567864 0.43892479880000
|
||
0.04049634093711 0.02487178756000
|
||
2 1 1 6 1
|
||
2.19050078261230 -0.00166591357500
|
||
0.72972747179266 -0.01657464971000
|
||
0.31308010434267 -0.05958513378000
|
||
0.08109858485310 0.40531155540000
|
||
0.04544898547725 0.54339581890000
|
||
0.02582093356751 0.12049704910000
|
||
#
|
||
Ti GFN2-GTH-q12 GFN2-xTB-GTH-q12 GFN2-xTB-STO6G-GTH-q12 GFN2-UZH-q12 GFN2-xTB-UZH-q12 GFN2-xTB-STO6G-UZH-q12 GFN2-q12 GFN2-xTB-q12 GFN2-xTB-STO6G-q12
|
||
3
|
||
3 2 2 6 1
|
||
8.51614097886539 0.00728382811200
|
||
2.73164649881495 0.05386799363000
|
||
1.13329448231739 0.20721391490000
|
||
0.53360346373325 0.42662690920000
|
||
0.26961372234843 0.38431002040000
|
||
0.13890072634161 0.08902827546000
|
||
1 0 0 6 1
|
||
6.98567945380016 0.00137481748800
|
||
0.77915688059596 -0.08666390043000
|
||
0.37121361064385 -0.31306273090000
|
||
0.11404245735513 0.78127873970000
|
||
0.06835633567864 0.43892479880000
|
||
0.04049634093711 0.02487178756000
|
||
2 1 1 6 1
|
||
2.19050078261230 -0.00166591357500
|
||
0.72972747179266 -0.01657464971000
|
||
0.31308010434267 -0.05958513378000
|
||
0.08109858485310 0.40531155540000
|
||
0.04544898547725 0.54339581890000
|
||
0.02582093356751 0.12049704910000
|
||
#
|
||
V GFN2-GTH-q5 GFN2-xTB-GTH-q5 GFN2-xTB-STO6G-GTH-q5 GFN2-UZH-q5 GFN2-xTB-UZH-q5 GFN2-xTB-STO6G-UZH-q5 GFN2-q5 GFN2-xTB-q5 GFN2-xTB-STO6G-q5
|
||
3
|
||
3 2 2 6 1
|
||
6.96937125736969 0.00728382811200
|
||
2.23550298678497 0.05386799363000
|
||
0.92745646306231 0.20721391490000
|
||
0.43668612957496 0.42662690920000
|
||
0.22064431903967 0.38431002040000
|
||
0.11367246411202 0.08902827546000
|
||
1 0 0 6 1
|
||
6.18498881469779 0.00137481748800
|
||
0.68985080452829 -0.08666390043000
|
||
0.32866552851159 -0.31306273090000
|
||
0.10097104051323 0.78127873970000
|
||
0.06052141017666 0.43892479880000
|
||
0.03585469636686 0.02487178756000
|
||
2 1 1 6 1
|
||
2.10269518659595 -0.00166591357500
|
||
0.70047655524478 -0.01657464971000
|
||
0.30053037809702 -0.05958513378000
|
||
0.07784777132423 0.40531155540000
|
||
0.04362717592126 0.54339581890000
|
||
0.02478590884641 0.12049704910000
|
||
#
|
||
V GFN2-GTH-q13 GFN2-xTB-GTH-q13 GFN2-xTB-STO6G-GTH-q13 GFN2-UZH-q13 GFN2-xTB-UZH-q13 GFN2-xTB-STO6G-UZH-q13 GFN2-q13 GFN2-xTB-q13 GFN2-xTB-STO6G-q13
|
||
3
|
||
3 2 2 6 1
|
||
6.96937125736969 0.00728382811200
|
||
2.23550298678497 0.05386799363000
|
||
0.92745646306231 0.20721391490000
|
||
0.43668612957496 0.42662690920000
|
||
0.22064431903967 0.38431002040000
|
||
0.11367246411202 0.08902827546000
|
||
1 0 0 6 1
|
||
6.18498881469779 0.00137481748800
|
||
0.68985080452829 -0.08666390043000
|
||
0.32866552851159 -0.31306273090000
|
||
0.10097104051323 0.78127873970000
|
||
0.06052141017666 0.43892479880000
|
||
0.03585469636686 0.02487178756000
|
||
2 1 1 6 1
|
||
2.10269518659595 -0.00166591357500
|
||
0.70047655524478 -0.01657464971000
|
||
0.30053037809702 -0.05958513378000
|
||
0.07784777132423 0.40531155540000
|
||
0.04362717592126 0.54339581890000
|
||
0.02478590884641 0.12049704910000
|
||
#
|
||
Cr GFN2-GTH-q6 GFN2-xTB-GTH-q6 GFN2-xTB-STO6G-GTH-q6 GFN2-UZH-q6 GFN2-xTB-UZH-q6 GFN2-xTB-STO6G-UZH-q6 GFN2-q6 GFN2-xTB-q6 GFN2-xTB-STO6G-q6
|
||
3
|
||
3 2 2 6 1
|
||
6.11943314091618 0.00728382811200
|
||
1.96287592650245 0.05386799363000
|
||
0.81435004783522 0.20721391490000
|
||
0.38343079666960 0.42662690920000
|
||
0.19373600694015 0.38431002040000
|
||
0.09980972722053 0.08902827546000
|
||
1 0 0 6 1
|
||
6.29503679318653 0.00137481748800
|
||
0.70212514952254 -0.08666390043000
|
||
0.33451339309070 -0.31306273090000
|
||
0.10276759330052 0.78127873970000
|
||
0.06159825268111 0.43892479880000
|
||
0.03649265012437 0.02487178756000
|
||
2 1 1 6 1
|
||
2.78876632207680 -0.00166591357500
|
||
0.92902929493716 -0.01657464971000
|
||
0.39858796583578 -0.05958513378000
|
||
0.10324808098753 0.40531155540000
|
||
0.05786192868662 0.54339581890000
|
||
0.03287309938862 0.12049704910000
|
||
#
|
||
Cr GFN2-GTH-q14 GFN2-xTB-GTH-q14 GFN2-xTB-STO6G-GTH-q14 GFN2-UZH-q14 GFN2-xTB-UZH-q14 GFN2-xTB-STO6G-UZH-q14 GFN2-q14 GFN2-xTB-q14 GFN2-xTB-STO6G-q14
|
||
3
|
||
3 2 2 6 1
|
||
6.11943314091618 0.00728382811200
|
||
1.96287592650245 0.05386799363000
|
||
0.81435004783522 0.20721391490000
|
||
0.38343079666960 0.42662690920000
|
||
0.19373600694015 0.38431002040000
|
||
0.09980972722053 0.08902827546000
|
||
1 0 0 6 1
|
||
6.29503679318653 0.00137481748800
|
||
0.70212514952254 -0.08666390043000
|
||
0.33451339309070 -0.31306273090000
|
||
0.10276759330052 0.78127873970000
|
||
0.06159825268111 0.43892479880000
|
||
0.03649265012437 0.02487178756000
|
||
2 1 1 6 1
|
||
2.78876632207680 -0.00166591357500
|
||
0.92902929493716 -0.01657464971000
|
||
0.39858796583578 -0.05958513378000
|
||
0.10324808098753 0.40531155540000
|
||
0.05786192868662 0.54339581890000
|
||
0.03287309938862 0.12049704910000
|
||
#
|
||
Mn GFN2-GTH-q7 GFN2-xTB-GTH-q7 GFN2-xTB-STO6G-GTH-q7 GFN2-UZH-q7 GFN2-xTB-UZH-q7 GFN2-xTB-STO6G-UZH-q7 GFN2-q7 GFN2-xTB-q7 GFN2-xTB-STO6G-q7
|
||
3
|
||
3 2 2 6 1
|
||
8.41751176266834 0.00728382811200
|
||
2.70001008582294 0.05386799363000
|
||
1.12016929488933 0.20721391490000
|
||
0.52742356470168 0.42662690920000
|
||
0.26649120592025 0.38431002040000
|
||
0.13729205525428 0.08902827546000
|
||
1 0 0 6 1
|
||
4.82904754231260 0.00137481748800
|
||
0.53861412396628 -0.08666390043000
|
||
0.25661185658576 -0.31306273090000
|
||
0.07883505850107 0.78127873970000
|
||
0.04725324100447 0.43892479880000
|
||
0.02799423548823 0.02487178756000
|
||
2 1 1 6 1
|
||
3.67571180800165 -0.00166591357500
|
||
1.22449985226332 -0.01657464971000
|
||
0.52535577504352 -0.05958513378000
|
||
0.13608533186701 0.40531155540000
|
||
0.07626446605565 0.54339581890000
|
||
0.04332813353052 0.12049704910000
|
||
#
|
||
Mn GFN2-GTH-q15 GFN2-xTB-GTH-q15 GFN2-xTB-STO6G-GTH-q15 GFN2-UZH-q15 GFN2-xTB-UZH-q15 GFN2-xTB-STO6G-UZH-q15 GFN2-q15 GFN2-xTB-q15 GFN2-xTB-STO6G-q15
|
||
3
|
||
3 2 2 6 1
|
||
8.41751176266834 0.00728382811200
|
||
2.70001008582294 0.05386799363000
|
||
1.12016929488933 0.20721391490000
|
||
0.52742356470168 0.42662690920000
|
||
0.26649120592025 0.38431002040000
|
||
0.13729205525428 0.08902827546000
|
||
1 0 0 6 1
|
||
4.82904754231260 0.00137481748800
|
||
0.53861412396628 -0.08666390043000
|
||
0.25661185658576 -0.31306273090000
|
||
0.07883505850107 0.78127873970000
|
||
0.04725324100447 0.43892479880000
|
||
0.02799423548823 0.02487178756000
|
||
2 1 1 6 1
|
||
3.67571180800165 -0.00166591357500
|
||
1.22449985226332 -0.01657464971000
|
||
0.52535577504352 -0.05958513378000
|
||
0.13608533186701 0.40531155540000
|
||
0.07626446605565 0.54339581890000
|
||
0.04332813353052 0.12049704910000
|
||
#
|
||
Fe GFN2-GTH-q8 GFN2-xTB-GTH-q8 GFN2-xTB-STO6G-GTH-q8 GFN2-UZH-q8 GFN2-xTB-UZH-q8 GFN2-xTB-STO6G-UZH-q8 GFN2-q8 GFN2-xTB-q8 GFN2-xTB-STO6G-q8
|
||
3
|
||
3 2 2 6 1
|
||
9.08752979658463 0.00728382811200
|
||
2.91492578778613 0.05386799363000
|
||
1.20933265453485 0.20721391490000
|
||
0.56940548404153 0.42662690920000
|
||
0.28770340245540 0.38431002040000
|
||
0.14822024347990 0.08902827546000
|
||
1 0 0 6 1
|
||
3.37924565305898 0.00137481748800
|
||
0.37690857692770 -0.08666390043000
|
||
0.17957050397470 -0.31306273090000
|
||
0.05516678525406 0.78127873970000
|
||
0.03306662604958 0.43892479880000
|
||
0.01958965981499 0.02487178756000
|
||
2 1 1 6 1
|
||
4.00432631196289 -0.00166591357500
|
||
1.33397209398700 -0.01657464971000
|
||
0.57232342007034 -0.05958513378000
|
||
0.14825157779808 0.40531155540000
|
||
0.08308263107833 0.54339581890000
|
||
0.04720173784212 0.12049704910000
|
||
#
|
||
Fe GFN2-GTH-q16 GFN2-xTB-GTH-q16 GFN2-xTB-STO6G-GTH-q16 GFN2-UZH-q16 GFN2-xTB-UZH-q16 GFN2-xTB-STO6G-UZH-q16 GFN2-q16 GFN2-xTB-q16 GFN2-xTB-STO6G-q16
|
||
3
|
||
3 2 2 6 1
|
||
9.08752979658463 0.00728382811200
|
||
2.91492578778613 0.05386799363000
|
||
1.20933265453485 0.20721391490000
|
||
0.56940548404153 0.42662690920000
|
||
0.28770340245540 0.38431002040000
|
||
0.14822024347990 0.08902827546000
|
||
1 0 0 6 1
|
||
3.37924565305898 0.00137481748800
|
||
0.37690857692770 -0.08666390043000
|
||
0.17957050397470 -0.31306273090000
|
||
0.05516678525406 0.78127873970000
|
||
0.03306662604958 0.43892479880000
|
||
0.01958965981499 0.02487178756000
|
||
2 1 1 6 1
|
||
4.00432631196289 -0.00166591357500
|
||
1.33397209398700 -0.01657464971000
|
||
0.57232342007034 -0.05958513378000
|
||
0.14825157779808 0.40531155540000
|
||
0.08308263107833 0.54339581890000
|
||
0.04720173784212 0.12049704910000
|
||
#
|
||
Co GFN2-GTH-q9 GFN2-xTB-GTH-q9 GFN2-xTB-STO6G-GTH-q9 GFN2-UZH-q9 GFN2-xTB-UZH-q9 GFN2-xTB-STO6G-UZH-q9 GFN2-q9 GFN2-xTB-q9 GFN2-xTB-STO6G-q9
|
||
3
|
||
3 2 2 6 1
|
||
13.46824257053888 0.00728382811200
|
||
4.32008790769274 0.05386799363000
|
||
1.79230064762708 0.20721391490000
|
||
0.84389172324349 0.42662690920000
|
||
0.42639301321410 0.38431002040000
|
||
0.21967093783857 0.08902827546000
|
||
1 0 0 6 1
|
||
6.93102222760605 0.00137481748800
|
||
0.77306061549460 -0.08666390043000
|
||
0.36830916785951 -0.31306273090000
|
||
0.11315016843339 0.78127873970000
|
||
0.06782150327963 0.43892479880000
|
||
0.04017949020251 0.02487178756000
|
||
2 1 1 6 1
|
||
4.03042144631739 -0.00166591357500
|
||
1.34266523692936 -0.01657464971000
|
||
0.57605310026557 -0.05958513378000
|
||
0.14921769407820 0.40531155540000
|
||
0.08362405858738 0.54339581890000
|
||
0.04750933907010 0.12049704910000
|
||
#
|
||
Co GFN2-GTH-q17 GFN2-xTB-GTH-q17 GFN2-xTB-STO6G-GTH-q17 GFN2-UZH-q17 GFN2-xTB-UZH-q17 GFN2-xTB-STO6G-UZH-q17 GFN2-q17 GFN2-xTB-q17 GFN2-xTB-STO6G-q17
|
||
3
|
||
3 2 2 6 1
|
||
13.46824257053888 0.00728382811200
|
||
4.32008790769274 0.05386799363000
|
||
1.79230064762708 0.20721391490000
|
||
0.84389172324349 0.42662690920000
|
||
0.42639301321410 0.38431002040000
|
||
0.21967093783857 0.08902827546000
|
||
1 0 0 6 1
|
||
6.93102222760605 0.00137481748800
|
||
0.77306061549460 -0.08666390043000
|
||
0.36830916785951 -0.31306273090000
|
||
0.11315016843339 0.78127873970000
|
||
0.06782150327963 0.43892479880000
|
||
0.04017949020251 0.02487178756000
|
||
2 1 1 6 1
|
||
4.03042144631739 -0.00166591357500
|
||
1.34266523692936 -0.01657464971000
|
||
0.57605310026557 -0.05958513378000
|
||
0.14921769407820 0.40531155540000
|
||
0.08362405858738 0.54339581890000
|
||
0.04750933907010 0.12049704910000
|
||
#
|
||
Ni GFN2-GTH-q10 GFN2-xTB-GTH-q10 GFN2-xTB-STO6G-GTH-q10 GFN2-UZH-q10 GFN2-xTB-UZH-q10 GFN2-xTB-STO6G-UZH-q10 GFN2-q10 GFN2-xTB-q10 GFN2-xTB-STO6G-q10
|
||
3
|
||
3 2 2 6 1
|
||
14.70228832379658 0.00728382811200
|
||
4.71592174482973 0.05386799363000
|
||
1.95652259352545 0.20721391490000
|
||
0.92121443196541 0.42662690920000
|
||
0.46546184379239 0.38431002040000
|
||
0.23979858155556 0.08902827546000
|
||
1 0 0 6 1
|
||
6.98531828991168 0.00137481748800
|
||
0.77911659771000 -0.08666390043000
|
||
0.37119441867377 -0.31306273090000
|
||
0.11403656129052 0.78127873970000
|
||
0.06835280161439 0.43892479880000
|
||
0.04049424725158 0.02487178756000
|
||
2 1 1 6 1
|
||
4.14523714738014 -0.00166591357500
|
||
1.38091410308987 -0.01657464971000
|
||
0.59246328005379 -0.05958513378000
|
||
0.15346849871111 0.40531155540000
|
||
0.08600627966284 0.54339581890000
|
||
0.04886275040561 0.12049704910000
|
||
#
|
||
Ni GFN2-GTH-q18 GFN2-xTB-GTH-q18 GFN2-xTB-STO6G-GTH-q18 GFN2-UZH-q18 GFN2-xTB-UZH-q18 GFN2-xTB-STO6G-UZH-q18 GFN2-q18 GFN2-xTB-q18 GFN2-xTB-STO6G-q18
|
||
3
|
||
3 2 2 6 1
|
||
14.70228832379658 0.00728382811200
|
||
4.71592174482973 0.05386799363000
|
||
1.95652259352545 0.20721391490000
|
||
0.92121443196541 0.42662690920000
|
||
0.46546184379239 0.38431002040000
|
||
0.23979858155556 0.08902827546000
|
||
1 0 0 6 1
|
||
6.98531828991168 0.00137481748800
|
||
0.77911659771000 -0.08666390043000
|
||
0.37119441867377 -0.31306273090000
|
||
0.11403656129052 0.78127873970000
|
||
0.06835280161439 0.43892479880000
|
||
0.04049424725158 0.02487178756000
|
||
2 1 1 6 1
|
||
4.14523714738014 -0.00166591357500
|
||
1.38091410308987 -0.01657464971000
|
||
0.59246328005379 -0.05958513378000
|
||
0.15346849871111 0.40531155540000
|
||
0.08600627966284 0.54339581890000
|
||
0.04886275040561 0.12049704910000
|
||
#
|
||
Cu GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1
|
||
3
|
||
3 2 2 6 1
|
||
14.04057353015881 0.00728382811200
|
||
4.50366939910876 0.05386799363000
|
||
1.86846419637602 0.20721391490000
|
||
0.87975277617966 0.42662690920000
|
||
0.44451252072594 0.38431002040000
|
||
0.22900582158418 0.08902827546000
|
||
1 0 0 6 1
|
||
7.77528535827631 0.00137481748800
|
||
0.86722660631134 -0.08666390043000
|
||
0.41317265853959 -0.31306273090000
|
||
0.12693291393621 0.78127873970000
|
||
0.07608279473207 0.43892479880000
|
||
0.04507372673402 0.02487178756000
|
||
2 1 1 6 1
|
||
9.41322731526244 -0.00166591357500
|
||
3.13585396759559 -0.01657464971000
|
||
1.34539746046062 -0.05958513378000
|
||
0.34850451560117 0.40531155540000
|
||
0.19530768258169 0.54339581890000
|
||
0.11096015992901 0.12049704910000
|
||
#
|
||
Cu GFN2-GTH-q11 GFN2-xTB-GTH-q11 GFN2-xTB-STO6G-GTH-q11 GFN2-UZH-q11 GFN2-xTB-UZH-q11 GFN2-xTB-STO6G-UZH-q11 GFN2-q11 GFN2-xTB-q11 GFN2-xTB-STO6G-q11
|
||
3
|
||
3 2 2 6 1
|
||
14.04057353015881 0.00728382811200
|
||
4.50366939910876 0.05386799363000
|
||
1.86846419637602 0.20721391490000
|
||
0.87975277617966 0.42662690920000
|
||
0.44451252072594 0.38431002040000
|
||
0.22900582158418 0.08902827546000
|
||
1 0 0 6 1
|
||
7.77528535827631 0.00137481748800
|
||
0.86722660631134 -0.08666390043000
|
||
0.41317265853959 -0.31306273090000
|
||
0.12693291393621 0.78127873970000
|
||
0.07608279473207 0.43892479880000
|
||
0.04507372673402 0.02487178756000
|
||
2 1 1 6 1
|
||
9.41322731526244 -0.00166591357500
|
||
3.13585396759559 -0.01657464971000
|
||
1.34539746046062 -0.05958513378000
|
||
0.34850451560117 0.40531155540000
|
||
0.19530768258169 0.54339581890000
|
||
0.11096015992901 0.12049704910000
|
||
#
|
||
Cu GFN2-GTH-q19 GFN2-xTB-GTH-q19 GFN2-xTB-STO6G-GTH-q19 GFN2-UZH-q19 GFN2-xTB-UZH-q19 GFN2-xTB-STO6G-UZH-q19 GFN2-q19 GFN2-xTB-q19 GFN2-xTB-STO6G-q19
|
||
3
|
||
3 2 2 6 1
|
||
14.04057353015881 0.00728382811200
|
||
4.50366939910876 0.05386799363000
|
||
1.86846419637602 0.20721391490000
|
||
0.87975277617966 0.42662690920000
|
||
0.44451252072594 0.38431002040000
|
||
0.22900582158418 0.08902827546000
|
||
1 0 0 6 1
|
||
7.77528535827631 0.00137481748800
|
||
0.86722660631134 -0.08666390043000
|
||
0.41317265853959 -0.31306273090000
|
||
0.12693291393621 0.78127873970000
|
||
0.07608279473207 0.43892479880000
|
||
0.04507372673402 0.02487178756000
|
||
2 1 1 6 1
|
||
9.41322731526244 -0.00166591357500
|
||
3.13585396759559 -0.01657464971000
|
||
1.34539746046062 -0.05958513378000
|
||
0.34850451560117 0.40531155540000
|
||
0.19530768258169 0.54339581890000
|
||
0.11096015992901 0.12049704910000
|
||
#
|
||
Zn GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2
|
||
2
|
||
1 0 0 6 1
|
||
8.96050909212312 0.00137481748800
|
||
0.99942208326956 -0.08666390043000
