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# CP2K BASIS_TB_AE
# Generated by tools/generate_tb_basis.py on 2026-05-15 10:45:45 UTC
#
# Derived from BASIS_TB. This file follows the UZH all-electron
# protocol: use POTENTIAL ALL for elements with ALL entries in
# data/POTENTIAL_UZH, and use the smallest-core available UZH GTH
# potential for heavier elements.
#
# Use with:
# BASIS_SET_FILE_NAME BASIS_TB_AE
# POTENTIAL_FILE_NAME POTENTIAL_UZH
# POTENTIAL ALL for H-Kr; POTENTIAL GTH-<XC>-qX for heavier elements,
# matching the basis -qX suffix
#
# Basis aliases end in CP2K-style -qX. For ALL entries X is Z; for
# heavier UZH GTH entries X is the explicit valence charge of the
# selected smallest-core pseudopotential.
#
# This potential pairing does not imply that every source TB basis is
# optimized for core-sensitive all-electron properties.
# GFN1/GFN2 are valence/minimal xTB basis data and are therefore
# restricted here to H/He; use BASIS_TB_UZH for heavier GFN/GTH pairs.
#
# Sources:
# - qvSZP: https://github.com/grimme-lab/qvSZP @ cd334a8954d4
#
# - q-vSZPs: https://github.com/grimme-lab/q-vSZPs @ cf4db5fa0968
#
# Marcel Müller, Andreas Hansen, and Stefan Grimme,
# "An Atom-in-Molecule Adaptive Polarized Valence Single-ζ Atomic Orbital Basis
# for Electronic Structure Calculations"
# J. Chem. Phys. 2023, 159, 164108, DOI: 10.1063/5.0172373
#
# Benedikt Bädorf, Marcel Müller, Thomas Froitzheim, and Stefan Grimme,
# ChemRxiv preprint 2026, DOI: 10.26434/chemrxiv.15003662/v1
#
# - PTB: https://github.com/grimme-lab/ptb @ faf70291b5c2
#
# Stefan Grimme, Marcel Müller, and Andreas Hansen,
# "A Non-Self-Consistent Tight-Binding Electronic Structure Potential in a
# Polarized Double-ζ Basis Set for All spd-Block Elements up to Z = 86"
# J. Chem. Phys. 2023, 158, 124111, DOI: 10.1063/5.0137838
#
# Abylay Katbashev, Robert Schade, Michael Lass, Marcel Müller, Stefan Grimme,
# Andreas Hansen, and Thomas D. Kühne,
# "Submatrix and GPU-Accelerated Implementation of Density Matrix Tight-Binding"
# J. Chem. Phys. 2025, 163, 132501, DOI: 10.1063/5.0271379
#
# - tblite: https://github.com/tblite/tblite @ 5b90becb07cc
#
# Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede,
# Christoph Plett, Pit Steinbach, and Sebastian Ehlert,
# "Overview on Building Blocks and Applications of Efficient and Robust
# Extended Tight Binding"
# J. Phys. Chem. A 2025, 129, 10, 2667–2682, DOI: 10.1021/acs.jpca.4c08263
#
# - STO-NG: CP2K src/aobasis/sto_ng.F
#
# Stefan Grimme, Christoph Bannwarth, and Philip Shushkov,
# "A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures,
# Vibrational Frequencies, and Noncovalent Interactions of Large Molecular
# Systems Parametrized for All spd-Block Elements (Z = 1–86)"
# J. Chem. Theory Comput. 2017, 13, 5, 1989–2009, DOI: 10.1021/acs.jctc.7b00118
#
# Christoph Bannwarth, Sebastian Ehlert, and Stefan Grimme,
# "GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding
# Quantum Chemical Method with Multipole Electrostatics and Density-Dependent
# Dispersion Contributions"
# J. Chem. Theory Comput. 2019, 15, 3, 1652–1671, DOI: 10.1021/acs.jctc.8b01176
#
# Limitations:
# - The q-vSZP and q-vSZPs source bases carry charge/environment coefficients.
# CP2K BASIS_SET files are static, so these coefficients are not
# represented here. The first contraction coefficient column is used.
# - qavg-vSZPs is the non-adaptive q-averaged q-vSZPs variant, included
# here as static Gaussian contractions.
# - GFN1/GFN2 entries are static STO-6G expansions of tblite Slater exponents.
# They are useful as Gaussian basis definitions, not as a replacement for
# CP2K's native xTB/tblite Hamiltonian and parameter handling.
