From 92c5e5ec96b38a05e2b446c656b878003a60cb28 Mon Sep 17 00:00:00 2001 From: Dynamics of Condensed Matter <30792324+DCM-Uni-Paderborn@users.noreply.github.com> Date: Fri, 22 May 2026 13:23:37 +0200 Subject: [PATCH] Add q-vSZPs tight-binding basis data (#5265) Co-authored-by: Thomas D. Kuehne --- data/BASIS_TB_AE | 3937 ++++++++++++++---------- data/BASIS_TB_UZH | 7524 ++++++++++++++++++++++++++++----------------- 2 files changed, 7097 insertions(+), 4364 deletions(-) diff --git a/data/BASIS_TB_AE b/data/BASIS_TB_AE index ee58546b1f..fead56d92f 100644 --- a/data/BASIS_TB_AE +++ b/data/BASIS_TB_AE @@ -24,11 +24,16 @@ # 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, @@ -64,11 +69,11 @@ # J. Chem. Theory Comput. 2019, 15, 3, 1652–1671, DOI: 10.1021/acs.jctc.8b01176 # # Limitations: -# - The q-vSZP source basis carries charge/environment coefficients. +# - 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. -# - q-vSZP-gxTB is the g-xTB-adapted basis from basisq_gxtb, -# included here as the static Gaussian contractions provided upstream. +# - 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. @@ -2442,1715 +2447,2451 @@ Rn qvSZP-AE-q26 q-vSZP-AE-q26 qvSZP-UZH-AE-q26 q-vSZP-UZH-AE-q26 qvSZP-q26 q-vSZ 0.04555652620000 0.90269876455000 # -# ---- q-vSZP g-xTB orbital basis for the UZH all-electron protocol ---- -H qvSZP-gxTB-AE-q1 q-vSZP-gxTB-AE-q1 qvSZP-gxTB-UZH-AE-q1 q-vSZP-gxTB-UZH-AE-q1 qvSZP-gxTB-q1 q-vSZP-gxTB-q1 - 1 +# ---- qavg-vSZPs orbital basis for the UZH all-electron protocol ---- +H qavg-vSZPs-AE-q1 qavg-vSZPs-UZH-AE-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-AE-q2 qavg-vSZPs-UZH-AE-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-AE-q3 qavg-vSZPs-UZH-AE-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-AE-q4 qavg-vSZPs-UZH-AE-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-AE-q5 qavg-vSZPs-UZH-AE-q5 qavg-vSZPs-q5 + 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-AE-q6 qavg-vSZPs-UZH-AE-q6 qavg-vSZPs-q6 + 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-AE-q7 qavg-vSZPs-UZH-AE-q7 qavg-vSZPs-q7 + 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-AE-q8 qavg-vSZPs-UZH-AE-q8 qavg-vSZPs-q8 + 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-AE-q9 qavg-vSZPs-UZH-AE-q9 qavg-vSZPs-q9 + 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-AE-q10 qavg-vSZPs-UZH-AE-q10 qavg-vSZPs-q10 + 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-AE-q11 qavg-vSZPs-UZH-AE-q11 qavg-vSZPs-q11 + 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-AE-q12 qavg-vSZPs-UZH-AE-q12 qavg-vSZPs-q12 + 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-AE-q13 qavg-vSZPs-UZH-AE-q13 qavg-vSZPs-q13 + 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-AE-q14 qavg-vSZPs-UZH-AE-q14 qavg-vSZPs-q14 + 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-AE-q15 qavg-vSZPs-UZH-AE-q15 qavg-vSZPs-q15 + 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-AE-q16 qavg-vSZPs-UZH-AE-q16 qavg-vSZPs-q16 + 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-AE-q17 qavg-vSZPs-UZH-AE-q17 qavg-vSZPs-q17 + 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-AE-q18 qavg-vSZPs-UZH-AE-q18 qavg-vSZPs-q18 + 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-AE-q19 qavg-vSZPs-UZH-AE-q19 qavg-vSZPs-q19 + 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-AE-q20 qavg-vSZPs-UZH-AE-q20 qavg-vSZPs-q20 + 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-AE-q21 qavg-vSZPs-UZH-AE-q21 qavg-vSZPs-q21 + 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-AE-q22 qavg-vSZPs-UZH-AE-q22 qavg-vSZPs-q22 + 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-AE-q23 qavg-vSZPs-UZH-AE-q23 qavg-vSZPs-q23 + 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-AE-q24 qavg-vSZPs-UZH-AE-q24 qavg-vSZPs-q24 + 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-AE-q25 qavg-vSZPs-UZH-AE-q25 qavg-vSZPs-q25 + 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-AE-q26 qavg-vSZPs-UZH-AE-q26 qavg-vSZPs-q26 + 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-AE-q27 qavg-vSZPs-UZH-AE-q27 qavg-vSZPs-q27 + 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-AE-q28 qavg-vSZPs-UZH-AE-q28 qavg-vSZPs-q28 + 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-AE-q29 