|
||
0.47615453232465 -0.31306273090000
|
||
0.14628190182170 0.78127873970000
|
||
0.08768045705553 0.43892479880000
|
||
0.05194452931379 0.02487178756000
|
||
2 1 1 6 1
|
||
3.30736882984709 -0.00166591357500
|
||
1.10179275608929 -0.01657464971000
|
||
0.47270988742280 -0.05958513378000
|
||
0.12244822454159 0.40531155540000
|
||
0.06862200603113 0.54339581890000
|
||
0.03898622247325 0.12049704910000
|
||
#
|
||
Zn GFN2-GTH-q12 GFN2-xTB-GTH-q12 GFN2-xTB-STO6G-GTH-q12 GFN2-UZH-q12 GFN2-xTB-UZH-q12 GFN2-xTB-STO6G-UZH-q12 GFN2-q12 GFN2-xTB-q12 GFN2-xTB-STO6G-q12
|
||
2
|
||
1 0 0 6 1
|
||
8.96050909212312 0.00137481748800
|
||
0.99942208326956 -0.08666390043000
|
||
0.47615453232465 -0.31306273090000
|
||
0.14628190182170 0.78127873970000
|
||
0.08768045705553 0.43892479880000
|
||
0.05194452931379 0.02487178756000
|
||
2 1 1 6 1
|
||
3.30736882984709 -0.00166591357500
|
||
1.10179275608929 -0.01657464971000
|
||
0.47270988742280 -0.05958513378000
|
||
0.12244822454159 0.40531155540000
|
||
0.06862200603113 0.54339581890000
|
||
0.03898622247325 0.12049704910000
|
||
#
|
||
Zn GFN2-GTH-q20 GFN2-xTB-GTH-q20 GFN2-xTB-STO6G-GTH-q20 GFN2-UZH-q20 GFN2-xTB-UZH-q20 GFN2-xTB-STO6G-UZH-q20 GFN2-q20 GFN2-xTB-q20 GFN2-xTB-STO6G-q20
|
||
2
|
||
1 0 0 6 1
|
||
8.96050909212312 0.00137481748800
|
||
0.99942208326956 -0.08666390043000
|
||
0.47615453232465 -0.31306273090000
|
||
0.14628190182170 0.78127873970000
|
||
0.08768045705553 0.43892479880000
|
||
0.05194452931379 0.02487178756000
|
||
2 1 1 6 1
|
||
3.30736882984709 -0.00166591357500
|
||
1.10179275608929 -0.01657464971000
|
||
0.47270988742280 -0.05958513378000
|
||
0.12244822454159 0.40531155540000
|
||
0.06862200603113 0.54339581890000
|
||
0.03898622247325 0.12049704910000
|
||
#
|
||
Ga GFN2-GTH-q3 GFN2-xTB-GTH-q3 GFN2-xTB-STO6G-GTH-q3 GFN2-UZH-q3 GFN2-xTB-UZH-q3 GFN2-xTB-STO6G-UZH-q3 GFN2-q3 GFN2-xTB-q3 GFN2-xTB-STO6G-q3
|
||
3
|
||
1 0 0 6 1
|
||
9.57425274743776 0.00137481748800
|
||
1.06787678336325 -0.08666390043000
|
||
0.50876839613072 -0.31306273090000
|
||
0.15630137596177 0.78127873970000
|
||
0.09368606718992 0.43892479880000
|
||
0.05550243266134 0.02487178756000
|
||
2 1 1 6 1
|
||
6.05339457013571 -0.00166591357500
|
||
2.01658376499670 -0.01657464971000
|
||
0.86518910136397 -0.05958513378000
|
||
0.22411392732303 0.40531155540000
|
||
0.12559714385404 0.54339581890000
|
||
0.07135550934020 0.12049704910000
|
||
3 2 2 6 1
|
||
5.10924896055000 -0.00047498428760
|
||
1.47916724523750 -0.00356677789100
|
||
0.24360763133700 0.11086704810000
|
||
0.12143684071575 0.41596469300000
|
||
0.06509369882925 0.46216725170000
|
||
0.03563973347917 0.10812501960000
|
||
#
|
||
Ga GFN2-GTH-q13 GFN2-xTB-GTH-q13 GFN2-xTB-STO6G-GTH-q13 GFN2-UZH-q13 GFN2-xTB-UZH-q13 GFN2-xTB-STO6G-UZH-q13 GFN2-q13 GFN2-xTB-q13 GFN2-xTB-STO6G-q13
|
||
3
|
||
1 0 0 6 1
|
||
9.57425274743776 0.00137481748800
|
||
1.06787678336325 -0.08666390043000
|
||
0.50876839613072 -0.31306273090000
|
||
0.15630137596177 0.78127873970000
|
||
0.09368606718992 0.43892479880000
|
||
0.05550243266134 0.02487178756000
|
||
2 1 1 6 1
|
||
6.05339457013571 -0.00166591357500
|
||
2.01658376499670 -0.01657464971000
|
||
0.86518910136397 -0.05958513378000
|
||
0.22411392732303 0.40531155540000
|
||
0.12559714385404 0.54339581890000
|
||
0.07135550934020 0.12049704910000
|
||
3 2 2 6 1
|
||
5.10924896055000 -0.00047498428760
|
||
1.47916724523750 -0.00356677789100
|
||
0.24360763133700 0.11086704810000
|
||
0.12143684071575 0.41596469300000
|
||
0.06509369882925 0.46216725170000
|
||
0.03563973347917 0.10812501960000
|
||
#
|
||
Ga GFN2-GTH-q21 GFN2-xTB-GTH-q21 GFN2-xTB-STO6G-GTH-q21 GFN2-UZH-q21 GFN2-xTB-UZH-q21 GFN2-xTB-STO6G-UZH-q21 GFN2-q21 GFN2-xTB-q21 GFN2-xTB-STO6G-q21
|
||
3
|
||
1 0 0 6 1
|
||
9.57425274743776 0.00137481748800
|
||
1.06787678336325 -0.08666390043000
|
||
0.50876839613072 -0.31306273090000
|
||
0.15630137596177 0.78127873970000
|
||
0.09368606718992 0.43892479880000
|
||
0.05550243266134 0.02487178756000
|
||
2 1 1 6 1
|
||
6.05339457013571 -0.00166591357500
|
||
2.01658376499670 -0.01657464971000
|
||
0.86518910136397 -0.05958513378000
|
||
0.22411392732303 0.40531155540000
|
||
0.12559714385404 0.54339581890000
|
||
0.07135550934020 0.12049704910000
|
||
3 2 2 6 1
|
||
5.10924896055000 -0.00047498428760
|
||
1.47916724523750 -0.00356677789100
|
||
0.24360763133700 0.11086704810000
|
||
0.12143684071575 0.41596469300000
|
||
0.06509369882925 0.46216725170000
|
||
0.03563973347917 0.10812501960000
|
||
#
|
||
Ge GFN2-GTH-q4 GFN2-xTB-GTH-q4 GFN2-xTB-STO6G-GTH-q4 GFN2-UZH-q4 GFN2-xTB-UZH-q4 GFN2-xTB-STO6G-UZH-q4 GFN2-q4 GFN2-xTB-q4 GFN2-xTB-STO6G-q4
|
||
3
|
||
1 0 0 6 1
|
||
12.80788473036041 0.00137481748800
|
||
1.42854414943295 -0.08666390043000
|
||
0.68060110214204 -0.31306273090000
|
||
0.20909099219789 0.78127873970000
|
||
0.12532783299777 0.43892479880000
|
||
0.07424796258605 0.02487178756000
|
||
2 1 1 6 1
|
||
8.00591612249797 -0.00166591357500
|
||
2.66703256982516 -0.01657464971000
|
||
1.14425572220119 -0.05958513378000
|
||
0.29640184251059 0.40531155540000
|
||
0.16610848463133 0.54339581890000
|
||
0.09437121866698 0.12049704910000
|
||
3 2 2 6 1
|
||
5.60742969820000 -0.00047498428760
|
||
1.62339443695000 -0.00356677789100
|
||
0.26736075638800 0.11086704810000
|
||
0.13327762110300 0.41596469300000
|
||
0.07144070347700 0.46216725170000
|
||
0.03911480953270 0.10812501960000
|
||
#
|
||
Ge GFN2-GTH-q14 GFN2-xTB-GTH-q14 GFN2-xTB-STO6G-GTH-q14 GFN2-UZH-q14 GFN2-xTB-UZH-q14 GFN2-xTB-STO6G-UZH-q14 GFN2-q14 GFN2-xTB-q14 GFN2-xTB-STO6G-q14
|
||
3
|
||
1 0 0 6 1
|
||
12.80788473036041 0.00137481748800
|
||
1.42854414943295 -0.08666390043000
|
||
0.68060110214204 -0.31306273090000
|
||
0.20909099219789 0.78127873970000
|
||
0.12532783299777 0.43892479880000
|
||
0.07424796258605 0.02487178756000
|
||
2 1 1 6 1
|
||
8.00591612249797 -0.00166591357500
|
||
2.66703256982516 -0.01657464971000
|
||
1.14425572220119 -0.05958513378000
|
||
0.29640184251059 0.40531155540000
|
||
0.16610848463133 0.54339581890000
|
||
0.09437121866698 0.12049704910000
|
||
3 2 2 6 1
|
||
5.60742969820000 -0.00047498428760
|
||
1.62339443695000 -0.00356677789100
|
||
0.26736075638800 0.11086704810000
|
||
0.13327762110300 0.41596469300000
|
||
0.07144070347700 0.46216725170000
|
||
0.03911480953270 0.10812501960000
|
||
#
|
||
Ge GFN2-GTH-q22 GFN2-xTB-GTH-q22 GFN2-xTB-STO6G-GTH-q22 GFN2-UZH-q22 GFN2-xTB-UZH-q22 GFN2-xTB-STO6G-UZH-q22 GFN2-q22 GFN2-xTB-q22 GFN2-xTB-STO6G-q22
|
||
3
|
||
1 0 0 6 1
|
||
12.80788473036041 0.00137481748800
|
||
1.42854414943295 -0.08666390043000
|
||
0.68060110214204 -0.31306273090000
|
||
0.20909099219789 0.78127873970000
|
||
0.12532783299777 0.43892479880000
|
||
0.07424796258605 0.02487178756000
|
||
2 1 1 6 1
|
||
8.00591612249797 -0.00166591357500
|
||
2.66703256982516 -0.01657464971000
|
||
1.14425572220119 -0.05958513378000
|
||
0.29640184251059 0.40531155540000
|
||
0.16610848463133 0.54339581890000
|
||
0.09437121866698 0.12049704910000
|
||
3 2 2 6 1
|
||
5.60742969820000 -0.00047498428760
|
||
1.62339443695000 -0.00356677789100
|
||
0.26736075638800 0.11086704810000
|
||
0.13327762110300 0.41596469300000
|
||
0.07144070347700 0.46216725170000
|
||
0.03911480953270 0.10812501960000
|
||
#
|
||
As GFN2-GTH-q5 GFN2-xTB-GTH-q5 GFN2-xTB-STO6G-GTH-q5 GFN2-UZH-q5 GFN2-xTB-UZH-q5 GFN2-xTB-STO6G-UZH-q5 GFN2-q5 GFN2-xTB-q5 GFN2-xTB-STO6G-q5
|
||
3
|
||
1 0 0 6 1
|
||
13.27143198623630 0.00137481748800
|
||
1.48024649797123 -0.08666390043000
|
||
0.70523364528916 -0.31306273090000
|
||
0.21665848345052 0.78127873970000
|
||
0.12986373992495 0.43892479880000
|
||
0.07693516972725 0.02487178756000
|
||
2 1 1 6 1
|
||
9.07999687495880 -0.00166591357500
|
||
3.02484400646829 -0.01657464971000
|
||
1.29777007687394 -0.05958513378000
|
||
0.33616737454507 0.40531155540000
|
||
0.18839374511034 0.54339581890000
|
||
0.10703214441308 0.12049704910000
|
||
3 2 2 6 1
|
||
5.01413820695116 -0.00047498428760
|
||
1.45163194357584 -0.00356677789100
|
||
0.23907277590565 0.11086704810000
|
||
0.11917624438852 0.41596469300000
|
||
0.06388195307210 0.46216725170000
|
||
0.03497628530207 0.10812501960000
|
||
#
|
||
As GFN2-GTH-q15 GFN2-xTB-GTH-q15 GFN2-xTB-STO6G-GTH-q15 GFN2-UZH-q15 GFN2-xTB-UZH-q15 GFN2-xTB-STO6G-UZH-q15 GFN2-q15 GFN2-xTB-q15 GFN2-xTB-STO6G-q15
|
||
3
|
||
1 0 0 6 1
|
||
13.27143198623630 0.00137481748800
|
||
1.48024649797123 -0.08666390043000
|
||
0.70523364528916 -0.31306273090000
|
||
0.21665848345052 0.78127873970000
|
||
0.12986373992495 0.43892479880000
|
||
0.07693516972725 0.02487178756000
|
||
2 1 1 6 1
|
||
9.07999687495880 -0.00166591357500
|
||
3.02484400646829 -0.01657464971000
|
||
1.29777007687394 -0.05958513378000
|
||
0.33616737454507 0.40531155540000
|
||
0.18839374511034 0.54339581890000
|
||
0.10703214441308 0.12049704910000
|
||
3 2 2 6 1
|
||
5.01413820695116 -0.00047498428760
|
||
1.45163194357584 -0.00356677789100
|
||
0.23907277590565 0.11086704810000
|
||
0.11917624438852 0.41596469300000
|
||
0.06388195307210 0.46216725170000
|
||
0.03497628530207 0.10812501960000
|
||
#
|
||
As GFN2-GTH-q23 GFN2-xTB-GTH-q23 GFN2-xTB-STO6G-GTH-q23 GFN2-UZH-q23 GFN2-xTB-UZH-q23 GFN2-xTB-STO6G-UZH-q23 GFN2-q23 GFN2-xTB-q23 GFN2-xTB-STO6G-q23
|
||
3
|
||
1 0 0 6 1
|
||
13.27143198623630 0.00137481748800
|
||
1.48024649797123 -0.08666390043000
|
||
0.70523364528916 -0.31306273090000
|
||
0.21665848345052 0.78127873970000
|
||
0.12986373992495 0.43892479880000
|
||
0.07693516972725 0.02487178756000
|
||
2 1 1 6 1
|
||
9.07999687495880 -0.00166591357500
|
||
3.02484400646829 -0.01657464971000
|
||
1.29777007687394 -0.05958513378000
|
||
0.33616737454507 0.40531155540000
|
||
0.18839374511034 0.54339581890000
|
||
0.10703214441308 0.12049704910000
|
||
3 2 2 6 1
|
||
5.01413820695116 -0.00047498428760
|
||
1.45163194357584 -0.00356677789100
|
||
0.23907277590565 0.11086704810000
|
||
0.11917624438852 0.41596469300000
|
||
0.06388195307210 0.46216725170000
|
||
0.03497628530207 0.10812501960000
|
||
#
|
||
Se GFN2-GTH-q6 GFN2-xTB-GTH-q6 GFN2-xTB-STO6G-GTH-q6 GFN2-UZH-q6 GFN2-xTB-UZH-q6 GFN2-xTB-STO6G-UZH-q6 GFN2-q6 GFN2-xTB-q6 GFN2-xTB-STO6G-q6
|
||
3
|
||
1 0 0 6 1
|
||
16.09055782629277 0.00137481748800
|
||
1.79468138008580 -0.08666390043000
|
||
0.85503981502079 -0.31306273090000
|
||
0.26268121331089 0.78127873970000
|
||
0.15744947636156 0.43892479880000
|
||
0.09327778635009 0.02487178756000
|
||
2 1 1 6 1
|
||
11.05323475964953 -0.00166591357500
|
||
3.68219409931950 -0.01657464971000
|
||
1.57979760580051 -0.05958513378000
|
||
0.40922226742490 0.40531155540000
|
||
0.22933491284528 0.54339581890000
|
||
0.13029205134301 0.12049704910000
|
||
3 2 2 6 1
|
||
8.04474011018190 -0.00047498428760
|
||
2.32901472590375 -0.00356677789100
|
||
0.38357106848679 0.11086704810000
|
||
0.19120771583121 0.41596469300000
|
||
0.10249292879151 0.46216725170000
|
||
0.05611634814625 0.10812501960000
|
||
#
|
||
Se GFN2-GTH-q16 GFN2-xTB-GTH-q16 GFN2-xTB-STO6G-GTH-q16 GFN2-UZH-q16 GFN2-xTB-UZH-q16 GFN2-xTB-STO6G-UZH-q16 GFN2-q16 GFN2-xTB-q16 GFN2-xTB-STO6G-q16
|
||
3
|
||
1 0 0 6 1
|
||
16.09055782629277 0.00137481748800
|
||
1.79468138008580 -0.08666390043000
|
||
0.85503981502079 -0.31306273090000
|
||
0.26268121331089 0.78127873970000
|
||
0.15744947636156 0.43892479880000
|
||
0.09327778635009 0.02487178756000
|
||
2 1 1 6 1
|
||
11.05323475964953 -0.00166591357500
|
||
3.68219409931950 -0.01657464971000
|
||
1.57979760580051 -0.05958513378000
|
||
0.40922226742490 0.40531155540000
|
||
0.22933491284528 0.54339581890000
|
||
0.13029205134301 0.12049704910000
|
||
3 2 2 6 1
|
||
8.04474011018190 -0.00047498428760
|
||
2.32901472590375 -0.00356677789100
|
||
0.38357106848679 0.11086704810000
|
||
0.19120771583121 0.41596469300000
|
||
0.10249292879151 0.46216725170000
|
||
0.05611634814625 0.10812501960000
|
||
#
|
||
Se GFN2-GTH-q24 GFN2-xTB-GTH-q24 GFN2-xTB-STO6G-GTH-q24 GFN2-UZH-q24 GFN2-xTB-UZH-q24 GFN2-xTB-STO6G-UZH-q24 GFN2-q24 GFN2-xTB-q24 GFN2-xTB-STO6G-q24
|
||
3
|
||
1 0 0 6 1
|
||
16.09055782629277 0.00137481748800
|
||
1.79468138008580 -0.08666390043000
|
||
0.85503981502079 -0.31306273090000
|
||
0.26268121331089 0.78127873970000
|
||
0.15744947636156 0.43892479880000
|
||
0.09327778635009 0.02487178756000
|
||
2 1 1 6 1
|
||
11.05323475964953 -0.00166591357500
|
||
3.68219409931950 -0.01657464971000
|
||
1.57979760580051 -0.05958513378000
|
||
0.40922226742490 0.40531155540000
|
||
0.22933491284528 0.54339581890000
|
||
0.13029205134301 0.12049704910000
|
||
3 2 2 6 1
|
||
8.04474011018190 -0.00047498428760
|
||
2.32901472590375 -0.00356677789100
|
||
0.38357106848679 0.11086704810000
|
||
0.19120771583121 0.41596469300000
|
||
0.10249292879151 0.46216725170000
|
||
0.05611634814625 0.10812501960000
|
||
#
|
||
Br GFN2-GTH-q7 GFN2-xTB-GTH-q7 GFN2-xTB-STO6G-GTH-q7 GFN2-UZH-q7 GFN2-xTB-UZH-q7 GFN2-xTB-STO6G-UZH-q7 GFN2-q7 GFN2-xTB-q7 GFN2-xTB-STO6G-q7
|
||
3
|
||
1 0 0 6 1
|
||
13.95412044852484 0.00137481748800
|
||
1.55639104714693 -0.08666390043000
|
||
0.74151118288691 -0.31306273090000
|
||
0.22780349380524 0.78127873970000
|
||
0.13654398942691 0.43892479880000
|
||
0.08089274964564 0.02487178756000
|
||
2 1 1 6 1
|
||
12.23947133046073 -0.00166591357500
|
||
4.07736830817495 -0.01657464971000
|
||
1.74934197314913 -0.05958513378000
|
||
0.45314012765002 0.40531155540000
|
||
0.25394720657616 0.54339581890000
|
||
0.14427503456466 0.12049704910000
|
||
3 2 2 6 1
|
||
15.77571666140881 -0.00047498428760
|
||
4.56719246524864 -0.00356677789100
|
||
0.75218197394627 0.11086704810000
|
||
0.37495788640961 0.41596469300000
|
||
0.20098839518339 0.46216725170000
|
||
0.11004402830961 0.10812501960000
|
||
#
|
||
Br GFN2-GTH-q17 GFN2-xTB-GTH-q17 GFN2-xTB-STO6G-GTH-q17 GFN2-UZH-q17 GFN2-xTB-UZH-q17 GFN2-xTB-STO6G-UZH-q17 GFN2-q17 GFN2-xTB-q17 GFN2-xTB-STO6G-q17
|
||
3
|
||
1 0 0 6 1
|
||
13.95412044852484 0.00137481748800
|
||
1.55639104714693 -0.08666390043000
|
||
0.74151118288691 -0.31306273090000
|
||
0.22780349380524 0.78127873970000
|
||
0.13654398942691 0.43892479880000
|
||
0.08089274964564 0.02487178756000
|
||
2 1 1 6 1
|
||
12.23947133046073 -0.00166591357500
|
||
4.07736830817495 -0.01657464971000
|
||
1.74934197314913 -0.05958513378000
|
||
0.45314012765002 0.40531155540000
|
||
0.25394720657616 0.54339581890000
|
||
0.14427503456466 0.12049704910000
|
||
3 2 2 6 1
|
||
15.77571666140881 -0.00047498428760
|
||
4.56719246524864 -0.00356677789100
|
||
0.75218197394627 0.11086704810000
|
||
0.37495788640961 0.41596469300000
|
||
0.20098839518339 0.46216725170000
|
||
0.11004402830961 0.10812501960000
|
||
#
|
||
Br GFN2-GTH-q25 GFN2-xTB-GTH-q25 GFN2-xTB-STO6G-GTH-q25 GFN2-UZH-q25 GFN2-xTB-UZH-q25 GFN2-xTB-STO6G-UZH-q25 GFN2-q25 GFN2-xTB-q25 GFN2-xTB-STO6G-q25
|
||
3
|
||
1 0 0 6 1
|
||
13.95412044852484 0.00137481748800
|
||
1.55639104714693 -0.08666390043000
|
||
0.74151118288691 -0.31306273090000
|
||
0.22780349380524 0.78127873970000
|
||
0.13654398942691 0.43892479880000
|
||
0.08089274964564 0.02487178756000
|
||
2 1 1 6 1