#
# UZH protocol reference:
#
# Marcella Iannuzzi, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam Elgabarty,
# Dorothea Golze, Anna Hehn, Maximilian Graml, Stepan Marek, Beliz Sertcan Gökmen,
# Christoph Schran, Harald Forbert, Rustam Z. Khaliullin, Anton Kozhevnikov,
# Mathieu Taillefumier, Rocco Meli, Vladimir Rybkin, Martin Brehm, Robert Schade,
# Ole Schütt, Johann V. Pototschnig, Hossein Mirhosseini, Andreas Knüpfer,
# Dominik Marx, Matthias Krack, Jürg Hutter, and Thomas D. Kühne,
# "The CP2K Program Package Made Simple"
# J. Phys. Chem. B 2026, 130, 4, 1237–1310, DOI: 10.1021/acs.jpcb.5c05851
# ---- q-vSZP orbital basis for the UZH all-electron protocol ----
H qvSZP-AE-q1 q-vSZP-AE-q1 qvSZP-UZH-AE-q1 q-vSZP-UZH-AE-q1 qvSZP-q1 q-vSZP-q1
2
1 0 0 8 1
337.00501221849999 0.00087979514000
53.31053105150000 0.00691741652600
12.20825348140000 0.03424540847600
3.41882690980000 0.14338644278600
1.10879012580000 0.38671918497200
0.47871779830000 0.50504610020200
0.21213708770000 0.65185428319600
0.06905810860000 0.38559260555300
2 1 1 3 1
1.48358393610000 0.21377414440800
0.33725889430000 0.51824282386000
0.08641670110000 0.82808513493500
#
He qvSZP-AE-q2 q-vSZP-AE-q2 qvSZP-UZH-AE-q2 q-vSZP-UZH-AE-q2 qvSZP-q2 q-vSZP-q2
2
1 0 0 8 1
372.14667332630000 0.00244735202100
57.48171807730000 0.01845033944000
13.20696520190000 0.09091957769900
3.85611127510000 0.29322895164600
1.20821563870000 0.60185998574000
0.45737864320000 0.63321824399500
0.23893751570000 0.02734856616300
0.18680217670000 0.37610540638800
2 1 1 2 1
0.79265111520000 0.02836029705800
0.17451123430000 0.99959776587900
#
Li qvSZP-AE-q3 q-vSZP-AE-q3 qvSZP-UZH-AE-q3 q-vSZP-UZH-AE-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-AE-q4 q-vSZP-AE-q4 qvSZP-UZH-AE-q4 q-vSZP-UZH-AE-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
#
B qvSZP-AE-q5 q-vSZP-AE-q5 qvSZP-UZH-AE-q5 q-vSZP-UZH-AE-q5 qvSZP-q5 q-vSZP-q5
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
#
C qvSZP-AE-q6 q-vSZP-AE-q6 qvSZP-UZH-AE-q6 q-vSZP-UZH-AE-q6 qvSZP-q6 q-vSZP-q6
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
#
N qvSZP-AE-q7 q-vSZP-AE-q7 qvSZP-UZH-AE-q7 q-vSZP-UZH-AE-q7 qvSZP-q7 q-vSZP-q7
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-AE-q8 q-vSZP-AE-q8 qvSZP-UZH-AE-q8 q-vSZP-UZH-AE-q8 qvSZP-q8 q-vSZP-q8
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-AE-q9 q-vSZP-AE-q9 qvSZP-UZH-AE-q9 q-vSZP-UZH-AE-q9 qvSZP-q9 q-vSZP-q9
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-AE-q10 q-vSZP-AE-q10 qvSZP-UZH-AE-q10 q-vSZP-UZH-AE-q10 qvSZP-q10 q-vSZP-q10
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-AE-q11 q-vSZP-AE-q11 qvSZP-UZH-AE-q11 q-vSZP-UZH-AE-q11 qvSZP-q11 q-vSZP-q11
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-AE-q12 q-vSZP-AE-q12 qvSZP-UZH-AE-q12 q-vSZP-UZH-AE-q12 qvSZP-q12 q-vSZP-q12
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-AE-q13 q-vSZP-AE-q13 qvSZP-UZH-AE-q13 q-vSZP-UZH-AE-q13 qvSZP-q13 q-vSZP-q13
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-AE-q14 q-vSZP-AE-q14 qvSZP-UZH-AE-q14 q-vSZP-UZH-AE-q14 qvSZP-q14 q-vSZP-q14
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-AE-q15 q-vSZP-AE-q15 qvSZP-UZH-AE-q15 q-vSZP-UZH-AE-q15 qvSZP-q15 q-vSZP-q15
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-AE-q16 q-vSZP-AE-q16 qvSZP-UZH-AE-q16 q-vSZP-UZH-AE-q16 qvSZP-q16 q-vSZP-q16
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-AE-q17 q-vSZP-AE-q17 qvSZP-UZH-AE-q17 q-vSZP-UZH-AE-q17 qvSZP-q17 q-vSZP-q17
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-AE-q18 q-vSZP-AE-q18 qvSZP-UZH-AE-q18 q-vSZP-UZH-AE-q18 qvSZP-q18 q-vSZP-q18
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-AE-q19 q-vSZP-AE-q19 qvSZP-UZH-AE-q19 q-vSZP-UZH-AE-q19 qvSZP-q19 q-vSZP-q19