|
||
12.23947133046073 -0.00166591357500
|
||
4.07736830817495 -0.01657464971000
|
||
1.74934197314913 -0.05958513378000
|
||
0.45314012765002 0.40531155540000
|
||
0.25394720657616 0.54339581890000
|
||
0.14427503456466 0.12049704910000
|
||
3 2 2 6 1
|
||
15.77571666140881 -0.00047498428760
|
||
4.56719246524864 -0.00356677789100
|
||
0.75218197394627 0.11086704810000
|
||
0.37495788640961 0.41596469300000
|
||
0.20098839518339 0.46216725170000
|
||
0.11004402830961 0.10812501960000
|
||
#
|
||
Kr GFN2-GTH-q8 GFN2-xTB-GTH-q8 GFN2-xTB-STO6G-GTH-q8 GFN2-UZH-q8 GFN2-xTB-UZH-q8 GFN2-xTB-STO6G-UZH-q8 GFN2-q8 GFN2-xTB-q8 GFN2-xTB-STO6G-q8
|
||
3
|
||
1 0 0 6 1
|
||
19.33674157668442 0.00137481748800
|
||
2.15674872393172 -0.08666390043000
|
||
1.02753951226080 -0.31306273090000
|
||
0.31567573937944 0.78127873970000
|
||
0.18921406384140 0.43892479880000
|
||
0.11209607951252 0.02487178756000
|
||
2 1 1 6 1
|
||
11.67686273329410 -0.00166591357500
|
||
3.88994497900836 -0.01657464971000
|
||
1.66893042538655 -0.05958513378000
|
||
0.43231075318982 0.40531155540000
|
||
0.24227408134153 0.54339581890000
|
||
0.13764318155311 0.12049704910000
|
||
3 2 2 6 1
|
||
16.46633812376135 -0.00047498428760
|
||
4.76713274098340 -0.00356677789100
|
||
0.78511062156028 0.11086704810000
|
||
0.39137260590481 0.41596469300000
|
||
0.20978716498742 0.46216725170000
|
||
0.11486148094174 0.10812501960000
|
||
#
|
||
Kr GFN2-GTH-q18 GFN2-xTB-GTH-q18 GFN2-xTB-STO6G-GTH-q18 GFN2-UZH-q18 GFN2-xTB-UZH-q18 GFN2-xTB-STO6G-UZH-q18 GFN2-q18 GFN2-xTB-q18 GFN2-xTB-STO6G-q18
|
||
3
|
||
1 0 0 6 1
|
||
19.33674157668442 0.00137481748800
|
||
2.15674872393172 -0.08666390043000
|
||
1.02753951226080 -0.31306273090000
|
||
0.31567573937944 0.78127873970000
|
||
0.18921406384140 0.43892479880000
|
||
0.11209607951252 0.02487178756000
|
||
2 1 1 6 1
|
||
11.67686273329410 -0.00166591357500
|
||
3.88994497900836 -0.01657464971000
|
||
1.66893042538655 -0.05958513378000
|
||
0.43231075318982 0.40531155540000
|
||
0.24227408134153 0.54339581890000
|
||
0.13764318155311 0.12049704910000
|
||
3 2 2 6 1
|
||
16.46633812376135 -0.00047498428760
|
||
4.76713274098340 -0.00356677789100
|
||
0.78511062156028 0.11086704810000
|
||
0.39137260590481 0.41596469300000
|
||
0.20978716498742 0.46216725170000
|
||
0.11486148094174 0.10812501960000
|
||
#
|
||
Kr GFN2-GTH-q26 GFN2-xTB-GTH-q26 GFN2-xTB-STO6G-GTH-q26 GFN2-UZH-q26 GFN2-xTB-UZH-q26 GFN2-xTB-STO6G-UZH-q26 GFN2-q26 GFN2-xTB-q26 GFN2-xTB-STO6G-q26
|
||
3
|
||
1 0 0 6 1
|
||
19.33674157668442 0.00137481748800
|
||
2.15674872393172 -0.08666390043000
|
||
1.02753951226080 -0.31306273090000
|
||
0.31567573937944 0.78127873970000
|
||
0.18921406384140 0.43892479880000
|
||
0.11209607951252 0.02487178756000
|
||
2 1 1 6 1
|
||
11.67686273329410 -0.00166591357500
|
||
3.88994497900836 -0.01657464971000
|
||
1.66893042538655 -0.05958513378000
|
||
0.43231075318982 0.40531155540000
|
||
0.24227408134153 0.54339581890000
|
||
0.13764318155311 0.12049704910000
|
||
3 2 2 6 1
|
||
16.46633812376135 -0.00047498428760
|
||
4.76713274098340 -0.00356677789100
|
||
0.78511062156028 0.11086704810000
|
||
0.39137260590481 0.41596469300000
|
||
0.20978716498742 0.46216725170000
|
||
0.11486148094174 0.10812501960000
|
||
#
|
||
Rb GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1
|
||
2
|
||
1 0 0 6 1
|
||
1.45924609739258 0.00269543958200
|
||
0.52547523514387 0.01850157487000
|
||
0.19122941221930 -0.09588628125000
|
||
0.10980299633364 -0.52006735600000
|
||
0.03797404430100 1.08761949000000
|
||
0.02290661427694 0.31039643430000
|
||
2 1 1 6 1
|
||
2.86089482024653 0.00011632463870
|
||
0.26492763277321 -0.02920771322000
|
||
0.12743762752229 -0.13810512330000
|
||
0.04091563632208 0.57061348770000
|
||
0.02520406398285 0.47688081400000
|
||
0.01562568457717 0.06021665516000
|
||
#
|
||
Rb GFN2-GTH-q9 GFN2-xTB-GTH-q9 GFN2-xTB-STO6G-GTH-q9 GFN2-UZH-q9 GFN2-xTB-UZH-q9 GFN2-xTB-STO6G-UZH-q9 GFN2-q9 GFN2-xTB-q9 GFN2-xTB-STO6G-q9
|
||
2
|
||
1 0 0 6 1
|
||
1.45924609739258 0.00269543958200
|
||
0.52547523514387 0.01850157487000
|
||
0.19122941221930 -0.09588628125000
|
||
0.10980299633364 -0.52006735600000
|
||
0.03797404430100 1.08761949000000
|
||
0.02290661427694 0.31039643430000
|
||
2 1 1 6 1
|
||
2.86089482024653 0.00011632463870
|
||
0.26492763277321 -0.02920771322000
|
||
0.12743762752229 -0.13810512330000
|
||
0.04091563632208 0.57061348770000
|
||
0.02520406398285 0.47688081400000
|
||
0.01562568457717 0.06021665516000
|
||
#
|
||
Sr GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2
|
||
3
|
||
1 0 0 6 1
|
||
2.83949140138979 0.00269543958200
|
||
1.02250224585175 0.01850157487000
|
||
0.37210602972300 -0.09588628125000
|
||
0.21366146840708 -0.52006735600000
|
||
0.07389224645614 1.08761949000000
|
||
0.04457310825812 0.31039643430000
|
||
2 1 1 6 1
|
||
3.26062950640112 0.00011632463870
|
||
0.30194429042550 -0.02920771322000
|
||
0.14524367886028 -0.13810512330000
|
||
0.04663251865144 0.57061348770000
|
||
0.02872566797007 0.47688081400000
|
||
0.01780896236711 0.06021665516000
|
||
3 2 2 6 1
|
||
10.42703869500000 -0.00047498428760
|
||
3.01870866375000 -0.00356677789100
|
||
0.49715843130000 0.11086704810000
|
||
0.24783028717500 0.41596469300000
|
||
0.13284428332500 0.46216725170000
|
||
0.07273414995750 0.10812501960000
|
||
#
|
||
Sr GFN2-GTH-q10 GFN2-xTB-GTH-q10 GFN2-xTB-STO6G-GTH-q10 GFN2-UZH-q10 GFN2-xTB-UZH-q10 GFN2-xTB-STO6G-UZH-q10 GFN2-q10 GFN2-xTB-q10 GFN2-xTB-STO6G-q10
|
||
3
|
||
1 0 0 6 1
|
||
2.83949140138979 0.00269543958200
|
||
1.02250224585175 0.01850157487000
|
||
0.37210602972300 -0.09588628125000
|
||
0.21366146840708 -0.52006735600000
|
||
0.07389224645614 1.08761949000000
|
||
0.04457310825812 0.31039643430000
|
||
2 1 1 6 1
|
||
3.26062950640112 0.00011632463870
|
||
0.30194429042550 -0.02920771322000
|
||
0.14524367886028 -0.13810512330000
|
||
0.04663251865144 0.57061348770000
|
||
0.02872566797007 0.47688081400000
|
||
0.01780896236711 0.06021665516000
|
||
3 2 2 6 1
|
||
10.42703869500000 -0.00047498428760
|
||
3.01870866375000 -0.00356677789100
|
||
0.49715843130000 0.11086704810000
|
||
0.24783028717500 0.41596469300000
|
||
0.13284428332500 0.46216725170000
|
||
0.07273414995750 0.10812501960000
|
||
#
|
||
Y GFN2-GTH-q3 GFN2-xTB-GTH-q3 GFN2-xTB-STO6G-GTH-q3 GFN2-UZH-q3 GFN2-xTB-UZH-q3 GFN2-xTB-STO6G-UZH-q3 GFN2-q3 GFN2-xTB-q3 GFN2-xTB-STO6G-q3
|
||
3
|
||
3 2 2 6 1
|
||
33.04051879760021 -0.00047498428760
|
||
9.56548673756605 -0.00356677789100
|
||
1.57536314722126 0.11086704810000
|
||
0.78530841800240 0.41596469300000
|
||
0.42094828347171 0.46216725170000
|
||
0.23047522112396 0.10812501960000
|
||
1 0 0 6 1
|
||
3.76440910258657 0.00269543958200
|
||
1.35556556354267 0.01850157487000
|
||
0.49331345913955 -0.09588628125000
|
||
0.28325818354299 -0.52006735600000
|
||
0.09796143247129 1.08761949000000
|
||
0.05909206640855 0.31039643430000
|
||
2 1 1 6 1
|
||
5.13207007746990 0.00011632463870
|
||
0.47524542574171 -0.02920771322000
|
||
0.22860638927457 -0.13810512330000
|
||
0.07339728513720 0.57061348770000
|
||
0.04521278506348 0.47688081400000
|
||
0.02803042869348 0.06021665516000
|
||
#
|
||
Y GFN2-GTH-q11 GFN2-xTB-GTH-q11 GFN2-xTB-STO6G-GTH-q11 GFN2-UZH-q11 GFN2-xTB-UZH-q11 GFN2-xTB-STO6G-UZH-q11 GFN2-q11 GFN2-xTB-q11 GFN2-xTB-STO6G-q11
|
||
3
|
||
3 2 2 6 1
|
||
33.04051879760021 -0.00047498428760
|
||
9.56548673756605 -0.00356677789100
|
||
1.57536314722126 0.11086704810000
|
||
0.78530841800240 0.41596469300000
|
||
0.42094828347171 0.46216725170000
|
||
0.23047522112396 0.10812501960000
|
||
1 0 0 6 1
|
||
3.76440910258657 0.00269543958200
|
||
1.35556556354267 0.01850157487000
|
||
0.49331345913955 -0.09588628125000
|
||
0.28325818354299 -0.52006735600000
|
||
0.09796143247129 1.08761949000000
|
||
0.05909206640855 0.31039643430000
|
||
2 1 1 6 1
|
||
5.13207007746990 0.00011632463870
|
||
0.47524542574171 -0.02920771322000
|
||
0.22860638927457 -0.13810512330000
|
||
0.07339728513720 0.57061348770000
|
||
0.04521278506348 0.47688081400000
|
||
0.02803042869348 0.06021665516000
|
||
#
|
||
Zr GFN2-GTH-q4 GFN2-xTB-GTH-q4 GFN2-xTB-STO6G-GTH-q4 GFN2-UZH-q4 GFN2-xTB-UZH-q4 GFN2-xTB-STO6G-UZH-q4 GFN2-q4 GFN2-xTB-q4 GFN2-xTB-STO6G-q4
|
||
3
|
||
3 2 2 6 1
|
||
23.22511376102547 -0.00047498428760
|
||
6.72385076700695 -0.00356677789100
|
||
1.10736724605542 0.11086704810000
|
||
0.55201546493033 0.41596469300000
|
||
0.29589643646422 0.46216725170000
|
||
0.16200754178504 0.10812501960000
|
||
1 0 0 6 1
|
||
4.08716965588182 0.00269543958200
|
||
1.47179179703478 0.01850157487000
|
||
0.53561017043760 -0.09588628125000
|
||
0.30754474899172 -0.52006735600000
|
||
0.10636064873190 1.08761949000000
|
||
0.06415862201652 0.31039643430000
|
||
2 1 1 6 1
|
||
4.82142354902884 0.00011632463870
|
||
0.44647860466648 -0.02920771322000
|
||
0.21476874089183 -0.13810512330000
|
||
0.06895451419279 0.57061348770000
|
||
0.04247603468612 0.47688081400000
|
||
0.02633373413692 0.06021665516000
|
||
#
|
||
Zr GFN2-GTH-q12 GFN2-xTB-GTH-q12 GFN2-xTB-STO6G-GTH-q12 GFN2-UZH-q12 GFN2-xTB-UZH-q12 GFN2-xTB-STO6G-UZH-q12 GFN2-q12 GFN2-xTB-q12 GFN2-xTB-STO6G-q12
|
||
3
|
||
3 2 2 6 1
|
||
23.22511376102547 -0.00047498428760
|
||
6.72385076700695 -0.00356677789100
|
||
1.10736724605542 0.11086704810000
|
||
0.55201546493033 0.41596469300000
|
||
0.29589643646422 0.46216725170000
|
||
0.16200754178504 0.10812501960000
|
||
1 0 0 6 1
|
||
4.08716965588182 0.00269543958200
|
||
1.47179179703478 0.01850157487000
|
||
0.53561017043760 -0.09588628125000
|
||
0.30754474899172 -0.52006735600000
|
||
0.10636064873190 1.08761949000000
|
||
0.06415862201652 0.31039643430000
|
||
2 1 1 6 1
|
||
4.82142354902884 0.00011632463870
|
||
0.44647860466648 -0.02920771322000
|
||
0.21476874089183 -0.13810512330000
|
||
0.06895451419279 0.57061348770000
|
||
0.04247603468612 0.47688081400000
|
||
0.02633373413692 0.06021665516000
|
||
#
|
||
Nb GFN2-GTH-q5 GFN2-xTB-GTH-q5 GFN2-xTB-STO6G-GTH-q5 GFN2-UZH-q5 GFN2-xTB-UZH-q5 GFN2-xTB-STO6G-UZH-q5 GFN2-q5 GFN2-xTB-q5 GFN2-xTB-STO6G-q5
|
||
3
|
||
3 2 2 6 1
|
||
13.50081605323653 -0.00047498428760
|
||
3.90859107554124 -0.00356677789100
|
||
0.64371531809079 0.11086704810000
|
||
0.32088795461888 0.41596469300000
|
||
0.17200533011879 0.46216725170000
|
||
0.09417538460230 0.10812501960000
|
||
1 0 0 6 1
|
||
3.91606578805886 0.00269543958200
|
||
1.41017721033898 0.01850157487000
|
||
0.51318757007519 -0.09588628125000
|
||
0.29466980116434 -0.52006735600000
|
||
0.10190800303465 1.08761949000000
|
||
0.06147270748262 0.31039643430000
|
||
2 1 1 6 1
|
||
4.84349021636219 0.00011632463870
|
||
0.44852204572500 -0.02920771322000
|
||
0.21575169339760 -0.13810512330000
|
||
0.06927010487059 0.57061348770000
|
||
0.04267043879054 0.47688081400000
|
||
0.02645425824042 0.06021665516000
|
||
#
|
||
Nb GFN2-GTH-q13 GFN2-xTB-GTH-q13 GFN2-xTB-STO6G-GTH-q13 GFN2-UZH-q13 GFN2-xTB-UZH-q13 GFN2-xTB-STO6G-UZH-q13 GFN2-q13 GFN2-xTB-q13 GFN2-xTB-STO6G-q13
|
||
3
|
||
3 2 2 6 1
|
||
13.50081605323653 -0.00047498428760
|
||
3.90859107554124 -0.00356677789100
|
||
0.64371531809079 0.11086704810000
|
||
0.32088795461888 0.41596469300000
|
||
0.17200533011879 0.46216725170000
|
||
0.09417538460230 0.10812501960000
|
||
1 0 0 6 1
|
||
3.91606578805886 0.00269543958200
|
||
1.41017721033898 0.01850157487000
|
||
0.51318757007519 -0.09588628125000
|
||
0.29466980116434 -0.52006735600000
|
||
0.10190800303465 1.08761949000000
|
||
0.06147270748262 0.31039643430000
|
||
2 1 1 6 1
|
||
4.84349021636219 0.00011632463870
|
||
0.44852204572500 -0.02920771322000
|
||
0.21575169339760 -0.13810512330000
|
||
0.06927010487059 0.57061348770000
|
||
0.04267043879054 0.47688081400000
|
||
0.02645425824042 0.06021665516000
|
||
#
|
||
Mo GFN2-GTH-q6 GFN2-xTB-GTH-q6 GFN2-xTB-STO6G-GTH-q6 GFN2-UZH-q6 GFN2-xTB-UZH-q6 GFN2-xTB-STO6G-UZH-q6 GFN2-q6 GFN2-xTB-q6 GFN2-xTB-STO6G-q6
|
||
3
|
||
3 2 2 6 1
|
||
14.64451153311535 -0.00047498428760
|
||
4.23969979727807 -0.00356677789100
|
||
0.69824641433906 0.11086704810000
|
||
0.34807135611091 0.41596469300000
|
||
0.18657642847286 0.46216725170000
|
||
0.10215326988426 0.10812501960000
|
||
1 0 0 6 1
|
||
3.79229718668733 0.00269543958200
|
||
1.36560807630097 0.01850157487000
|
||
0.49696810103993 -0.09588628125000
|
||
0.28535666110736 -0.52006735600000
|
||
0.09868716567216 1.08761949000000
|
||
0.05952984149430 0.31039643430000
|
||
2 1 1 6 1
|
||
5.08259595031709 0.00011632463870
|
||
0.47066396986387 -0.02920771322000
|
||
0.22640258040209 -0.13810512330000
|
||
0.07268972141287 0.57061348770000
|
||
0.04477692525576 0.47688081400000
|
||
0.02776021005414 0.06021665516000
|
||
#
|
||
Mo GFN2-GTH-q14 GFN2-xTB-GTH-q14 GFN2-xTB-STO6G-GTH-q14 GFN2-UZH-q14 GFN2-xTB-UZH-q14 GFN2-xTB-STO6G-UZH-q14 GFN2-q14 GFN2-xTB-q14 GFN2-xTB-STO6G-q14
|
||
3
|
||
3 2 2 6 1
|
||
14.64451153311535 -0.00047498428760
|
||
4.23969979727807 -0.00356677789100
|
||
0.69824641433906 0.11086704810000
|
||
0.34807135611091 0.41596469300000
|
||
0.18657642847286 0.46216725170000
|
||
0.10215326988426 0.10812501960000
|
||
1 0 0 6 1
|
||
3.79229718668733 0.00269543958200
|
||
1.36560807630097 0.01850157487000
|
||
0.49696810103993 -0.09588628125000
|
||
0.28535666110736 -0.52006735600000
|
||
0.09868716567216 1.08761949000000
|
||
0.05952984149430 0.31039643430000
|
||
2 1 1 6 1
|
||
5.08259595031709 0.00011632463870
|
||
0.47066396986387 -0.02920771322000
|
||
0.22640258040209 -0.13810512330000
|
||
0.07268972141287 0.57061348770000
|
||
0.04477692525576 0.47688081400000
|
||
0.02776021005414 0.06021665516000
|
||
#
|
||
Tc GFN2-GTH-q7 GFN2-xTB-GTH-q7 GFN2-xTB-STO6G-GTH-q7 GFN2-UZH-q7 GFN2-xTB-UZH-q7 GFN2-xTB-STO6G-UZH-q7 GFN2-q7 GFN2-xTB-q7 GFN2-xTB-STO6G-q7
|
||
3
|
||
3 2 2 6 1
|
||
17.04926107448622 -0.00047498428760
|
||
4.93589346136853 -0.00356677789100
|
||
0.81290423278857 0.11086704810000
|
||
0.40522754271907 0.41596469300000
|
||
0.21721381639708 0.46216725170000
|
||
0.11892767907833 0.10812501960000
|
||
1 0 0 6 1
|
||
5.18837619736806 0.00269543958200
|
||
1.86833681254889 0.01850157487000
|
||
0.67991967384264 -0.09588628125000
|
||
0.39040656239896 -0.52006735600000
|
||
0.13501740927810 1.08761949000000
|
||
0.08144488615670 0.31039643430000
|
||
2 1 1 6 1
|
||
6.84662655849532 0.00011632463870
|
||
0.63401861326312 -0.02920771322000
|
||
0.30498074901982 -0.13810512330000
|
||
0.09791834370070 0.57061348770000
|
||
0.06031777632151 0.47688081400000
|
||
0.03739502279622 0.06021665516000
|
||
#
|
||
Tc GFN2-GTH-q15 GFN2-xTB-GTH-q15 GFN2-xTB-STO6G-GTH-q15 GFN2-UZH-q15 GFN2-xTB-UZH-q15 GFN2-xTB-STO6G-UZH-q15 GFN2-q15 GFN2-xTB-q15 GFN2-xTB-STO6G-q15
|
||
3
|
||
3 2 2 6 1
|
||
17.04926107448622 -0.00047498428760
|
||
4.93589346136853 -0.00356677789100
|
||
0.81290423278857 0.11086704810000
|
||
0.40522754271907 0.41596469300000
|
||
0.21721381639708 0.46216725170000
|
||
0.11892767907833 0.10812501960000
|
||
1 0 0 6 1
|
||
5.18837619736806 0.00269543958200
|
||
1.86833681254889 0.01850157487000
|
||
0.67991967384264 -0.09588628125000
|
||