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-AE-q20 q-vSZP-AE-q20 qvSZP-UZH-AE-q20 q-vSZP-UZH-AE-q20 qvSZP-q20 q-vSZP-q20
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-AE-q21 q-vSZP-AE-q21 qvSZP-UZH-AE-q21 q-vSZP-UZH-AE-q21 qvSZP-q21 q-vSZP-q21
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-AE-q22 q-vSZP-AE-q22 qvSZP-UZH-AE-q22 q-vSZP-UZH-AE-q22 qvSZP-q22 q-vSZP-q22
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-AE-q23 q-vSZP-AE-q23 qvSZP-UZH-AE-q23 q-vSZP-UZH-AE-q23 qvSZP-q23 q-vSZP-q23
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-AE-q24 q-vSZP-AE-q24 qvSZP-UZH-AE-q24 q-vSZP-UZH-AE-q24 qvSZP-q24 q-vSZP-q24
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-AE-q25 q-vSZP-AE-q25 qvSZP-UZH-AE-q25 q-vSZP-UZH-AE-q25 qvSZP-q25 q-vSZP-q25
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-AE-q26 q-vSZP-AE-q26 qvSZP-UZH-AE-q26 q-vSZP-UZH-AE-q26 qvSZP-q26 q-vSZP-q26
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-AE-q27 q-vSZP-AE-q27 qvSZP-UZH-AE-q27 q-vSZP-UZH-AE-q27 qvSZP-q27 q-vSZP-q27
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-AE-q28 q-vSZP-AE-q28 qvSZP-UZH-AE-q28 q-vSZP-UZH-AE-q28 qvSZP-q28 q-vSZP-q28
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-AE-q29 q-vSZP-AE-q29 qvSZP-UZH-AE-q29 q-vSZP-UZH-AE-q29 qvSZP-q29 q-vSZP-q29
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-AE-q30 q-vSZP-AE-q30 qvSZP-UZH-AE-q30 q-vSZP-UZH-AE-q30 qvSZP-q30 q-vSZP-q30
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-AE-q31 q-vSZP-AE-q31 qvSZP-UZH-AE-q31 q-vSZP-UZH-AE-q31 qvSZP-q31 q-vSZP-q31
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-AE-q32 q-vSZP-AE-q32 qvSZP-UZH-AE-q32 q-vSZP-UZH-AE-q32 qvSZP-q32 q-vSZP-q32
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-AE-q33 q-vSZP-AE-q33 qvSZP-UZH-AE-q33 q-vSZP-UZH-AE-q33 qvSZP-q33 q-vSZP-q33
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-AE-q34 q-vSZP-AE-q34 qvSZP-UZH-AE-q34 q-vSZP-UZH-AE-q34 qvSZP-q34 q-vSZP-q34
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-AE-q35 q-vSZP-AE-q35 qvSZP-UZH-AE-q35 q-vSZP-UZH-AE-q35 qvSZP-q35 q-vSZP-q35
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-AE-q36 q-vSZP-AE-q36 qvSZP-UZH-AE-q36 q-vSZP-UZH-AE-q36 qvSZP-q36 q-vSZP-q36
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-AE-q9 q-vSZP-AE-q9 qvSZP-UZH-AE-q9 q-vSZP-UZH-AE-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-AE-q10 q-vSZP-AE-q10 qvSZP-UZH-AE-q10 q-vSZP-UZH-AE-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-AE-q11 q-vSZP-AE-q11 qvSZP-UZH-AE-q11 q-vSZP-UZH-AE-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-AE-q12 q-vSZP-AE-q12 qvSZP-UZH-AE-q12 q-vSZP-UZH-AE-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-AE-q13 q-vSZP-AE-q13 qvSZP-UZH-AE-q13 q-vSZP-UZH-AE-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-AE-q14 q-vSZP-AE-q14 qvSZP-UZH-AE-q14 q-vSZP-UZH-AE-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-AE-q15 q-vSZP-AE-q15 qvSZP-UZH-AE-q15 q-vSZP-UZH-AE-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-AE-q16 q-vSZP-AE-q16 qvSZP-UZH-AE-q16 q-vSZP-UZH-AE-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-AE-q17 q-vSZP-AE-q17 qvSZP-UZH-AE-q17 q-vSZP-UZH-AE-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-AE-q18 q-vSZP-AE-q18 qvSZP-UZH-AE-q18 q-vSZP-UZH-AE-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-AE-q19 q-vSZP-AE-q19 qvSZP-UZH-AE-q19 q-vSZP-UZH-AE-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-AE-q20 q-vSZP-AE-q20 qvSZP-UZH-AE-q20 q-vSZP-UZH-AE-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-AE-q21 q-vSZP-AE-q21 qvSZP-UZH-AE-q21 q-vSZP-UZH-AE-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-AE-q22 q-vSZP-AE-q22 qvSZP-UZH-AE-q22 q-vSZP-UZH-AE-q22 qvSZP-q22 q-vSZP-q22
3