0.39040656239896 -0.52006735600000
|
||
0.13501740927810 1.08761949000000
|
||
0.08144488615670 0.31039643430000
|
||
2 1 1 6 1
|
||
6.84662655849532 0.00011632463870
|
||
0.63401861326312 -0.02920771322000
|
||
0.30498074901982 -0.13810512330000
|
||
0.09791834370070 0.57061348770000
|
||
0.06031777632151 0.47688081400000
|
||
0.03739502279622 0.06021665516000
|
||
#
|
||
Ru GFN2-GTH-q8 GFN2-xTB-GTH-q8 GFN2-xTB-STO6G-GTH-q8 GFN2-UZH-q8 GFN2-xTB-UZH-q8 GFN2-xTB-STO6G-UZH-q8 GFN2-q8 GFN2-xTB-q8 GFN2-xTB-STO6G-q8
|
||
3
|
||
3 2 2 6 1
|
||
20.48952343437851 -0.00047498428760
|
||
5.93187612674023 -0.00356677789100
|
||
0.97693502697030 0.11086704810000
|
||
0.48699584084750 0.41596469300000
|
||
0.26104401603650 0.46216725170000
|
||
0.14292534185650 0.10812501960000
|
||
1 0 0 6 1
|
||
4.31675613703609 0.00269543958200
|
||
1.55446600146538 0.01850157487000
|
||
0.56569672535324 -0.09588628125000
|
||
0.32482030216502 -0.52006735600000
|
||
0.11233519080664 1.08761949000000
|
||
0.06776257132733 0.31039643430000
|
||
2 1 1 6 1
|
||
6.86943230746613 0.00011632463870
|
||
0.63613049554754 -0.02920771322000
|
||
0.30599662367629 -0.13810512330000
|
||
0.09824450449639 0.57061348770000
|
||
0.06051869162681 0.47688081400000
|
||
0.03751958362853 0.06021665516000
|
||
#
|
||
Ru GFN2-GTH-q16 GFN2-xTB-GTH-q16 GFN2-xTB-STO6G-GTH-q16 GFN2-UZH-q16 GFN2-xTB-UZH-q16 GFN2-xTB-STO6G-UZH-q16 GFN2-q16 GFN2-xTB-q16 GFN2-xTB-STO6G-q16
|
||
3
|
||
3 2 2 6 1
|
||
20.48952343437851 -0.00047498428760
|
||
5.93187612674023 -0.00356677789100
|
||
0.97693502697030 0.11086704810000
|
||
0.48699584084750 0.41596469300000
|
||
0.26104401603650 0.46216725170000
|
||
0.14292534185650 0.10812501960000
|
||
1 0 0 6 1
|
||
4.31675613703609 0.00269543958200
|
||
1.55446600146538 0.01850157487000
|
||
0.56569672535324 -0.09588628125000
|
||
0.32482030216502 -0.52006735600000
|
||
0.11233519080664 1.08761949000000
|
||
0.06776257132733 0.31039643430000
|
||
2 1 1 6 1
|
||
6.86943230746613 0.00011632463870
|
||
0.63613049554754 -0.02920771322000
|
||
0.30599662367629 -0.13810512330000
|
||
0.09824450449639 0.57061348770000
|
||
0.06051869162681 0.47688081400000
|
||
0.03751958362853 0.06021665516000
|
||
#
|
||
Rh GFN2-GTH-q9 GFN2-xTB-GTH-q9 GFN2-xTB-STO6G-GTH-q9 GFN2-UZH-q9 GFN2-xTB-UZH-q9 GFN2-xTB-STO6G-UZH-q9 GFN2-q9 GFN2-xTB-q9 GFN2-xTB-STO6G-q9
|
||
3
|
||
3 2 2 6 1
|
||
28.00324127641649 -0.00047498428760
|
||
8.10715578285289 -0.00356677789100
|
||
1.33518709496825 0.11086704810000
|
||
0.66558219743569 0.41596469300000
|
||
0.35677152708050 0.46216725170000
|
||
0.19533752677753 0.10812501960000
|
||
1 0 0 6 1
|
||
4.62889384294221 0.00269543958200
|
||
1.66686694240424 0.01850157487000
|
||
0.60660134736221 -0.09588628125000
|
||
0.34830753672980 -0.52006735600000
|
||
0.12045796810463 1.08761949000000
|
||
0.07266237407016 0.31039643430000
|
||
2 1 1 6 1
|
||
7.38973280261804 0.00011632463870
|
||
0.68431191680631 -0.02920771322000
|
||
0.32917323968873 -0.13810512330000
|
||
0.10568568188158 0.57061348770000
|
||
0.06510246271734 0.47688081400000
|
||
0.04036136982950 0.06021665516000
|
||
#
|
||
Rh GFN2-GTH-q17 GFN2-xTB-GTH-q17 GFN2-xTB-STO6G-GTH-q17 GFN2-UZH-q17 GFN2-xTB-UZH-q17 GFN2-xTB-STO6G-UZH-q17 GFN2-q17 GFN2-xTB-q17 GFN2-xTB-STO6G-q17
|
||
3
|
||
3 2 2 6 1
|
||
28.00324127641649 -0.00047498428760
|
||
8.10715578285289 -0.00356677789100
|
||
1.33518709496825 0.11086704810000
|
||
0.66558219743569 0.41596469300000
|
||
0.35677152708050 0.46216725170000
|
||
0.19533752677753 0.10812501960000
|
||
1 0 0 6 1
|
||
4.62889384294221 0.00269543958200
|
||
1.66686694240424 0.01850157487000
|
||
0.60660134736221 -0.09588628125000
|
||
0.34830753672980 -0.52006735600000
|
||
0.12045796810463 1.08761949000000
|
||
0.07266237407016 0.31039643430000
|
||
2 1 1 6 1
|
||
7.38973280261804 0.00011632463870
|
||
0.68431191680631 -0.02920771322000
|
||
0.32917323968873 -0.13810512330000
|
||
0.10568568188158 0.57061348770000
|
||
0.06510246271734 0.47688081400000
|
||
0.04036136982950 0.06021665516000
|
||
#
|
||
Pd GFN2-GTH-q10 GFN2-xTB-GTH-q10 GFN2-xTB-STO6G-GTH-q10 GFN2-UZH-q10 GFN2-xTB-UZH-q10 GFN2-xTB-STO6G-UZH-q10 GFN2-q10 GFN2-xTB-q10 GFN2-xTB-STO6G-q10
|
||
3
|
||
3 2 2 6 1
|
||
25.67304372660902 -0.00047498428760
|
||
7.43254549918473 -0.00356677789100
|
||
1.22408389564505 0.11086704810000
|
||
0.61019796564799 0.41596469300000
|
||
0.32708395877232 0.46216725170000
|
||
0.17908315744259 0.10812501960000
|
||
1 0 0 6 1
|
||
4.71388735714202 0.00269543958200
|
||
1.69747314854017 0.01850157487000
|
||
0.61773946847277 -0.09588628125000
|
||
0.35470299157785 -0.52006735600000
|
||
0.12266975916530 1.08761949000000
|
||
0.07399656550593 0.31039643430000
|
||
2 1 1 6 1
|
||
6.71774075768015 0.00011632463870
|
||
0.62208339290256 -0.02920771322000
|
||
0.29923957302098 -0.13810512330000
|
||
0.09607505868515 0.57061348770000
|
||
0.05918231130992 0.47688081400000
|
||
0.03669107211067 0.06021665516000
|
||
#
|
||
Pd GFN2-GTH-q18 GFN2-xTB-GTH-q18 GFN2-xTB-STO6G-GTH-q18 GFN2-UZH-q18 GFN2-xTB-UZH-q18 GFN2-xTB-STO6G-UZH-q18 GFN2-q18 GFN2-xTB-q18 GFN2-xTB-STO6G-q18
|
||
3
|
||
3 2 2 6 1
|
||
25.67304372660902 -0.00047498428760
|
||
7.43254549918473 -0.00356677789100
|
||
1.22408389564505 0.11086704810000
|
||
0.61019796564799 0.41596469300000
|
||
0.32708395877232 0.46216725170000
|
||
0.17908315744259 0.10812501960000
|
||
1 0 0 6 1
|
||
4.71388735714202 0.00269543958200
|
||
1.69747314854017 0.01850157487000
|
||
0.61773946847277 -0.09588628125000
|
||
0.35470299157785 -0.52006735600000
|
||
0.12266975916530 1.08761949000000
|
||
0.07399656550593 0.31039643430000
|
||
2 1 1 6 1
|
||
6.71774075768015 0.00011632463870
|
||
0.62208339290256 -0.02920771322000
|
||
0.29923957302098 -0.13810512330000
|
||
0.09607505868515 0.57061348770000
|
||
0.05918231130992 0.47688081400000
|
||
0.03669107211067 0.06021665516000
|
||
#
|
||
Ag GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1
|
||
3
|
||
3 2 2 6 1
|
||
37.47139831724080 -0.00047498428760
|
||
10.84826076240834 -0.00356677789100
|
||
1.78662630406752 0.11086704810000
|
||
0.89062174577560 0.41596469300000
|
||
0.47739930772737 0.46216725170000
|
||
0.26138296634790 0.10812501960000
|
||
1 0 0 6 1
|
||
4.56101142273916 0.00269543958200
|
||
1.64242244960616 0.01850157487000
|
||
0.59770557896601 -0.09588628125000
|
||
0.34319962987982 -0.52006735600000
|
||
0.11869146001758 1.08761949000000
|
||
0.07159678518933 0.31039643430000
|
||
2 1 1 6 1
|
||
6.06242216685323 0.00011632463870
|
||
0.56139888197563 -0.02920771322000
|
||
0.27004861993343 -0.13810512330000
|
||
0.08670289409259 0.57061348770000
|
||
0.05340905058902 0.47688081400000
|
||
0.03311184175052 0.06021665516000
|
||
#
|
||
Ag GFN2-GTH-q11 GFN2-xTB-GTH-q11 GFN2-xTB-STO6G-GTH-q11 GFN2-UZH-q11 GFN2-xTB-UZH-q11 GFN2-xTB-STO6G-UZH-q11 GFN2-q11 GFN2-xTB-q11 GFN2-xTB-STO6G-q11
|
||
3
|
||
3 2 2 6 1
|
||
37.47139831724080 -0.00047498428760
|
||
10.84826076240834 -0.00356677789100
|
||
1.78662630406752 0.11086704810000
|
||
0.89062174577560 0.41596469300000
|
||
0.47739930772737 0.46216725170000
|
||
0.26138296634790 0.10812501960000
|
||
1 0 0 6 1
|
||
4.56101142273916 0.00269543958200
|
||
1.64242244960616 0.01850157487000
|
||
0.59770557896601 -0.09588628125000
|
||
0.34319962987982 -0.52006735600000
|
||
0.11869146001758 1.08761949000000
|
||
0.07159678518933 0.31039643430000
|
||
2 1 1 6 1
|
||
6.06242216685323 0.00011632463870
|
||
0.56139888197563 -0.02920771322000
|
||
0.27004861993343 -0.13810512330000
|
||
0.08670289409259 0.57061348770000
|
||
0.05340905058902 0.47688081400000
|
||
0.03311184175052 0.06021665516000
|
||
#
|
||
Ag GFN2-GTH-q19 GFN2-xTB-GTH-q19 GFN2-xTB-STO6G-GTH-q19 GFN2-UZH-q19 GFN2-xTB-UZH-q19 GFN2-xTB-STO6G-UZH-q19 GFN2-q19 GFN2-xTB-q19 GFN2-xTB-STO6G-q19
|
||
3
|
||
3 2 2 6 1
|
||
37.47139831724080 -0.00047498428760
|
||
10.84826076240834 -0.00356677789100
|
||
1.78662630406752 0.11086704810000
|
||
0.89062174577560 0.41596469300000
|
||
0.47739930772737 0.46216725170000
|
||
0.26138296634790 0.10812501960000
|
||
1 0 0 6 1
|
||
4.56101142273916 0.00269543958200
|
||
1.64242244960616 0.01850157487000
|
||
0.59770557896601 -0.09588628125000
|
||
0.34319962987982 -0.52006735600000
|
||
0.11869146001758 1.08761949000000
|
||
0.07159678518933 0.31039643430000
|
||
2 1 1 6 1
|
||
6.06242216685323 0.00011632463870
|
||
0.56139888197563 -0.02920771322000
|
||
0.27004861993343 -0.13810512330000
|
||
0.08670289409259 0.57061348770000
|
||
0.05340905058902 0.47688081400000
|
||
0.03311184175052 0.06021665516000
|
||
#
|
||
Cd GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2
|
||
2
|
||
1 0 0 6 1
|
||
4.80890450000780 0.00269543958200
|
||
1.73168886827333 0.01850157487000
|
||
0.63019115322523 -0.09588628125000
|
||
0.36185268826600 -0.52006735600000
|
||
0.12514239568561 1.08761949000000
|
||
0.07548810353040 0.31039643430000
|
||
2 1 1 6 1
|
||
4.92641711579567 0.00011632463870
|
||
0.45620133089293 -0.02920771322000
|
||
0.21944564511046 -0.13810512330000
|
||
0.07045609983781 0.57061348770000
|
||
0.04340101261815 0.47688081400000
|
||
0.02690718980726 0.06021665516000
|
||
#
|
||
Cd GFN2-GTH-q12 GFN2-xTB-GTH-q12 GFN2-xTB-STO6G-GTH-q12 GFN2-UZH-q12 GFN2-xTB-UZH-q12 GFN2-xTB-STO6G-UZH-q12 GFN2-q12 GFN2-xTB-q12 GFN2-xTB-STO6G-q12
|
||
2
|
||
1 0 0 6 1
|
||
4.80890450000780 0.00269543958200
|
||
1.73168886827333 0.01850157487000
|
||
0.63019115322523 -0.09588628125000
|
||
0.36185268826600 -0.52006735600000
|
||
0.12514239568561 1.08761949000000
|
||
0.07548810353040 0.31039643430000
|
||
2 1 1 6 1
|
||
4.92641711579567 0.00011632463870
|
||
0.45620133089293 -0.02920771322000
|
||
0.21944564511046 -0.13810512330000
|
||
0.07045609983781 0.57061348770000
|
||
0.04340101261815 0.47688081400000
|
||
0.02690718980726 0.06021665516000
|
||
#
|
||
Cd GFN2-GTH-q20 GFN2-xTB-GTH-q20 GFN2-xTB-STO6G-GTH-q20 GFN2-UZH-q20 GFN2-xTB-UZH-q20 GFN2-xTB-STO6G-UZH-q20 GFN2-q20 GFN2-xTB-q20 GFN2-xTB-STO6G-q20
|
||
2
|
||
1 0 0 6 1
|
||
4.80890450000780 0.00269543958200
|
||
1.73168886827333 0.01850157487000
|
||
0.63019115322523 -0.09588628125000
|
||
0.36185268826600 -0.52006735600000
|
||
0.12514239568561 1.08761949000000
|
||
0.07548810353040 0.31039643430000
|
||
2 1 1 6 1
|
||
4.92641711579567 0.00011632463870
|
||
0.45620133089293 -0.02920771322000
|
||
0.21944564511046 -0.13810512330000
|
||
0.07045609983781 0.57061348770000
|
||
0.04340101261815 0.47688081400000
|
||
0.02690718980726 0.06021665516000
|
||
#
|
||
In GFN2-GTH-q3 GFN2-xTB-GTH-q3 GFN2-xTB-STO6G-GTH-q3 GFN2-UZH-q3 GFN2-xTB-UZH-q3 GFN2-xTB-STO6G-UZH-q3 GFN2-q3 GFN2-xTB-q3 GFN2-xTB-STO6G-q3
|
||
3
|
||
1 0 0 6 1
|
||
5.43531151679825 0.00269543958200
|
||
1.95725834214884 0.01850157487000
|
||
0.71227973708022 -0.09588628125000
|
||
0.40898755296833 -0.52006735600000
|
||
0.14144342115936 1.08761949000000
|
||
0.08532117002934 0.31039643430000
|
||
2 1 1 6 1
|
||
10.73011930759157 0.00011632463870
|
||
0.99364194986007 -0.02920771322000
|
||
0.47796966806095 -0.13810512330000
|
||
0.15345886055471 0.57061348770000
|
||
0.09453077815312 0.47688081400000
|
||
0.05860595034436 0.06021665516000
|
||
3 2 2 6 1
|
||
0.97246237718700 -0.00409737701900
|
||
0.37604493459225 -0.02508271857000
|
||
0.10147750496100 0.26484585550000
|
||
0.06033797030835 0.50974370540000
|
||
0.03738801120075 0.26544834670000
|
||
0.02324320679835 0.02623132212000
|
||
#
|
||
In GFN2-GTH-q13 GFN2-xTB-GTH-q13 GFN2-xTB-STO6G-GTH-q13 GFN2-UZH-q13 GFN2-xTB-UZH-q13 GFN2-xTB-STO6G-UZH-q13 GFN2-q13 GFN2-xTB-q13 GFN2-xTB-STO6G-q13
|
||
3
|
||
1 0 0 6 1
|
||
5.43531151679825 0.00269543958200
|
||
1.95725834214884 0.01850157487000
|
||
0.71227973708022 -0.09588628125000
|
||
0.40898755296833 -0.52006735600000
|
||
0.14144342115936 1.08761949000000
|
||
0.08532117002934 0.31039643430000
|
||
2 1 1 6 1
|
||
10.73011930759157 0.00011632463870
|
||
0.99364194986007 -0.02920771322000
|
||
0.47796966806095 -0.13810512330000
|
||
0.15345886055471 0.57061348770000
|
||
0.09453077815312 0.47688081400000
|
||
0.05860595034436 0.06021665516000
|
||
3 2 2 6 1
|
||
0.97246237718700 -0.00409737701900
|
||
0.37604493459225 -0.02508271857000
|
||
0.10147750496100 0.26484585550000
|
||
0.06033797030835 0.50974370540000
|
||
0.03738801120075 0.26544834670000
|
||
0.02324320679835 0.02623132212000
|
||
#
|
||
In GFN2-GTH-q21 GFN2-xTB-GTH-q21 GFN2-xTB-STO6G-GTH-q21 GFN2-UZH-q21 GFN2-xTB-UZH-q21 GFN2-xTB-STO6G-UZH-q21 GFN2-q21 GFN2-xTB-q21 GFN2-xTB-STO6G-q21
|
||
3
|
||
1 0 0 6 1
|
||
5.43531151679825 0.00269543958200
|
||
1.95725834214884 0.01850157487000
|
||
0.71227973708022 -0.09588628125000
|
||
0.40898755296833 -0.52006735600000
|
||
0.14144342115936 1.08761949000000
|
||
0.08532117002934 0.31039643430000
|
||
2 1 1 6 1
|
||
10.73011930759157 0.00011632463870
|
||
0.99364194986007 -0.02920771322000
|
||
0.47796966806095 -0.13810512330000
|
||
0.15345886055471 0.57061348770000
|
||
0.09453077815312 0.47688081400000
|
||
0.05860595034436 0.06021665516000
|
||
3 2 2 6 1
|
||
0.97246237718700 -0.00409737701900
|
||
0.37604493459225 -0.02508271857000
|
||
0.10147750496100 0.26484585550000
|
||
0.06033797030835 0.50974370540000
|
||
0.03738801120075 0.26544834670000
|
||
0.02324320679835 0.02623132212000
|
||
#
|
||
Sn GFN2-GTH-q4 GFN2-xTB-GTH-q4 GFN2-xTB-STO6G-GTH-q4 GFN2-UZH-q4 GFN2-xTB-UZH-q4 GFN2-xTB-STO6G-UZH-q4 GFN2-q4 GFN2-xTB-q4 GFN2-xTB-STO6G-q4
|
||
3
|
||
1 0 0 6 1
|
||
9.18022187100143 0.00269543958200
|
||
3.30580239683836 0.01850157487000
|
||
1.20303794923365 -0.09588628125000
|
||
0.69077852614765 -0.52006735600000
|
||
0.23889743659096 1.08761949000000
|
||
0.14410715351679 0.31039643430000
|
||
2 1 1 6 1
|
||
13.55172227407612 0.00011632463870
|
||
1.25493103649354 -0.02920771322000
|
||
0.60365705276098 -0.13810512330000
|
||
0.19381255688949 0.57061348770000
|
||
0.11938868666419 0.47688081400000
|
||
0.07401702999828 0.06021665516000
|
||
3 2 2 6 1
|
||
1.06728297178800 -0.00409737701900
|
||
0.41271144748900 -0.02508271857000
|
||
0.11137213696400 0.26484585550000
|
||
0.06622126446540 0.50974370540000
|
||
0.04103355424300 0.26544834670000
|
||
0.02550955122540 0.02623132212000
|
||
#
|
||
Sn GFN2-GTH-q14 GFN2-xTB-GTH-q14 GFN2-xTB-STO6G-GTH-q14 GFN2-UZH-q14 GFN2-xTB-UZH-q14 GFN2-xTB-STO6G-UZH-q14 GFN2-q14 GFN2-xTB-q14 GFN2-xTB-STO6G-q14
|
||
3
|
||
1 0 0 6 1
|
||
9.18022187100143 0.00269543958200
|
||
3.30580239683836 0.01850157487000
|
||
1.20303794923365 -0.09588628125000
|
||
0.69077852614765 -0.52006735600000
|
||
0.23889743659096 1.08761949000000
|
||
0.14410715351679 0.31039643430000
|
||
2 1 1 6 1
|
||
13.55172227407612 0.00011632463870
|
||
1.25493103649354 -0.02920771322000
|
||
0.60365705276098 -0.13810512330000
|
||
0.19381255688949 0.57061348770000
|
||
0.11938868666419 0.47688081400000
|
||
0.07401702999828 0.06021665516000
|
||
3 2 2 6 1
|
||
1.06728297178800 -0.00409737701900
|
||
0.41271144748900 -0.02508271857000
|
||
0.11137213696400 0.26484585550000
|
||
0.06622126446540 0.50974370540000
|
||
0.04103355424300 0.26544834670000
|
||
0.02550955122540 0.02623132212000
|
||
#
|
||
Sn GFN2-GTH-q22 GFN2-xTB-GTH-q22 GFN2-xTB-STO6G-GTH-q22 GFN2-UZH-q22 GFN2-xTB-UZH-q22 GFN2-xTB-STO6G-UZH-q22 GFN2-q22 GFN2-xTB-q22 GFN2-xTB-STO6G-q22
|
||
3
|
||
1 0 0 6 1
|
||
9.18022187100143 0.00269543958200
|
||
3.30580239683836 0.01850157487000
|
||
1.20303794923365 -0.09588628125000
|
||
0.69077852614765 -0.52006735600000
|
||
0.23889743659096 1.08761949000000
|
||
0.14410715351679 0.31039643430000
|
||
2 1 1 6 1
|
||
13.55172227407612 0.00011632463870
|
||
1.25493103649354 -0.02920771322000
|
||
0.60365705276098 -0.13810512330000
|
||
0.19381255688949 0.57061348770000
|
||
0.11938868666419 0.47688081400000
|
||
0.07401702999828 0.06021665516000
|
||
3 2 2 6 1
|
||
1.06728297178800 -0.00409737701900
|
||
0.41271144748900 -0.02508271857000
|
||
0.11137213696400 0.26484585550000
|
||
0.06622126446540 0.50974370540000
|
||
0.04103355424300 0.26544834670000
|
||
0.02550955122540 0.02623132212000
|
||
#
|
||
Sb GFN2-GTH-q5 GFN2-xTB-GTH-q5 GFN2-xTB-STO6G-GTH-q5 GFN2-UZH-q5 GFN2-xTB-UZH-q5 GFN2-xTB-STO6G-UZH-q5 GFN2-q5 GFN2-xTB-q5 GFN2-xTB-STO6G-q5
|
||
3
|
||
1 0 0 6 1
|
||
7.50770223459910 0.00269543958200
|
||
2.70352725572841 0.01850157487000
|
||
0.98385973963217 -0.09588628125000
|
||
0.56492746659575 -0.52006735600000
|
||
0.19537336283772 1.08761949000000
|
||
0.11785266344131 0.31039643430000
|
||
2 1 1 6 1
|
||
17.95344420511622 0.00011632463870
|
||
1.66254398439488 -0.02920771322000
|
||
0.79973032184265 -0.13810512330000
|
||
0.25676462784533 0.57061348770000
|
||
0.15816721162062 0.47688081400000
|
||
0.09805843061325 0.06021665516000
|
||
3 2 2 6 1
|
||
1.39166162524843 -0.00409737701900
|
||
0.53814658244661 -0.02508271857000
|
||
0.14522140166357 0.26484585550000
|
||
0.08634785241400 0.50974370540000
|
||
0.05350485700326 0.26544834670000
|
||
0.03326265335071 0.02623132212000
|
||
#
|
||
Sb GFN2-GTH-q15 GFN2-xTB-GTH-q15 GFN2-xTB-STO6G-GTH-q15 GFN2-UZH-q15 GFN2-xTB-UZH-q15 GFN2-xTB-STO6G-UZH-q15 GFN2-q15 GFN2-xTB-q15 GFN2-xTB-STO6G-q15
|
||
3
|
||
1 0 0 6 1
|
||
7.50770223459910 0.00269543958200
|
||
2.70352725572841 0.01850157487000
|
||
0.98385973963217 -0.09588628125000
|
||
0.56492746659575 -0.52006735600000
|
||
0.19537336283772 1.08761949000000
|
||
0.11785266344131 0.31039643430000
|
||
2 1 1 6 1
|
||
17.95344420511622 0.00011632463870
|
||
1.66254398439488 -0.02920771322000
|
||
0.79973032184265 -0.13810512330000
|
||
0.25676462784533 0.57061348770000
|
||
0.15816721162062 0.47688081400000
|
||
0.09805843061325 0.06021665516000
|
||
3 2 2 6 1
|
||
1.39166162524843 -0.00409737701900
|
||
0.53814658244661 -0.02508271857000
|
||
0.14522140166357 0.26484585550000
|
||
0.08634785241400 0.50974370540000
|
||
0.05350485700326 0.26544834670000
|
||
0.03326265335071 0.02623132212000
|
||
#
|
||
Sb GFN2-GTH-q23 GFN2-xTB-GTH-q23 GFN2-xTB-STO6G-GTH-q23 GFN2-UZH-q23 GFN2-xTB-UZH-q23 GFN2-xTB-STO6G-UZH-q23 GFN2-q23 GFN2-xTB-q23 GFN2-xTB-STO6G-q23
|
||
3
|
||
1 0 0 6 1
|
||
7.50770223459910 0.00269543958200
|
||
2.70352725572841 0.01850157487000
|
||
0.98385973963217 -0.09588628125000
|
||
0.56492746659575 -0.52006735600000
|
||
0.19537336283772 1.08761949000000
|
||
0.11785266344131 0.31039643430000
|
||
2 1 1 6 1
|
||
17.95344420511622 0.00011632463870
|
||
1.66254398439488 -0.02920771322000
|
||
0.79973032184265 -0.13810512330000
|
||
0.25676462784533 0.57061348770000
|
||
0.15816721162062 0.47688081400000
|
||
0.09805843061325 0.06021665516000
|
||
3 2 2 6 1
|
||
1.39166162524843 -0.00409737701900
|
||
0.53814658244661 -0.02508271857000
|
||
0.14522140166357 0.26484585550000
|
||
0.08634785241400 0.50974370540000
|
||
0.05350485700326 0.26544834670000
|
||
0.03326265335071 0.02623132212000
|
||
#
|
||
Te GFN2-GTH-q6 GFN2-xTB-GTH-q6 GFN2-xTB-STO6G-GTH-q6 GFN2-UZH-q6 GFN2-xTB-UZH-q6 GFN2-xTB-STO6G-UZH-q6 GFN2-q6 GFN2-xTB-q6 GFN2-xTB-STO6G-q6
|
||
3
|
||
1 0 0 6 1
|
||
8.35509056092238 0.00269543958200
|
||
3.00867220751450 0.01850157487000
|
||
1.09490719890161 -0.09588628125000
|
||
0.62869037639877 -0.52006735600000
|
||
0.21742499751500 1.08761949000000
|
||
0.13115459898772 0.31039643430000
|
||
2 1 1 6 1
|
||
17.99806409879003 0.00011632463870
|
||
1.66667592336794 -0.02920771322000
|
||
0.80171790046660 -0.13810512330000
|
||
0.25740276781796 0.57061348770000
|
||
0.15856030634297 0.47688081400000
|
||
0.09830213631661 0.06021665516000
|
||
3 2 2 6 1
|
||
1.66296597121938 -0.00409737701900
|
||
0.64305822471534 -0.02508271857000
|
||
0.17353230474842 0.26484585550000
|
||
0.10318136079000 0.50974370540000
|
||
0.06393562549768 0.26544834670000
|
||
0.03974720552118 0.02623132212000
|
||
#
|
||
Te GFN2-GTH-q16 GFN2-xTB-GTH-q16 GFN2-xTB-STO6G-GTH-q16 GFN2-UZH-q16 GFN2-xTB-UZH-q16 GFN2-xTB-STO6G-UZH-q16 GFN2-q16 GFN2-xTB-q16 GFN2-xTB-STO6G-q16
|
||
3
|
||
1 0 0 6 1
|
||
8.35509056092238 0.00269543958200
|
||
3.00867220751450 0.01850157487000
|
||
1.09490719890161 -0.09588628125000
|
||
0.62869037639877 -0.52006735600000
|
||
0.21742499751500 1.08761949000000
|
||
0.13115459898772 0.31039643430000
|
||
2 1 1 6 1
|
||
17.99806409879003 0.00011632463870
|
||
1.66667592336794 -0.02920771322000
|
||
0.80171790046660 -0.13810512330000
|
||
0.25740276781796 0.57061348770000
|
||
0.15856030634297 0.47688081400000
|
||
0.09830213631661 0.06021665516000
|
||
3 2 2 6 1
|
||
1.66296597121938 -0.00409737701900
|
||
0.64305822471534 -0.02508271857000
|
||
0.17353230474842 0.26484585550000
|
||
0.10318136079000 0.50974370540000
|
||
0.06393562549768 0.26544834670000
|
||
0.03974720552118 0.02623132212000
|
||
#
|
||
Te GFN2-GTH-q24 GFN2-xTB-GTH-q24 GFN2-xTB-STO6G-GTH-q24 GFN2-UZH-q24 GFN2-xTB-UZH-q24 GFN2-xTB-STO6G-UZH-q24 GFN2-q24 GFN2-xTB-q24 GFN2-xTB-STO6G-q24
|
||
3
|
||
1 0 0 6 1
|
||
8.35509056092238 0.00269543958200
|
||
3.00867220751450 0.01850157487000
|
||
1.09490719890161 -0.09588628125000
|
||
0.62869037639877 -0.52006735600000
|
||
0.21742499751500 1.08761949000000
|
||
0.13115459898772 0.31039643430000
|
||
2 1 1 6 1
|
||
17.99806409879003 0.00011632463870
|
||
1.66667592336794 -0.02920771322000
|
||
0.80171790046660 -0.13810512330000
|
||
0.25740276781796 0.57061348770000
|
||
0.15856030634297 0.47688081400000
|
||
0.09830213631661 0.06021665516000
|
||
3 2 2 6 1
|
||
1.66296597121938 -0.00409737701900
|
||
0.64305822471534 -0.02508271857000
|
||
0.17353230474842 0.26484585550000
|
||
0.10318136079000 0.50974370540000
|
||
0.06393562549768 0.26544834670000
|
||
0.03974720552118 0.02623132212000
|
||
#
|
||
I GFN2-GTH-q7 GFN2-xTB-GTH-q7 GFN2-xTB-STO6G-GTH-q7 GFN2-UZH-q7 GFN2-xTB-UZH-q7 GFN2-xTB-STO6G-UZH-q7 GFN2-q7 GFN2-xTB-q7 GFN2-xTB-STO6G-q7
|
||
3
|
||
1 0 0 6 1
|
||
6.57604906255719 0.00269543958200
|
||
2.36803849168373 0.01850157487000
|
||
0.86176964886532 -0.09588628125000
|
||
0.49482393161510 -0.52006735600000
|
||
0.17112889928116 1.08761949000000
|
||
0.10322797478189 0.31039643430000
|
||
2 1 1 6 1
|
||
20.13482392884675 0.00011632463870
|
||
1.86454643562013 -0.02920771322000
|
||
0.89689917081609 -0.13810512330000
|
||
0.28796204860504 0.57061348770000
|
||
0.17738484721445 0.47688081400000
|
||
0.10997272793897 0.06021665516000
|
||
3 2 2 6 1
|
||
2.52276296108764 -0.00409737701900
|
||
0.97553618006090 -0.02508271857000
|
||
0.26325305421041 0.26484585550000
|
||
0.15652882847913 0.50974370540000
|
||
0.09699201949470 0.26544834670000
|
||
0.06029755246408 0.02623132212000
|
||
#
|
||
I GFN2-GTH-q17 GFN2-xTB-GTH-q17 GFN2-xTB-STO6G-GTH-q17 GFN2-UZH-q17 GFN2-xTB-UZH-q17 GFN2-xTB-STO6G-UZH-q17 GFN2-q17 GFN2-xTB-q17 GFN2-xTB-STO6G-q17
|
||
3
|
||
1 0 0 6 1
|
||
6.57604906255719 0.00269543958200
|
||
2.36803849168373 0.01850157487000
|
||
0.86176964886532 -0.09588628125000
|
||
0.49482393161510 -0.52006735600000
|
||
0.17112889928116 1.08761949000000
|
||
0.10322797478189 0.31039643430000
|
||
2 1 1 6 1
|
||
20.13482392884675 0.00011632463870
|
||
1.86454643562013 -0.02920771322000
|
||
0.89689917081609 -0.13810512330000
|
||
0.28796204860504 0.57061348770000
|
||
0.17738484721445 0.47688081400000
|
||
0.10997272793897 0.06021665516000
|
||
3 2 2 6 1
|
||
2.52276296108764 -0.00409737701900
|
||
0.97553618006090 -0.02508271857000
|
||
0.26325305421041 0.26484585550000
|
||
0.15652882847913 0.50974370540000
|
||
0.09699201949470 0.26544834670000
|
||
0.06029755246408 0.02623132212000
|
||
#
|
||
I GFN2-GTH-q25 GFN2-xTB-GTH-q25 GFN2-xTB-STO6G-GTH-q25 GFN2-UZH-q25 GFN2-xTB-UZH-q25 GFN2-xTB-STO6G-UZH-q25 GFN2-q25 GFN2-xTB-q25 GFN2-xTB-STO6G-q25
|
||
3
|
||
1 0 0 6 1
|
||
6.57604906255719 0.00269543958200
|
||
2.36803849168373 0.01850157487000
|
||
0.86176964886532 -0.09588628125000
|
||
0.49482393161510 -0.52006735600000
|
||
0.17112889928116 1.08761949000000
|
||
0.10322797478189 0.31039643430000
|
||
2 1 1 6 1
|
||
20.13482392884675 0.00011632463870
|
||
1.86454643562013 -0.02920771322000
|
||
0.89689917081609 -0.13810512330000
|
||
0.28796204860504 0.57061348770000
|
||
0.17738484721445 0.47688081400000
|
||
0.10997272793897 0.06021665516000
|
||
3 2 2 6 1
|
||
2.52276296108764 -0.00409737701900
|
||
0.97553618006090 -0.02508271857000
|
||
0.26325305421041 0.26484585550000
|
||
0.15652882847913 0.50974370540000
|
||
0.09699201949470 0.26544834670000
|
||
0.06029755246408 0.02623132212000
|
||
#
|
||
Xe GFN2-GTH-q8 GFN2-xTB-GTH-q8 GFN2-xTB-STO6G-GTH-q8 GFN2-UZH-q8 GFN2-xTB-UZH-q8 GFN2-xTB-STO6G-UZH-q8 GFN2-q8 GFN2-xTB-q8 GFN2-xTB-STO6G-q8
|
||
3
|
||
1 0 0 6 1
|
||
10.39544497059570 0.00269543958200
|
||
3.74340483082985 0.01850157487000
|
||
1.36228894840779 -0.09588628125000
|
||
0.78221967359202 -0.52006735600000
|
||
0.27052125652239 1.08761949000000
|
||
0.16318320028681 0.31039643430000
|
||
2 1 1 6 1
|
||
20.20695366407610 0.00011632463870
|
||
1.87122587027520 -0.02920771322000
|
||
0.90011216636783 -0.13810512330000
|
||
0.28899362585624 0.57061348770000
|
||
0.17802029960820 0.47688081400000
|
||
0.11036668736850 0.06021665516000
|
||
3 2 2 6 1
|
||
3.03747716751541 -0.00409737701900
|
||
1.17457284680550 -0.02508271857000
|
||
0.31696404052884 0.26484585550000
|
||
0.18846508764276 0.50974370540000
|
||
0.11678110436477 0.26544834670000
|
||
0.07259993970569 0.02623132212000
|
||
#
|
||
Xe GFN2-GTH-q18 GFN2-xTB-GTH-q18 GFN2-xTB-STO6G-GTH-q18 GFN2-UZH-q18 GFN2-xTB-UZH-q18 GFN2-xTB-STO6G-UZH-q18 GFN2-q18 GFN2-xTB-q18 GFN2-xTB-STO6G-q18
|
||
3
|
||
1 0 0 6 1
|
||
10.39544497059570 0.00269543958200
|
||
3.74340483082985 0.01850157487000
|
||
1.36228894840779 -0.09588628125000
|
||
0.78221967359202 -0.52006735600000
|
||
0.27052125652239 1.08761949000000
|
||
0.16318320028681 0.31039643430000
|
||
2 1 1 6 1
|
||
20.20695366407610 0.00011632463870
|
||
1.87122587027520 -0.02920771322000
|
||
0.90011216636783 -0.13810512330000
|
||
0.28899362585624 0.57061348770000
|
||
0.17802029960820 0.47688081400000
|
||
0.11036668736850 0.06021665516000
|
||
3 2 2 6 1
|
||
3.03747716751541 -0.00409737701900
|
||
1.17457284680550 -0.02508271857000
|
||
0.31696404052884 0.26484585550000
|
||
0.18846508764276 0.50974370540000
|
||
0.11678110436477 0.26544834670000
|
||
0.07259993970569 0.02623132212000
|
||
#
|
||
Xe GFN2-GTH-q26 GFN2-xTB-GTH-q26 GFN2-xTB-STO6G-GTH-q26 GFN2-UZH-q26 GFN2-xTB-UZH-q26 GFN2-xTB-STO6G-UZH-q26 GFN2-q26 GFN2-xTB-q26 GFN2-xTB-STO6G-q26
|
||
3
|
||
1 0 0 6 1
|
||
10.39544497059570 0.00269543958200
|
||
3.74340483082985 0.01850157487000
|
||
1.36228894840779 -0.09588628125000
|
||
0.78221967359202 -0.52006735600000
|
||
0.27052125652239 1.08761949000000
|
||
0.16318320028681 0.31039643430000
|
||
2 1 1 6 1
|
||
20.20695366407610 0.00011632463870
|
||
1.87122587027520 -0.02920771322000
|
||
0.90011216636783 -0.13810512330000
|
||
0.28899362585624 0.57061348770000
|
||
0.17802029960820 0.47688081400000
|
||
0.11036668736850 0.06021665516000
|
||
3 2 2 6 1
|
||
3.03747716751541 -0.00409737701900
|
||
1.17457284680550 -0.02508271857000
|
||
0.31696404052884 0.26484585550000
|
||
0.18846508764276 0.50974370540000
|
||
0.11678110436477 0.26544834670000
|
||
0.07259993970569 0.02623132212000
|
||
#
|
||
Cs GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1
|
||
2
|
||
1 0 0 6 1
|
||
0.02760509554882 0.30196096126945
|
||
0.04331483705687 1.30476826651687
|
||
0.11044569644290 -0.84237061150133
|
||
0.20609467736940 -0.08693662797569
|
||
0.32942768349144 0.08040482815742
|
||
0.70992314568773 0.01125817732456
|
||
2 1 1 6 1
|
||
0.01246719191573 0.08818658740224
|
||
0.01919541467142 0.58260237820929
|
||
0.02883072497565 0.54658006457823
|
||
0.05955402026663 -0.20802232268177
|
||
0.09694835218150 -0.11173787974342
|
||
0.45003702531785 0.00283906105737
|
||
#
|
||
Cs GFN2-GTH-q9 GFN2-xTB-GTH-q9 GFN2-xTB-STO6G-GTH-q9 GFN2-UZH-q9 GFN2-xTB-UZH-q9 GFN2-xTB-STO6G-UZH-q9 GFN2-q9 GFN2-xTB-q9 GFN2-xTB-STO6G-q9
|
||
2
|
||
1 0 0 6 1
|
||
0.02760509554882 0.30196096126945
|
||
0.04331483705687 1.30476826651687
|
||
0.11044569644290 -0.84237061150133
|
||
0.20609467736940 -0.08693662797569
|
||
0.32942768349144 0.08040482815742
|
||
0.70992314568773 0.01125817732456
|
||
2 1 1 6 1
|
||
0.01246719191573 0.08818658740224
|
||
0.01919541467142 0.58260237820929
|
||
0.02883072497565 0.54658006457823
|
||
0.05955402026663 -0.20802232268177
|
||
0.09694835218150 -0.11173787974342
|
||
0.45003702531785 0.00283906105737
|
||
#
|
||
Ba GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2
|
||
3
|
||
1 0 0 6 1
|
||
0.04290758530397 0.30196096126945
|
||
0.06732579724849 1.30476826651687
|
||
0.17166968805448 -0.84237061150133
|
||
0.32034031305135 -0.08693662797569
|
||
0.51204120651927 0.08040482815742
|
||
1.10345888421167 0.01125817732456
|
||
2 1 1 6 1
|
||
0.01806153265180 0.08818658740224
|
||
0.02780887718711 0.58260237820929
|
||
0.04176779214137 0.54658006457823
|
||
0.08627739821944 -0.20802232268177
|
||
0.14045150185384 -0.11173787974342
|
||
0.65197989108049 0.00283906105737
|
||
3 2 2 6 1
|
||
1.98461709630000 -0.00409737701900
|
||
0.76743864202500 -0.02508271857000
|
||
0.20709694890000 0.26484585550000
|
||
0.12313871491500 0.50974370540000
|
||
0.07630206367500 0.26544834670000
|
||
0.04743511591500 0.02623132212000
|
||
#
|
||
Ba GFN2-GTH-q10 GFN2-xTB-GTH-q10 GFN2-xTB-STO6G-GTH-q10 GFN2-UZH-q10 GFN2-xTB-UZH-q10 GFN2-xTB-STO6G-UZH-q10 GFN2-q10 GFN2-xTB-q10 GFN2-xTB-STO6G-q10
|
||
3
|
||
1 0 0 6 1
|
||
0.04290758530397 0.30196096126945
|
||
0.06732579724849 1.30476826651687
|
||
0.17166968805448 -0.84237061150133
|
||
0.32034031305135 -0.08693662797569
|
||
0.51204120651927 0.08040482815742
|
||
1.10345888421167 0.01125817732456
|
||
2 1 1 6 1
|
||
0.01806153265180 0.08818658740224
|
||
0.02780887718711 0.58260237820929
|
||
0.04176779214137 0.54658006457823
|
||
0.08627739821944 -0.20802232268177
|
||
0.14045150185384 -0.11173787974342
|
||
0.65197989108049 0.00283906105737
|
||
3 2 2 6 1
|
||
1.98461709630000 -0.00409737701900
|
||
0.76743864202500 -0.02508271857000
|
||
0.20709694890000 0.26484585550000
|
||
0.12313871491500 0.50974370540000
|
||
0.07630206367500 0.26544834670000
|
||
0.04743511591500 0.02623132212000
|
||
#
|
||
La GFN2-GTH-q11 GFN2-xTB-GTH-q11 GFN2-xTB-STO6G-GTH-q11 GFN2-UZH-q11 GFN2-xTB-UZH-q11 GFN2-xTB-STO6G-UZH-q11 GFN2-q11 GFN2-xTB-q11 GFN2-xTB-STO6G-q11
|
||
3
|
||
3 2 2 6 1
|
||
7.29095486466481 -0.00409737701900
|
||
2.81936526236501 -0.02508271857000
|
||
0.76081905666072 0.26484585550000
|
||
0.45237885646148 0.50974370540000
|
||
0.28031346871513 0.26544834670000
|
||
0.17426398763831 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05508320428352 0.30196096126945
|
||
0.08643042056824 1.30476826651687
|
||
0.22038332918069 -0.84237061150133
|
||
0.41124129402878 -0.08693662797569
|
||
0.65733995936780 0.08040482815742
|
||
1.41658055812046 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03121678201888 0.08818658740224
|
||
0.04806367621595 0.58260237820929
|
||
0.07218966894025 0.54658006457823
|
||
0.14911817204525 -0.20802232268177
|
||
0.24275038016545 -0.11173787974342
|
||
1.12685421181694 0.00283906105737
|
||
#
|
||
Ce GFN2-GTH-q12 GFN2-xTB-GTH-q12 GFN2-xTB-STO6G-GTH-q12 GFN2-UZH-q12 GFN2-xTB-UZH-q12 GFN2-xTB-STO6G-UZH-q12 GFN2-q12 GFN2-xTB-q12 GFN2-xTB-STO6G-q12
|
||
3
|
||
3 2 2 6 1
|
||
7.26537447133932 -0.00409737701900
|
||
2.80947348910921 -0.02508271857000
|
||
0.75814971484196 0.26484585550000
|
||
0.45079168039261 0.50974370540000
|
||
0.27932998590427 0.26544834670000
|
||
0.17365258056901 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05468985536670 0.30196096126945
|
||
0.08581322131933 1.30476826651687
|
||
0.21880957280711 -0.84237061150133
|
||
0.40830462177701 -0.08693662797569
|
||
0.65264589764130 0.08040482815742
|
||
1.40646476265479 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03151510192236 0.08818658740224
|
||
0.04852299169699 0.58260237820929
|
||
0.07287954194054 0.54658006457823
|
||
0.15054320421754 -0.20802232268177
|
||
0.24507019871489 -0.11173787974342
|
||
1.13762287591259 0.00283906105737
|
||
#
|
||
Ce GFN2-GTH-q30 GFN2-xTB-GTH-q30 GFN2-xTB-STO6G-GTH-q30 GFN2-UZH-q30 GFN2-xTB-UZH-q30 GFN2-xTB-STO6G-UZH-q30 GFN2-q30 GFN2-xTB-q30 GFN2-xTB-STO6G-q30
|
||
3
|
||
3 2 2 6 1
|
||
7.26537447133932 -0.00409737701900
|
||
2.80947348910921 -0.02508271857000
|
||
0.75814971484196 0.26484585550000
|
||
0.45079168039261 0.50974370540000
|
||
0.27932998590427 0.26544834670000
|
||
0.17365258056901 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05468985536670 0.30196096126945
|
||
0.08581322131933 1.30476826651687
|
||
0.21880957280711 -0.84237061150133
|
||
0.40830462177701 -0.08693662797569
|
||
0.65264589764130 0.08040482815742
|
||
1.40646476265479 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03151510192236 0.08818658740224
|
||
0.04852299169699 0.58260237820929
|
||
0.07287954194054 0.54658006457823
|
||
0.15054320421754 -0.20802232268177
|
||
0.24507019871489 -0.11173787974342
|
||
1.13762287591259 0.00283906105737
|
||
#
|
||
Pr GFN2-GTH-q13 GFN2-xTB-GTH-q13 GFN2-xTB-STO6G-GTH-q13 GFN2-UZH-q13 GFN2-xTB-UZH-q13 GFN2-xTB-STO6G-UZH-q13 GFN2-q13 GFN2-xTB-q13 GFN2-xTB-STO6G-q13
|
||
3
|
||
3 2 2 6 1
|
||
7.27706452480944 -0.00409737701900
|
||
2.81399395745398 -0.02508271857000
|
||
0.75936958461465 0.26484585550000
|
||
0.45151700829807 0.50974370540000
|
||
0.27977943038699 0.26544834670000
|
||
0.17393198914734 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05497998301173 0.30196096126945
|
||
0.08626845726112 1.30476826651687
|
||
0.21997034943822 -0.84237061150133
|
||
0.41047066258251 -0.08693662797569
|
||
0.65610815981136 0.08040482815742
|
||
1.41392600581720 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03178955837767 0.08818658740224
|
||
0.04894556524077 0.58260237820929
|
||
0.07351423005909 0.54658006457823
|
||
0.15185424405810 -0.20802232268177
|
||
0.24720444845350 -0.11173787974342
|
||
1.14753012427766 0.00283906105737
|
||
#
|
||
Nd GFN2-GTH-q14 GFN2-xTB-GTH-q14 GFN2-xTB-STO6G-GTH-q14 GFN2-UZH-q14 GFN2-xTB-UZH-q14 GFN2-xTB-STO6G-UZH-q14 GFN2-q14 GFN2-xTB-q14 GFN2-xTB-STO6G-q14
|
||
3
|
||
3 2 2 6 1
|
||
7.28875890430117 -0.00409737701900
|
||
2.81851609864342 -0.02508271857000
|
||
0.76058990581239 0.26484585550000
|
||
0.45224260461840 0.50974370540000
|
||
0.28022904119115 0.26544834670000
|
||
0.17421150112362 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05527087818044 0.30196096126945
|
||
0.08672489751545 1.30476826651687
|
||
0.22113419686788 -0.84237061150133
|
||
0.41264243358172 -0.08693662797569
|
||
0.65957958128850 0.08040482815742
|
||
1.42140698746676 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03206520474063 0.08818658740224
|
||
0.04936997085476 0.58260237820929
|
||
0.07415166987190 0.54658006457823
|
||
0.15317096791997 -0.20802232268177
|
||
0.24934795124500 -0.11173787974342
|
||
1.15748032557911 0.00283906105737
|
||
#
|
||
Pm GFN2-GTH-q15 GFN2-xTB-GTH-q15 GFN2-xTB-STO6G-GTH-q15 GFN2-UZH-q15 GFN2-xTB-UZH-q15 GFN2-xTB-STO6G-UZH-q15 GFN2-q15 GFN2-xTB-q15 GFN2-xTB-STO6G-q15
|
||
3
|
||
3 2 2 6 1
|
||
7.30046774798483 -0.00409737701900
|
||
2.82304383304268 -0.02508271857000
|
||
0.76181173636427 0.26484585550000
|
||
0.45296909839245 0.50974370540000
|
||
0.28067920809638 0.26544834670000
|
||
0.17449135881425 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05556254087283 0.30196096126945
|
||
0.08718254208234 1.30476826651687
|
||
0.22230111509608 -0.84237061150133
|
||
0.41481993477464 -0.08693662797569
|
||
0.66306016207272 0.08040482815742
|
||
1.42890770760347 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03234204101124 0.08818658740224
|
||
0.04979620853894 0.58260237820929
|
||
0.07479186137895 0.54658006457823
|
||
0.15449337580316 -0.20802232268177
|
||
0.25150070708940 -0.11173787974342
|
||
1.16747347981692 0.00283906105737
|
||
#
|
||
Sm GFN2-GTH-q16 GFN2-xTB-GTH-q16 GFN2-xTB-STO6G-GTH-q16 GFN2-UZH-q16 GFN2-xTB-UZH-q16 GFN2-xTB-STO6G-UZH-q16 GFN2-q16 GFN2-xTB-q16 GFN2-xTB-STO6G-q16
|
||
3
|
||
3 2 2 6 1
|
||
7.31218598881104 -0.00409737701900
|
||
2.82757520125640 -0.02508271857000
|
||
0.76303454751817 0.26484585550000
|
||
0.45369617522712 0.50974370540000
|
||
0.28112973629114 0.26544834670000
|
||
0.17477144110970 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05585503516199 0.30196096126945
|
||
0.08764149149814 1.30476826651687
|
||
0.22347136047396 -0.84237061150133
|
||
0.41700364451949 -0.08693662797569
|
||
0.66655066678562 0.08040482815742
|
||
1.43642981400195 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03262001823132 0.08818658740224
|
||
0.05022420291368 0.58260237820929
|
||
0.07543469136311 0.54658006457823
|
||
0.15582123384131 -0.20802232268177
|
||
0.25366233527425 -0.11173787974342
|
||
1.17750781971296 0.00283906105737
|
||
#
|
||
Eu GFN2-GTH-q17 GFN2-xTB-GTH-q17 GFN2-xTB-STO6G-GTH-q17 GFN2-UZH-q17 GFN2-xTB-UZH-q17 GFN2-xTB-STO6G-UZH-q17 GFN2-q17 GFN2-xTB-q17 GFN2-xTB-STO6G-q17
|
||
3
|
||
3 2 2 6 1
|
||
7.32390854344595 -0.00409737701900
|
||
2.83210823759216 -0.02508271857000
|
||
0.76425780882270 0.26484585550000
|
||
0.45442351971889 0.50974370540000
|
||
0.28158043033779 0.26544834670000
|
||
0.17505162651118 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05614823306968 0.30196096126945
|
||
0.08810154495365 1.30476826651687
|
||
0.22464442097119 -0.84237061150133
|
||
0.41919260735368 -0.08693662797569
|
||
0.67004956818823 0.08040482815742
|
||
1.44397001543209 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03289923410815 0.08818658740224
|
||
0.05065410441635 0.58260237820929
|
||
0.07608038577515 0.54658006457823
|
||
0.15715500876834 -0.20802232268177
|
||
0.25583359559854 -0.11173787974342
|
||
1.18758687227598 0.00283906105737
|
||
#
|
||
Gd GFN2-GTH-q18 GFN2-xTB-GTH-q18 GFN2-xTB-STO6G-GTH-q18 GFN2-UZH-q18 GFN2-xTB-UZH-q18 GFN2-xTB-STO6G-UZH-q18 GFN2-q18 GFN2-xTB-q18 GFN2-xTB-STO6G-q18
|
||
3
|
||
3 2 2 6 1
|
||
7.33564557448570 -0.00409737701900
|
||
2.83664687186037 -0.02508271857000
|
||
0.76548258075579 0.26484585550000
|
||
0.45515176242215 0.50974370540000
|
||
0.28203168095506 0.26544834670000
|
||
0.17533215791893 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05644219850105 0.30196096126945
|
||
0.08856280272171 1.30476826651687
|
||
0.22582055226695 -0.84237061150133
|
||
0.42138730038158 -0.08693662797569
|
||
0.67355762889792 0.08040482815742
|
||
1.45152995534938 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03317963989264 0.08818658740224
|
||
0.05108583798923 0.58260237820929
|
||
0.07672883188145 0.54658006457823
|
||
0.15849446771669 -0.20802232268177
|
||
0.25801410897574 -0.11173787974342
|
||
1.19770887777537 0.00283906105737
|
||
#
|
||
Tb GFN2-GTH-q19 GFN2-xTB-GTH-q19 GFN2-xTB-STO6G-GTH-q19 GFN2-UZH-q19 GFN2-xTB-UZH-q19 GFN2-xTB-STO6G-UZH-q19 GFN2-q19 GFN2-xTB-q19 GFN2-xTB-STO6G-q19
|
||
3
|
||
3 2 2 6 1
|
||
7.34739200266799 -0.00409737701900
|
||
2.84118913994305 -0.02508271857000
|
||
0.76670833329090 0.26484585550000
|
||
0.45588058818603 0.50974370540000
|
||
0.28248329286186 0.26544834670000
|
||
0.17561291393149 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05673693145610 0.30196096126945
|
||
0.08902526480233 1.30476826651687
|
||
0.22699975436126 -0.84237061150133
|
||
0.42358772360319 -0.08693662797569
|
||
0.67707484891470 0.08040482815742
|
||
1.45910963375382 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03346123558478 0.08818658740224
|
||
0.05151940363231 0.58260237820929
|
||
0.07738002968199 0.54658006457823
|
||
0.15983961068635 -0.20802232268177
|
||
0.26020387540583 -0.11173787974342
|
||
1.20787383621113 0.00283906105737
|
||
#
|
||
Dy GFN2-GTH-q20 GFN2-xTB-GTH-q20 GFN2-xTB-STO6G-GTH-q20 GFN2-UZH-q20 GFN2-xTB-UZH-q20 GFN2-xTB-STO6G-UZH-q20 GFN2-q20 GFN2-xTB-q20 GFN2-xTB-STO6G-q20
|
||
3
|
||
3 2 2 6 1
|
||
7.35914782799284 -0.00409737701900
|
||
2.84573504184020 -0.02508271857000
|
||
0.76793506642805 0.26484585550000
|
||
0.45660999701051 0.50974370540000
|
||
0.28293526605818 0.26544834670000
|
||
0.17589389454886 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05703243193482 0.30196096126945
|
||
0.08948893119550 1.30476826651687
|
||
0.22818202725411 -0.84237061150133
|
||
0.42579387701850 -0.08693662797569
|
||
0.68060122823855 0.08040482815742
|
||
1.46670905064540 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03374402118458 0.08818658740224
|
||
0.05195480134559 0.58260237820929
|
||
0.07803397917678 0.54658006457823
|
||
0.16119043767732 -0.20802232268177
|
||
0.26240289488882 -0.11173787974342
|
||
1.21808174758325 0.00283906105737
|
||
#
|
||
Ho GFN2-GTH-q21 GFN2-xTB-GTH-q21 GFN2-xTB-STO6G-GTH-q21 GFN2-UZH-q21 GFN2-xTB-UZH-q21 GFN2-xTB-STO6G-UZH-q21 GFN2-q21 GFN2-xTB-q21 GFN2-xTB-STO6G-q21
|
||
3
|
||
3 2 2 6 1
|
||
7.37090795084194 -0.00409737701900
|
||
2.85028260556228 -0.02508271857000
|
||
0.76916224801652 0.26484585550000
|
||
0.45733967248170 0.50974370540000
|
||
0.28338740448031 0.26544834670000
|
||
0.17617497788305 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05732869993722 0.30196096126945
|
||
0.08995380190121 1.30476826651687
|
||
0.22936737094549 -0.84237061150133
|
||
0.42800576062751 -0.08693662797569
|
||
0.68413676686949 0.08040482815742
|
||
1.47432820602413 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03402799669203 0.08818658740224
|
||
0.05239203112908 0.58260237820929
|
||
0.07869068036583 0.54658006457823
|
||
0.16254694868960 -0.20802232268177
|
||
0.26461116742472 -0.11173787974342
|
||
1.22833261189175 0.00283906105737
|
||
#
|
||
Er GFN2-GTH-q22 GFN2-xTB-GTH-q22 GFN2-xTB-STO6G-GTH-q22 GFN2-UZH-q22 GFN2-xTB-UZH-q22 GFN2-xTB-STO6G-UZH-q22 GFN2-q22 GFN2-xTB-q22 GFN2-xTB-STO6G-q22
|
||
3
|
||
3 2 2 6 1
|
||
7.38268256638032 -0.00409737701900
|
||
2.85483577351392 -0.02508271857000
|
||
0.77039094193285 0.26484585550000
|
||
0.45807024717479 0.50974370540000
|
||
0.28384010009914 0.26544834670000
|
||
0.17645640761273 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05762580054412 0.30196096126945
|
||
0.09041997903705 1.30476826651687
|
||
0.23055604581840 -0.84237061150133
|
||
0.43022386031197 -0.08693662797569
|
||
0.68768224145491 0.08040482815742
|
||
1.48196877358043 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03431316210714 0.08818658740224
|
||
0.05283109298278 0.58260237820929
|
||
0.07935013324913 0.54658006457823
|
||
0.16390914372319 -0.20802232268177
|
||
0.26682869301351 -0.11173787974342
|
||
1.23862642913660 0.00283906105737
|
||
#
|
||
Tm GFN2-GTH-q23 GFN2-xTB-GTH-q23 GFN2-xTB-STO6G-GTH-q23 GFN2-UZH-q23 GFN2-xTB-UZH-q23 GFN2-xTB-STO6G-UZH-q23 GFN2-q23 GFN2-xTB-q23 GFN2-xTB-STO6G-q23
|
||
3
|
||
3 2 2 6 1
|
||
7.39446657906124 -0.00409737701900
|
||
2.85939257528002 -0.02508271857000
|
||
0.77162061645120 0.26484585550000
|
||
0.45880140492848 0.50974370540000
|
||
0.28429315700750 0.26544834670000
|
||
0.17673806194721 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05792360376183 0.30196096126945
|
||
0.09088725863140 1.30476826651687
|
||
0.23174753177882 -0.84237061150133
|
||
0.43244720556226 -0.08693662797569
|
||
0.69123610070423 0.08040482815742
|
||
1.48962741025260 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03459946700814 0.08818658740224
|
||
0.05327190927361 0.58260237820929
|
||
0.08001222122499 0.54658006457823
|
||
0.16527678192051 -0.20802232268177
|
||
0.26905507956166 -0.11173787974342
|
||
1.24896137920838 0.00283906105737
|
||
#
|
||
Yb GFN2-GTH-q24 GFN2-xTB-GTH-q24 GFN2-xTB-STO6G-GTH-q24 GFN2-UZH-q24 GFN2-xTB-UZH-q24 GFN2-xTB-STO6G-UZH-q24 GFN2-q24 GFN2-xTB-q24 GFN2-xTB-STO6G-q24
|
||
3
|
||
3 2 2 6 1
|
||
7.40625487705354 -0.00409737701900
|
||
2.86395103414841 -0.02508271857000
|
||
0.77285073814646 0.26484585550000
|
||
0.45953282857111 0.50974370540000
|
||
0.28474637867213 0.26544834670000
|
||
0.17701981870661 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05822217450321 0.30196096126945
|
||
0.09135574253829 1.30476826651687
|
||
0.23294208853777 -0.84237061150133
|
||
0.43467628100626 -0.08693662797569
|
||
0.69479911926064 0.08040482815742
|
||
1.49730578541191 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03488701202947 0.08818658740224
|
||
0.05371463494578 0.58260237820929
|
||
0.08067717701327 0.54658006457823
|
||
0.16665034399795 -0.20802232268177
|
||
0.27129110963034 -0.11173787974342
|
||
1.25934109477845 0.00283906105737
|
||
#
|
||
Lu GFN2-GTH-q25 GFN2-xTB-GTH-q25 GFN2-xTB-STO6G-GTH-q25 GFN2-UZH-q25 GFN2-xTB-UZH-q25 GFN2-xTB-STO6G-UZH-q25 GFN2-q25 GFN2-xTB-q25 GFN2-xTB-STO6G-q25
|
||
3
|
||
3 2 2 6 1
|
||
7.41805767994800 -0.00409737701900
|
||
2.86851510196900 -0.02508271857000
|
||
0.77408237344400 0.26484585550000
|
||
0.46026515219340 0.50974370540000
|
||
0.28520015800300 0.26544834670000
|
||
0.17730192215340 0.02623132212000
|
||
1 0 0 6 1
|
||
0.05852151276827 0.30196096126945
|
||
0.09182543075774 1.30476826651687
|
||
0.23413971609527 -0.84237061150133
|
||
0.43691108664396 -0.08693662797569
|
||
0.69837129712413 0.08040482815742
|
||
1.50500389905836 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03517574695845 0.08818658740224
|
||
0.05415919268817 0.58260237820929
|
||
0.08134488449581 0.54658006457823
|
||
0.16802959009670 -0.20802232268177
|
||
0.27353639275192 -0.11173787974342
|
||
1.26976376328489 0.00283906105737
|
||
#
|
||
Hf GFN2-GTH-q12 GFN2-xTB-GTH-q12 GFN2-xTB-STO6G-GTH-q12 GFN2-UZH-q12 GFN2-xTB-UZH-q12 GFN2-xTB-STO6G-UZH-q12 GFN2-q12 GFN2-xTB-q12 GFN2-xTB-STO6G-q12
|
||
3
|
||
3 2 2 6 1
|
||
6.14163199698893 -0.00409737701900
|
||
2.37492951581124 -0.02508271857000
|
||
0.64088596748174 0.26484585550000
|
||
0.38106729655812 0.50974370540000
|
||
0.23612574767008 0.26544834670000
|
||
0.14679356850628 0.02623132212000
|
||
1 0 0 6 1
|
||
0.08847782846898 0.30196096126945
|
||
0.13882954023838 1.30476826651687
|
||
0.35399244924655 -0.84237061150133
|
||
0.66055955069639 -0.08693662797569
|
||
1.05585746013238 0.08040482815742
|
||
2.27539362068977 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03743158742584 0.08818658740224
|
||
0.05763245222381 0.58260237820929
|
||
0.08656157776112 0.54658006457823
|
||
0.17880542236278 -0.20802232268177
|
||
0.29107843570559 -0.11173787974342
|
||
1.35119442869822 0.00283906105737
|
||
#
|
||
Ta GFN2-GTH-q5 GFN2-xTB-GTH-q5 GFN2-xTB-STO6G-GTH-q5 GFN2-UZH-q5 GFN2-xTB-UZH-q5 GFN2-xTB-STO6G-UZH-q5 GFN2-q5 GFN2-xTB-q5 GFN2-xTB-STO6G-q5
|
||
3
|
||
3 2 2 6 1
|
||
3.59545213457729 -0.00409737701900
|
||
1.39033817090971 -0.02508271857000
|
||
0.37518933419205 0.26484585550000
|
||
0.22308552930218 0.50974370540000
|
||
0.13823342458573 0.26544834670000
|
||
0.08593631944846 0.02623132212000
|
||
1 0 0 6 1
|
||
0.07324317214871 0.30196096126945
|
||
0.11492501670710 1.30476826651687
|
||
0.29303985357864 -0.84237061150133
|
||
0.54682034723634 -0.08693662797569
|
||
0.87405343299175 0.08040482815742
|
||
1.88360236174500 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03640281350903 0.08818658740224
|
||
0.05604847548953 0.58260237820929
|
||
0.08418250971932 0.54658006457823
|
||
0.17389111422463 -0.20802232268177
|
||
0.28307840356715 -0.11173787974342
|
||
1.31405805056473 0.00283906105737
|
||
#
|
||
Ta GFN2-GTH-q13 GFN2-xTB-GTH-q13 GFN2-xTB-STO6G-GTH-q13 GFN2-UZH-q13 GFN2-xTB-UZH-q13 GFN2-xTB-STO6G-UZH-q13 GFN2-q13 GFN2-xTB-q13 GFN2-xTB-STO6G-q13
|
||
3
|
||
3 2 2 6 1
|
||
3.59545213457729 -0.00409737701900
|
||
1.39033817090971 -0.02508271857000
|
||
0.37518933419205 0.26484585550000
|
||
0.22308552930218 0.50974370540000
|
||
0.13823342458573 0.26544834670000
|
||
0.08593631944846 0.02623132212000
|
||
1 0 0 6 1
|
||
0.07324317214871 0.30196096126945
|
||
0.11492501670710 1.30476826651687
|
||
0.29303985357864 -0.84237061150133
|
||
0.54682034723634 -0.08693662797569
|
||
0.87405343299175 0.08040482815742
|
||
1.88360236174500 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03640281350903 0.08818658740224
|
||
0.05604847548953 0.58260237820929
|
||
0.08418250971932 0.54658006457823
|
||
0.17389111422463 -0.20802232268177
|
||
0.28307840356715 -0.11173787974342
|
||
1.31405805056473 0.00283906105737
|
||
#
|
||
W GFN2-GTH-q6 GFN2-xTB-GTH-q6 GFN2-xTB-STO6G-GTH-q6 GFN2-UZH-q6 GFN2-xTB-UZH-q6 GFN2-xTB-STO6G-UZH-q6 GFN2-q6 GFN2-xTB-q6 GFN2-xTB-STO6G-q6
|
||
3
|
||
3 2 2 6 1
|
||
4.09963688411894 -0.00409737701900
|
||
1.58530316452955 -0.02508271857000
|
||
0.42780156025150 0.26484585550000
|
||
0.25436847161586 0.50974370540000
|
||
0.15761768613180 0.26544834670000
|
||
0.09798703798841 0.02623132212000
|
||
1 0 0 6 1
|
||
0.06577816444837 0.30196096126945
|
||
0.10321175921823 1.30476826651687
|
||
0.26317297726384 -0.84237061150133
|
||
0.49108794265766 -0.08693662797569
|
||
0.78496914818581 0.08040482815742
|
||
1.69162397355826 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03905997309304 0.08818658740224
|
||
0.06013963574502 0.58260237820929
|
||
0.09032726450459 0.54658006457823
|
||
0.18658399140077 -0.20802232268177
|
||
0.30374121560167 -0.11173787974342
|
||
1.40997541536232 0.00283906105737
|
||
#
|
||
W GFN2-GTH-q14 GFN2-xTB-GTH-q14 GFN2-xTB-STO6G-GTH-q14 GFN2-UZH-q14 GFN2-xTB-UZH-q14 GFN2-xTB-STO6G-UZH-q14 GFN2-q14 GFN2-xTB-q14 GFN2-xTB-STO6G-q14
|
||
3
|
||
3 2 2 6 1
|
||
4.09963688411894 -0.00409737701900
|
||
1.58530316452955 -0.02508271857000
|
||
0.42780156025150 0.26484585550000
|
||
0.25436847161586 0.50974370540000
|
||
0.15761768613180 0.26544834670000
|
||
0.09798703798841 0.02623132212000
|
||
1 0 0 6 1
|
||
0.06577816444837 0.30196096126945
|
||
0.10321175921823 1.30476826651687
|
||
0.26317297726384 -0.84237061150133
|
||
0.49108794265766 -0.08693662797569
|
||
0.78496914818581 0.08040482815742
|
||
1.69162397355826 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03905997309304 0.08818658740224
|
||
0.06013963574502 0.58260237820929
|
||
0.09032726450459 0.54658006457823
|
||
0.18658399140077 -0.20802232268177
|
||
0.30374121560167 -0.11173787974342
|
||
1.40997541536232 0.00283906105737
|
||
#
|
||
Re GFN2-GTH-q7 GFN2-xTB-GTH-q7 GFN2-xTB-STO6G-GTH-q7 GFN2-UZH-q7 GFN2-xTB-UZH-q7 GFN2-xTB-STO6G-UZH-q7 GFN2-q7 GFN2-xTB-q7 GFN2-xTB-STO6G-q7
|
||
3
|
||
3 2 2 6 1
|
||
4.51627131915156 -0.00409737701900
|
||
1.74641301571364 -0.02508271857000
|
||
0.47127781592963 0.26484585550000
|
||
0.28021921582990 0.50974370540000
|
||
0.17363592322667 0.26544834670000
|
||
0.10794518193305 0.02623132212000
|
||
1 0 0 6 1
|
||
0.08793159802243 0.30196096126945
|
||
0.13797245634436 1.30476826651687
|
||
0.35180702655960 -0.84237061150133
|
||
0.65648149244614 -0.08693662797569
|
||
1.04933897406728 0.08040482815742
|
||
2.26134615484411 0.01125817732456
|
||
2 1 1 6 1
|
||
0.04922676853400 0.08818658740224
|
||
0.07579318914245 0.58260237820929
|
||
0.11383825921963 0.54658006457823
|
||
0.23514934162802 -0.20802232268177
|
||
0.38280104492250 -0.11173787974342
|
||
1.77697340562290 0.00283906105737
|
||
#
|
||
Re GFN2-GTH-q15 GFN2-xTB-GTH-q15 GFN2-xTB-STO6G-GTH-q15 GFN2-UZH-q15 GFN2-xTB-UZH-q15 GFN2-xTB-STO6G-UZH-q15 GFN2-q15 GFN2-xTB-q15 GFN2-xTB-STO6G-q15
|
||
3
|
||
3 2 2 6 1
|
||
4.51627131915156 -0.00409737701900
|
||
1.74641301571364 -0.02508271857000
|
||
0.47127781592963 0.26484585550000
|
||
0.28021921582990 0.50974370540000
|
||
0.17363592322667 0.26544834670000
|
||
0.10794518193305 0.02623132212000
|
||
1 0 0 6 1
|
||
0.08793159802243 0.30196096126945
|
||
0.13797245634436 1.30476826651687
|
||
0.35180702655960 -0.84237061150133
|
||
0.65648149244614 -0.08693662797569
|
||
1.04933897406728 0.08040482815742
|
||
2.26134615484411 0.01125817732456
|
||
2 1 1 6 1
|
||
0.04922676853400 0.08818658740224
|
||
0.07579318914245 0.58260237820929
|
||
0.11383825921963 0.54658006457823
|
||
0.23514934162802 -0.20802232268177
|
||
0.38280104492250 -0.11173787974342
|
||
1.77697340562290 0.00283906105737
|
||
#
|
||
Os GFN2-GTH-q8 GFN2-xTB-GTH-q8 GFN2-xTB-STO6G-GTH-q8 GFN2-UZH-q8 GFN2-xTB-UZH-q8 GFN2-xTB-STO6G-UZH-q8 GFN2-q8 GFN2-xTB-q8 GFN2-xTB-STO6G-q8
|
||
3
|
||
3 2 2 6 1
|
||
5.55538229938233 -0.00409737701900
|
||
2.14823053561120 -0.02508271857000
|
||
0.57971017498543 0.26484585550000
|
||
0.34469250440442 0.50974370540000
|
||
0.21358635614734 0.26544834670000
|
||
0.13278138327773 0.02623132212000
|
||
1 0 0 6 1
|
||
0.08684501009457 0.30196096126945
|
||
0.13626750375834 1.30476826651687
|
||
0.34745967843226 -0.84237061150133
|
||
0.64836922244764 -0.08693662797569
|
||
1.03637208745200 0.08040482815742
|
||
2.23340225881774 0.01125817732456
|
||
2 1 1 6 1
|
||
0.04690279911107 0.08818658740224
|
||
0.07221503320657 0.58260237820929
|
||
0.10846401586656 0.54658006457823
|
||
0.22404806693456 -0.20802232268177
|
||
0.36472921225988 -0.11173787974342
|
||
1.69308344121892 0.00283906105737
|
||
#
|
||
Os GFN2-GTH-q16 GFN2-xTB-GTH-q16 GFN2-xTB-STO6G-GTH-q16 GFN2-UZH-q16 GFN2-xTB-UZH-q16 GFN2-xTB-STO6G-UZH-q16 GFN2-q16 GFN2-xTB-q16 GFN2-xTB-STO6G-q16
|
||
3
|
||
3 2 2 6 1
|
||
5.55538229938233 -0.00409737701900
|
||
2.14823053561120 -0.02508271857000
|
||
0.57971017498543 0.26484585550000
|
||
0.34469250440442 0.50974370540000
|
||
0.21358635614734 0.26544834670000
|
||
0.13278138327773 0.02623132212000
|
||
1 0 0 6 1
|
||
0.08684501009457 0.30196096126945
|
||
0.13626750375834 1.30476826651687
|
||
0.34745967843226 -0.84237061150133
|
||
0.64836922244764 -0.08693662797569
|
||
1.03637208745200 0.08040482815742
|
||
2.23340225881774 0.01125817732456
|
||
2 1 1 6 1
|
||
0.04690279911107 0.08818658740224
|
||
0.07221503320657 0.58260237820929
|
||
0.10846401586656 0.54658006457823
|
||
0.22404806693456 -0.20802232268177
|
||
0.36472921225988 -0.11173787974342
|
||
1.69308344121892 0.00283906105737
|
||
#
|
||
Ir GFN2-GTH-q9 GFN2-xTB-GTH-q9 GFN2-xTB-STO6G-GTH-q9 GFN2-UZH-q9 GFN2-xTB-UZH-q9 GFN2-xTB-STO6G-UZH-q9 GFN2-q9 GFN2-xTB-q9 GFN2-xTB-STO6G-q9
|
||
3
|
||
3 2 2 6 1
|
||
6.70030955149430 -0.00409737701900
|
||
2.59096652595228 -0.02508271857000
|
||
0.69918457690754 0.26484585550000
|
||
0.41573133136962 0.50974370540000
|
||
0.25760508008999 0.26544834670000
|
||
0.16014674106862 0.02623132212000
|
||
1 0 0 6 1
|
||
0.08239406190727 0.30196096126945
|
||
0.12928357229030 1.30476826651687
|
||
0.32965180410311 -0.84237061150133
|
||
0.61513924398127 -0.08693662797569
|
||
0.98325633032341 0.08040482815742
|
||
2.11893675614152 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05186829515321 0.08818658740224
|
||
0.07986027972419 0.58260237820929
|
||
0.11994686234284 0.54658006457823
|
||
0.24776754233257 -0.20802232268177
|
||
0.40334229067426 -0.11173787974342
|
||
1.87232645625688 0.00283906105737
|
||
#
|
||
Ir GFN2-GTH-q17 GFN2-xTB-GTH-q17 GFN2-xTB-STO6G-GTH-q17 GFN2-UZH-q17 GFN2-xTB-UZH-q17 GFN2-xTB-STO6G-UZH-q17 GFN2-q17 GFN2-xTB-q17 GFN2-xTB-STO6G-q17
|
||
3
|
||
3 2 2 6 1
|
||
6.70030955149430 -0.00409737701900
|
||
2.59096652595228 -0.02508271857000
|
||
0.69918457690754 0.26484585550000
|
||
0.41573133136962 0.50974370540000
|
||
0.25760508008999 0.26544834670000
|
||
0.16014674106862 0.02623132212000
|
||
1 0 0 6 1
|
||
0.08239406190727 0.30196096126945
|
||
0.12928357229030 1.30476826651687
|
||
0.32965180410311 -0.84237061150133
|
||
0.61513924398127 -0.08693662797569
|
||
0.98325633032341 0.08040482815742
|
||
2.11893675614152 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05186829515321 0.08818658740224
|
||
0.07986027972419 0.58260237820929
|
||
0.11994686234284 0.54658006457823
|
||
0.24776754233257 -0.20802232268177
|
||
0.40334229067426 -0.11173787974342
|
||
1.87232645625688 0.00283906105737
|
||
#
|
||
Pt GFN2-GTH-q10 GFN2-xTB-GTH-q10 GFN2-xTB-STO6G-GTH-q10 GFN2-UZH-q10 GFN2-xTB-UZH-q10 GFN2-xTB-STO6G-UZH-q10 GFN2-q10 GFN2-xTB-q10 GFN2-xTB-STO6G-q10
|
||
3
|
||
3 2 2 6 1
|
||
6.45157295010636 -0.00409737701900
|
||
2.49478168508451 -0.02508271857000
|
||
0.67322864247403 0.26484585550000
|
||
0.40029807449385 0.50974370540000
|
||
0.24804196787414 0.26544834670000
|
||
0.15420158946173 0.02623132212000
|
||
1 0 0 6 1
|
||
0.09968253695877 0.30196096126945
|
||
0.15641071910613 1.30476826651687
|
||
0.39882155807561 -0.84237061150133
|
||
0.74421188861848 -0.08693662797569
|
||
1.18956977260963 0.08040482815742
|
||
2.56354628741457 0.01125817732456
|
||
2 1 1 6 1
|
||
0.04840566350457 0.08818658740224
|
||
0.07452895485174 0.58260237820929
|
||
0.11193943120449 0.54658006457823
|
||
0.23122703852285 -0.20802232268177
|
||
0.37641590381700 -0.11173787974342
|
||
1.74733339787965 0.00283906105737
|
||
#
|
||
Pt GFN2-GTH-q18 GFN2-xTB-GTH-q18 GFN2-xTB-STO6G-GTH-q18 GFN2-UZH-q18 GFN2-xTB-UZH-q18 GFN2-xTB-STO6G-UZH-q18 GFN2-q18 GFN2-xTB-q18 GFN2-xTB-STO6G-q18
|
||
3
|
||
3 2 2 6 1
|
||
6.45157295010636 -0.00409737701900
|
||
2.49478168508451 -0.02508271857000
|
||
0.67322864247403 0.26484585550000
|
||
0.40029807449385 0.50974370540000
|
||
0.24804196787414 0.26544834670000
|
||
0.15420158946173 0.02623132212000
|
||
1 0 0 6 1
|
||
0.09968253695877 0.30196096126945
|
||
0.15641071910613 1.30476826651687
|
||
0.39882155807561 -0.84237061150133
|
||
0.74421188861848 -0.08693662797569
|
||
1.18956977260963 0.08040482815742
|
||
2.56354628741457 0.01125817732456
|
||
2 1 1 6 1
|
||
0.04840566350457 0.08818658740224
|
||
0.07452895485174 0.58260237820929
|
||
0.11193943120449 0.54658006457823
|
||
0.23122703852285 -0.20802232268177
|
||
0.37641590381700 -0.11173787974342
|
||
1.74733339787965 0.00283906105737
|
||
#
|
||
Au GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1
|
||
3
|
||
3 2 2 6 1
|
||
9.26678708784540 -0.00409737701900
|
||
3.58340685056552 -0.02508271857000
|
||
0.96699929451207 0.26484585550000
|
||
0.57497249999287 0.50974370540000
|
||
0.35627778263005 0.26544834670000
|
||
0.22148913283629 0.02623132212000
|
||
1 0 0 6 1
|
||
0.08757999052357 0.30196096126945
|
||
0.13742075307298 1.30476826651687
|
||
0.35040027413531 -0.84237061150133
|
||
0.65385645411184 -0.08693662797569
|
||
1.04514303699319 0.08040482815742
|
||
2.25230382781449 0.01125817732456
|
||
2 1 1 6 1
|
||
0.07981843771823 0.08818658740224
|
||
0.12289439520804 0.58260237820929
|
||
0.18458233749788 0.54658006457823
|
||
0.38128143768475 -0.20802232268177
|
||
0.62069037380578 -0.11173787974342
|
||
2.88126247827325 0.00283906105737
|
||
#
|
||
Au GFN2-GTH-q11 GFN2-xTB-GTH-q11 GFN2-xTB-STO6G-GTH-q11 GFN2-UZH-q11 GFN2-xTB-UZH-q11 GFN2-xTB-STO6G-UZH-q11 GFN2-q11 GFN2-xTB-q11 GFN2-xTB-STO6G-q11
|
||
3
|
||
3 2 2 6 1
|
||
9.26678708784540 -0.00409737701900
|
||
3.58340685056552 -0.02508271857000
|
||
0.96699929451207 0.26484585550000
|
||
0.57497249999287 0.50974370540000
|
||
0.35627778263005 0.26544834670000
|
||
0.22148913283629 0.02623132212000
|
||
1 0 0 6 1
|
||
0.08757999052357 0.30196096126945
|
||
0.13742075307298 1.30476826651687
|
||
0.35040027413531 -0.84237061150133
|
||
0.65385645411184 -0.08693662797569
|
||
1.04514303699319 0.08040482815742
|
||
2.25230382781449 0.01125817732456
|
||
2 1 1 6 1
|
||
0.07981843771823 0.08818658740224
|
||
0.12289439520804 0.58260237820929
|
||
0.18458233749788 0.54658006457823
|
||
0.38128143768475 -0.20802232268177
|
||
0.62069037380578 -0.11173787974342
|
||
2.88126247827325 0.00283906105737
|
||
#
|
||
Au GFN2-GTH-q19 GFN2-xTB-GTH-q19 GFN2-xTB-STO6G-GTH-q19 GFN2-UZH-q19 GFN2-xTB-UZH-q19 GFN2-xTB-STO6G-UZH-q19 GFN2-q19 GFN2-xTB-q19 GFN2-xTB-STO6G-q19
|
||
3
|
||
3 2 2 6 1
|
||
9.26678708784540 -0.00409737701900
|
||
3.58340685056552 -0.02508271857000
|
||
0.96699929451207 0.26484585550000
|
||
0.57497249999287 0.50974370540000
|
||
0.35627778263005 0.26544834670000
|
||
0.22148913283629 0.02623132212000
|
||
1 0 0 6 1
|
||
0.08757999052357 0.30196096126945
|
||
0.13742075307298 1.30476826651687
|
||
0.35040027413531 -0.84237061150133
|
||
0.65385645411184 -0.08693662797569
|
||
1.04514303699319 0.08040482815742
|
||
2.25230382781449 0.01125817732456
|
||
2 1 1 6 1
|
||
0.07981843771823 0.08818658740224
|
||
0.12289439520804 0.58260237820929
|
||
0.18458233749788 0.54658006457823
|
||
0.38128143768475 -0.20802232268177
|
||
0.62069037380578 -0.11173787974342
|
||
2.88126247827325 0.00283906105737
|
||
#
|
||
Hg GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2
|
||
2
|
||
1 0 0 6 1
|
||
0.09256997655166 0.30196096126945
|
||
0.14525048260028 1.30476826651687
|
||
0.37036479413264 -0.84237061150133
|
||
0.69111079212773 -0.08693662797569
|
||
1.10469144663302 0.08040482815742
|
||
2.38063182333739 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03974126434645 0.08818658740224
|
||
0.06118860236154 0.58260237820929
|
||
0.09190276930857 0.54658006457823
|
||
0.18983842378518 -0.20802232268177
|
||
0.30903912589457 -0.11173787974342
|
||
1.43456846655884 0.00283906105737
|
||
#
|
||
Hg GFN2-GTH-q12 GFN2-xTB-GTH-q12 GFN2-xTB-STO6G-GTH-q12 GFN2-UZH-q12 GFN2-xTB-UZH-q12 GFN2-xTB-STO6G-UZH-q12 GFN2-q12 GFN2-xTB-q12 GFN2-xTB-STO6G-q12
|
||
2
|
||
1 0 0 6 1
|
||
0.09256997655166 0.30196096126945
|
||
0.14525048260028 1.30476826651687
|
||
0.37036479413264 -0.84237061150133
|
||
0.69111079212773 -0.08693662797569
|
||
1.10469144663302 0.08040482815742
|
||
2.38063182333739 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03974126434645 0.08818658740224
|
||
0.06118860236154 0.58260237820929
|
||
0.09190276930857 0.54658006457823
|
||
0.18983842378518 -0.20802232268177
|
||
0.30903912589457 -0.11173787974342
|
||
1.43456846655884 0.00283906105737
|
||
#
|
||
Hg GFN2-GTH-q20 GFN2-xTB-GTH-q20 GFN2-xTB-STO6G-GTH-q20 GFN2-UZH-q20 GFN2-xTB-UZH-q20 GFN2-xTB-STO6G-UZH-q20 GFN2-q20 GFN2-xTB-q20 GFN2-xTB-STO6G-q20
|
||
2
|
||
1 0 0 6 1
|
||
0.09256997655166 0.30196096126945
|
||
0.14525048260028 1.30476826651687
|
||
0.37036479413264 -0.84237061150133
|
||
0.69111079212773 -0.08693662797569
|
||
1.10469144663302 0.08040482815742
|
||
2.38063182333739 0.01125817732456
|
||
2 1 1 6 1
|
||
0.03974126434645 0.08818658740224
|
||
0.06118860236154 0.58260237820929
|
||
0.09190276930857 0.54658006457823
|
||
0.18983842378518 -0.20802232268177
|
||
0.30903912589457 -0.11173787974342
|
||
1.43456846655884 0.00283906105737
|
||
#
|
||
Tl GFN2-GTH-q3 GFN2-xTB-GTH-q3 GFN2-xTB-STO6G-GTH-q3 GFN2-UZH-q3 GFN2-xTB-UZH-q3 GFN2-xTB-STO6G-UZH-q3 GFN2-q3 GFN2-xTB-q3 GFN2-xTB-STO6G-q3
|
||
2
|
||
1 0 0 6 1
|
||
0.09671719080282 0.30196096126945
|
||
0.15175782865207 1.30476826651687
|
||
0.38695745418908 -0.84237061150133
|
||
0.72207314766686 -0.08693662797569
|
||
1.15418256979489 0.08040482815742
|
||
2.48728616843163 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05508041866102 0.08818658740224
|
||
0.08480590365659 0.58260237820929
|
||
0.12737498650003 0.54658006457823
|
||
0.26311140402783 -0.20802232268177
|
||
0.42832065654773 -0.11173787974342
|
||
1.98827674547844 0.00283906105737
|
||
#
|
||
Tl GFN2-GTH-q13 GFN2-xTB-GTH-q13 GFN2-xTB-STO6G-GTH-q13 GFN2-UZH-q13 GFN2-xTB-UZH-q13 GFN2-xTB-STO6G-UZH-q13 GFN2-q13 GFN2-xTB-q13 GFN2-xTB-STO6G-q13
|
||
2
|
||
1 0 0 6 1
|
||
0.09671719080282 0.30196096126945
|
||
0.15175782865207 1.30476826651687
|
||
0.38695745418908 -0.84237061150133
|
||
0.72207314766686 -0.08693662797569
|
||
1.15418256979489 0.08040482815742
|
||
2.48728616843163 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05508041866102 0.08818658740224
|
||
0.08480590365659 0.58260237820929
|
||
0.12737498650003 0.54658006457823
|
||
0.26311140402783 -0.20802232268177
|
||
0.42832065654773 -0.11173787974342
|
||
1.98827674547844 0.00283906105737
|
||
#
|
||
Tl GFN2-GTH-q21 GFN2-xTB-GTH-q21 GFN2-xTB-STO6G-GTH-q21 GFN2-UZH-q21 GFN2-xTB-UZH-q21 GFN2-xTB-STO6G-UZH-q21 GFN2-q21 GFN2-xTB-q21 GFN2-xTB-STO6G-q21
|
||
2
|
||
1 0 0 6 1
|
||
0.09671719080282 0.30196096126945
|
||
0.15175782865207 1.30476826651687
|
||
0.38695745418908 -0.84237061150133
|
||
0.72207314766686 -0.08693662797569
|
||
1.15418256979489 0.08040482815742
|
||
2.48728616843163 0.01125817732456
|
||
2 1 1 6 1
|
||
0.05508041866102 0.08818658740224
|
||
0.08480590365659 0.58260237820929
|
||
0.12737498650003 0.54658006457823
|
||
0.26311140402783 -0.20802232268177
|
||
0.42832065654773 -0.11173787974342
|
||
1.98827674547844 0.00283906105737
|
||
#
|
||
Pb GFN2-GTH-q4 GFN2-xTB-GTH-q4 GFN2-xTB-STO6G-GTH-q4 GFN2-UZH-q4 GFN2-xTB-UZH-q4 GFN2-xTB-STO6G-UZH-q4 GFN2-q4 GFN2-xTB-q4 GFN2-xTB-STO6G-q4
|
||
2
|
||
1 0 0 6 1
|
||
0.16105956020056 0.30196096126945
|
||
0.25271669841533 1.30476826651687
|
||
0.64438593460682 -0.84237061150133
|
||
1.20244170276776 -0.08693662797569
|
||
1.92201753937725 0.08040482815742
|
||
4.14198564965818 0.01125817732456
|
||
2 1 1 6 1
|
||
0.07007585299181 0.08818658740224
|
||
0.10789398813489 0.58260237820929
|
||
0.16205234175402 0.54658006457823
|
||
0.33474248230746 -0.20802232268177
|
||
0.54492932499871 -0.11173787974342
|
||
2.52957752156288 0.00283906105737
|
||
#
|
||
Pb GFN2-GTH-q14 GFN2-xTB-GTH-q14 GFN2-xTB-STO6G-GTH-q14 GFN2-UZH-q14 GFN2-xTB-UZH-q14 GFN2-xTB-STO6G-UZH-q14 GFN2-q14 GFN2-xTB-q14 GFN2-xTB-STO6G-q14
|
||
2
|
||
1 0 0 6 1
|
||
0.16105956020056 0.30196096126945
|
||
0.25271669841533 1.30476826651687
|
||
0.64438593460682 -0.84237061150133
|
||
1.20244170276776 -0.08693662797569
|
||
1.92201753937725 0.08040482815742
|
||
4.14198564965818 0.01125817732456
|
||
2 1 1 6 1
|
||
0.07007585299181 0.08818658740224
|
||
0.10789398813489 0.58260237820929
|
||
0.16205234175402 0.54658006457823
|
||
0.33474248230746 -0.20802232268177
|
||
0.54492932499871 -0.11173787974342
|
||
2.52957752156288 0.00283906105737
|
||
#
|
||
Pb GFN2-GTH-q22 GFN2-xTB-GTH-q22 GFN2-xTB-STO6G-GTH-q22 GFN2-UZH-q22 GFN2-xTB-UZH-q22 GFN2-xTB-STO6G-UZH-q22 GFN2-q22 GFN2-xTB-q22 GFN2-xTB-STO6G-q22
|
||
2
|
||
1 0 0 6 1
|
||
0.16105956020056 0.30196096126945
|
||
0.25271669841533 1.30476826651687
|
||
0.64438593460682 -0.84237061150133
|
||
1.20244170276776 -0.08693662797569
|
||
1.92201753937725 0.08040482815742
|
||
4.14198564965818 0.01125817732456
|
||
2 1 1 6 1
|
||
0.07007585299181 0.08818658740224
|
||
0.10789398813489 0.58260237820929
|
||
0.16205234175402 0.54658006457823
|
||
0.33474248230746 -0.20802232268177
|
||
0.54492932499871 -0.11173787974342
|
||
2.52957752156288 0.00283906105737
|
||
#
|
||
Bi GFN2-GTH-q5 GFN2-xTB-GTH-q5 GFN2-xTB-STO6G-GTH-q5 GFN2-UZH-q5 GFN2-xTB-UZH-q5 GFN2-xTB-STO6G-UZH-q5 GFN2-q5 GFN2-xTB-q5 GFN2-xTB-STO6G-q5
|
||
2
|
||
1 0 0 6 1
|
||
0.14285587441706 0.30196096126945
|
||
0.22415350499504 1.30476826651687
|
||
0.57155449844569 -0.84237061150133
|
||
1.06653625944668 -0.08693662797569
|
||
1.70478235437102 0.08040482815742
|
||
3.67383954773020 0.01125817732456
|
||
2 1 1 6 1
|
||
0.09524606217169 0.08818658740224
|
||
0.14664791170003 0.58260237820929
|
||
0.22025914432429 0.54658006457823
|
||
0.45497702732333 -0.20802232268177
|
||
0.74065987286758 -0.11173787974342
|
||
3.43816432623420 0.00283906105737
|
||
#
|
||
Bi GFN2-GTH-q15 GFN2-xTB-GTH-q15 GFN2-xTB-STO6G-GTH-q15 GFN2-UZH-q15 GFN2-xTB-UZH-q15 GFN2-xTB-STO6G-UZH-q15 GFN2-q15 GFN2-xTB-q15 GFN2-xTB-STO6G-q15
|
||
2
|
||
1 0 0 6 1
|
||
0.14285587441706 0.30196096126945
|
||
0.22415350499504 1.30476826651687
|
||
0.57155449844569 -0.84237061150133
|
||
1.06653625944668 -0.08693662797569
|
||
1.70478235437102 0.08040482815742
|
||
3.67383954773020 0.01125817732456
|
||
2 1 1 6 1
|
||
0.09524606217169 0.08818658740224
|
||
0.14664791170003 0.58260237820929
|
||
0.22025914432429 0.54658006457823
|
||
0.45497702732333 -0.20802232268177
|
||
0.74065987286758 -0.11173787974342
|
||
3.43816432623420 0.00283906105737
|
||
#
|
||
Bi GFN2-GTH-q23 GFN2-xTB-GTH-q23 GFN2-xTB-STO6G-GTH-q23 GFN2-UZH-q23 GFN2-xTB-UZH-q23 GFN2-xTB-STO6G-UZH-q23 GFN2-q23 GFN2-xTB-q23 GFN2-xTB-STO6G-q23
|
||
2
|
||
1 0 0 6 1
|
||
0.14285587441706 0.30196096126945
|
||
0.22415350499504 1.30476826651687
|
||
0.57155449844569 -0.84237061150133
|
||
1.06653625944668 -0.08693662797569
|
||
1.70478235437102 0.08040482815742
|
||
3.67383954773020 0.01125817732456
|
||
2 1 1 6 1
|
||
0.09524606217169 0.08818658740224
|
||
0.14664791170003 0.58260237820929
|
||
0.22025914432429 0.54658006457823
|
||
0.45497702732333 -0.20802232268177
|
||
0.74065987286758 -0.11173787974342
|
||
3.43816432623420 0.00283906105737
|
||
#
|
||
Po GFN2-GTH-q6 GFN2-xTB-GTH-q6 GFN2-xTB-STO6G-GTH-q6 GFN2-UZH-q6 GFN2-xTB-UZH-q6 GFN2-xTB-STO6G-UZH-q6 GFN2-q6 GFN2-xTB-q6 GFN2-xTB-STO6G-q6
|
||
2
|
||
1 0 0 6 1
|
||
0.20190481077598 0.30196096126945
|
||
0.31680651002611 1.30476826651687
|
||
0.80780439255815 -0.84237061150133
|
||
1.50738499573795 -0.08693662797569
|
||
2.40944770439487 0.08040482815742
|
||
5.19240725474281 0.01125817732456
|
||
2 1 1 6 1
|
||
0.10488277433743 0.08818658740224
|
||
0.16148530951509 0.58260237820929
|
||
0.24254430685309 0.54658006457823
|
||
0.50101024438625 -0.20802232268177
|
||
0.81559762719353 -0.11173787974342
|
||
3.78602752640201 0.00283906105737
|
||
#
|
||
Po GFN2-GTH-q16 GFN2-xTB-GTH-q16 GFN2-xTB-STO6G-GTH-q16 GFN2-UZH-q16 GFN2-xTB-UZH-q16 GFN2-xTB-STO6G-UZH-q16 GFN2-q16 GFN2-xTB-q16 GFN2-xTB-STO6G-q16
|
||
2
|
||
1 0 0 6 1
|
||
0.20190481077598 0.30196096126945
|
||
0.31680651002611 1.30476826651687
|
||
0.80780439255815 -0.84237061150133
|
||
1.50738499573795 -0.08693662797569
|
||
2.40944770439487 0.08040482815742
|
||
5.19240725474281 0.01125817732456
|
||
2 1 1 6 1
|
||
0.10488277433743 0.08818658740224
|
||
0.16148530951509 0.58260237820929
|
||
0.24254430685309 0.54658006457823
|
||
0.50101024438625 -0.20802232268177
|
||
0.81559762719353 -0.11173787974342
|
||
3.78602752640201 0.00283906105737
|
||
#
|
||
Po GFN2-GTH-q24 GFN2-xTB-GTH-q24 GFN2-xTB-STO6G-GTH-q24 GFN2-UZH-q24 GFN2-xTB-UZH-q24 GFN2-xTB-STO6G-UZH-q24 GFN2-q24 GFN2-xTB-q24 GFN2-xTB-STO6G-q24
|
||
2
|
||
1 0 0 6 1
|
||
0.20190481077598 0.30196096126945
|
||
0.31680651002611 1.30476826651687
|
||
0.80780439255815 -0.84237061150133
|
||
1.50738499573795 -0.08693662797569
|
||
2.40944770439487 0.08040482815742
|
||
5.19240725474281 0.01125817732456
|
||
2 1 1 6 1
|
||
0.10488277433743 0.08818658740224
|
||
0.16148530951509 0.58260237820929
|
||
0.24254430685309 0.54658006457823
|
||
0.50101024438625 -0.20802232268177
|
||
0.81559762719353 -0.11173787974342
|
||
3.78602752640201 0.00283906105737
|
||
#
|
||
At GFN2-GTH-q7 GFN2-xTB-GTH-q7 GFN2-xTB-STO6G-GTH-q7 GFN2-UZH-q7 GFN2-xTB-UZH-q7 GFN2-xTB-STO6G-UZH-q7 GFN2-q7 GFN2-xTB-q7 GFN2-xTB-STO6G-q7
|
||
3
|
||
1 0 0 6 1
|
||
0.09059412578343 0.30196096126945
|
||
0.14215019794729 1.30476826651687
|
||
0.36245957917774 -0.84237061150133
|
||
0.67635944573634 -0.08693662797569
|
||
1.08111246860157 0.08040482815742
|
||
2.32981866131415 0.01125817732456
|
||
2 1 1 6 1
|
||
0.10652694071709 0.08818658740224
|
||
0.16401679019332 0.58260237820929
|
||
0.24634648692914 0.54658006457823
|
||
0.50886419566557 -0.20802232268177
|
||
0.82838312229924 -0.11173787974342
|
||
3.84537816058109 0.00283906105737
|
||
3 2 2 6 1
|
||
1.98461709630000 -0.00409737701900
|
||
0.76743864202500 -0.02508271857000
|
||
0.20709694890000 0.26484585550000
|
||
0.12313871491500 0.50974370540000
|
||
0.07630206367500 0.26544834670000
|
||
0.04743511591500 0.02623132212000
|
||
#
|
||
At GFN2-GTH-q17 GFN2-xTB-GTH-q17 GFN2-xTB-STO6G-GTH-q17 GFN2-UZH-q17 GFN2-xTB-UZH-q17 GFN2-xTB-STO6G-UZH-q17 GFN2-q17 GFN2-xTB-q17 GFN2-xTB-STO6G-q17
|
||
3
|
||
1 0 0 6 1
|
||
0.09059412578343 0.30196096126945
|
||
0.14215019794729 1.30476826651687
|
||
0.36245957917774 -0.84237061150133
|
||
0.67635944573634 -0.08693662797569
|
||
1.08111246860157 0.08040482815742
|
||
2.32981866131415 0.01125817732456
|
||
2 1 1 6 1
|
||
0.10652694071709 0.08818658740224
|
||
0.16401679019332 0.58260237820929
|
||
0.24634648692914 0.54658006457823
|
||
0.50886419566557 -0.20802232268177
|
||
0.82838312229924 -0.11173787974342
|
||
3.84537816058109 0.00283906105737
|
||
3 2 2 6 1
|
||
1.98461709630000 -0.00409737701900
|
||
0.76743864202500 -0.02508271857000
|
||
0.20709694890000 0.26484585550000
|
||
0.12313871491500 0.50974370540000
|
||
0.07630206367500 0.26544834670000
|
||
0.04743511591500 0.02623132212000
|
||
#
|
||
At GFN2-GTH-q25 GFN2-xTB-GTH-q25 GFN2-xTB-STO6G-GTH-q25 GFN2-UZH-q25 GFN2-xTB-UZH-q25 GFN2-xTB-STO6G-UZH-q25 GFN2-q25 GFN2-xTB-q25 GFN2-xTB-STO6G-q25
|
||
3
|
||
1 0 0 6 1
|
||
0.09059412578343 0.30196096126945
|
||
0.14215019794729 1.30476826651687
|
||
0.36245957917774 -0.84237061150133
|
||
0.67635944573634 -0.08693662797569
|
||
1.08111246860157 0.08040482815742
|
||
2.32981866131415 0.01125817732456
|
||
2 1 1 6 1
|
||
0.10652694071709 0.08818658740224
|
||
0.16401679019332 0.58260237820929
|
||
0.24634648692914 0.54658006457823
|
||
0.50886419566557 -0.20802232268177
|
||
0.82838312229924 -0.11173787974342
|
||
3.84537816058109 0.00283906105737
|
||
3 2 2 6 1
|
||
1.98461709630000 -0.00409737701900
|
||
0.76743864202500 -0.02508271857000
|
||
0.20709694890000 0.26484585550000
|
||
0.12313871491500 0.50974370540000
|
||
0.07630206367500 0.26544834670000
|
||
0.04743511591500 0.02623132212000
|
||
#
|
||
Rn GFN2-GTH-q8 GFN2-xTB-GTH-q8 GFN2-xTB-STO6G-GTH-q8 GFN2-UZH-q8 GFN2-xTB-UZH-q8 GFN2-xTB-STO6G-UZH-q8 GFN2-q8 GFN2-xTB-q8 GFN2-xTB-STO6G-q8
|
||
3
|
||
1 0 0 6 1
|
||
0.17765641689807 0.30196096126945
|
||
0.27875863484832 1.30476826651687
|
||
0.71078858093992 -0.84237061150133
|
||
1.32635084919222 -0.08693662797569
|
||
2.12007749701918 0.08040482815742
|
||
4.56880875897828 0.01125817732456
|
||
2 1 1 6 1
|
||
0.11869560311082 0.08818658740224
|
||
0.18275256663946 0.58260237820929
|
||
0.27448685415591 0.54658006457823
|
||
0.56699218244178 -0.20802232268177
|
||
0.92301002587940 -0.11173787974342
|
||
4.28463895505574 0.00283906105737
|
||
3 2 2 6 1
|
||
2.82618295033548 -0.00409737701900
|
||
1.09286673462769 -0.02508271857000
|
||
0.29491525954244 0.26484585550000
|
||
0.17535500287073 0.50974370540000
|
||
0.10865752987603 0.26544834670000
|
||
0.06754971329033 0.02623132212000
|
||
#
|
||
Rn GFN2-GTH-q18 GFN2-xTB-GTH-q18 GFN2-xTB-STO6G-GTH-q18 GFN2-UZH-q18 GFN2-xTB-UZH-q18 GFN2-xTB-STO6G-UZH-q18 GFN2-q18 GFN2-xTB-q18 GFN2-xTB-STO6G-q18
|
||
3
|
||
1 0 0 6 1
|
||
0.17765641689807 0.30196096126945
|
||
0.27875863484832 1.30476826651687
|
||
0.71078858093992 -0.84237061150133
|
||
1.32635084919222 -0.08693662797569
|
||
2.12007749701918 0.08040482815742
|
||
4.56880875897828 0.01125817732456
|
||
2 1 1 6 1
|
||
0.11869560311082 0.08818658740224
|
||
0.18275256663946 0.58260237820929
|
||
0.27448685415591 0.54658006457823
|
||
0.56699218244178 -0.20802232268177
|
||
0.92301002587940 -0.11173787974342
|
||
4.28463895505574 0.00283906105737
|
||
3 2 2 6 1
|
||
2.82618295033548 -0.00409737701900
|
||
1.09286673462769 -0.02508271857000
|
||
0.29491525954244 0.26484585550000
|
||
0.17535500287073 0.50974370540000
|
||
0.10865752987603 0.26544834670000
|
||
0.06754971329033 0.02623132212000
|
||
#
|
||
Rn GFN2-GTH-q26 GFN2-xTB-GTH-q26 GFN2-xTB-STO6G-GTH-q26 GFN2-UZH-q26 GFN2-xTB-UZH-q26 GFN2-xTB-STO6G-UZH-q26 GFN2-q26 GFN2-xTB-q26 GFN2-xTB-STO6G-q26
|
||
3
|
||
1 0 0 6 1
|
||
0.17765641689807 0.30196096126945
|
||
0.27875863484832 1.30476826651687
|
||
0.71078858093992 -0.84237061150133
|
||
1.32635084919222 -0.08693662797569
|
||
2.12007749701918 0.08040482815742
|
||
4.56880875897828 0.01125817732456
|
||
2 1 1 6 1
|
||
0.11869560311082 0.08818658740224
|
||
0.18275256663946 0.58260237820929
|
||
0.27448685415591 0.54658006457823
|
||
0.56699218244178 -0.20802232268177
|
||
0.92301002587940 -0.11173787974342
|
||
4.28463895505574 0.00283906105737
|
||
3 2 2 6 1
|
||
2.82618295033548 -0.00409737701900
|
||
1.09286673462769 -0.02508271857000
|
||
0.29491525954244 0.26484585550000
|
||
0.17535500287073 0.50974370540000
|
||
0.10865752987603 0.26544834670000
|
||
0.06754971329033 0.02623132212000
|
||
#
|