qavg-vSZPs-UZH-AE-q29 qavg-vSZPs-q29 + 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-AE-q30 qavg-vSZPs-UZH-AE-q30 qavg-vSZPs-q30 + 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-AE-q31 qavg-vSZPs-UZH-AE-q31 qavg-vSZPs-q31 + 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-AE-q32 qavg-vSZPs-UZH-AE-q32 qavg-vSZPs-q32 + 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-AE-q33 qavg-vSZPs-UZH-AE-q33 qavg-vSZPs-q33 + 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-AE-q34 qavg-vSZPs-UZH-AE-q34 qavg-vSZPs-q34 + 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-AE-q35 qavg-vSZPs-UZH-AE-q35 qavg-vSZPs-q35 + 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-AE-q36 qavg-vSZPs-UZH-AE-q36 qavg-vSZPs-q36 + 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-AE-q9 qavg-vSZPs-UZH-AE-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-AE-q10 qavg-vSZPs-UZH-AE-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-AE-q11 qavg-vSZPs-UZH-AE-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-AE-q12 qavg-vSZPs-UZH-AE-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-AE-q13 qavg-vSZPs-UZH-AE-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-AE-q14 qavg-vSZPs-UZH-AE-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-AE-q15 qavg-vSZPs-UZH-AE-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-AE-q16 qavg-vSZPs-UZH-AE-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-AE-q17 qavg-vSZPs-UZH-AE-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-AE-q18 qavg-vSZPs-UZH-AE-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-AE-q19 qavg-vSZPs-UZH-AE-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-AE-q20 qavg-vSZPs-UZH-AE-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-AE-q21 qavg-vSZPs-UZH-AE-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-AE-q22 qavg-vSZPs-UZH-AE-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-AE-q23 qavg-vSZPs-UZH-AE-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-AE-q24 qavg-vSZPs-UZH-AE-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-AE-q25 qavg-vSZPs-UZH-AE-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-AE-q26 qavg-vSZPs-UZH-AE-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-AE-q9 qavg-vSZPs-UZH-AE-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-AE-q10 qavg-vSZPs-UZH-AE-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-AE-q11 qavg-vSZPs-UZH-AE-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-AE-q12 qavg-vSZPs-UZH-AE-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-AE-q13 qavg-vSZPs-UZH-AE-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-AE-q14 qavg-vSZPs-UZH-AE-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-AE-q15 qavg-vSZPs-UZH-AE-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-AE-q16 qavg-vSZPs-UZH-AE-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-AE-q17 qavg-vSZPs-UZH-AE-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-AE-q18 qavg-vSZPs-UZH-AE-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-AE-q19 qavg-vSZPs-UZH-AE-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-AE-q20 qavg-vSZPs-UZH-AE-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-AE-q21 qavg-vSZPs-UZH-AE-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-AE-q22 qavg-vSZPs-UZH-AE-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-AE-q23 qavg-vSZPs-UZH-AE-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-AE-q24 qavg-vSZPs-UZH-AE-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-AE-q25 qavg-vSZPs-UZH-AE-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-AE-q26 qavg-vSZPs-UZH-AE-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 the UZH all-electron protocol ---- +H qvSZPs-AE-q1 q-vSZPs-AE-q1 qvSZPs-UZH-AE-q1 q-vSZPs-UZH-AE-q1 qvSZPs-q1 q-vSZPs-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 + 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 qvSZP-gxTB-AE-q2 q-vSZP-gxTB-AE-q2 qvSZP-gxTB-UZH-AE-q2 q-vSZP-gxTB-UZH-AE-q2 qvSZP-gxTB-q2 q-vSZP-gxTB-q2 - 1 +He qvSZPs-AE-q2 q-vSZPs-AE-q2 qvSZPs-UZH-AE-q2 q-vSZPs-UZH-AE-q2 qvSZPs-q2 q-vSZPs-q2 + 2 1 0 0 8 1 - 372.14667332630000 0.00244735200000 - 57.48171807730000 0.01845033940300 - 13.20696520190000 0.09091957761300 - 3.85611127510000 0.29322895164200 - 1.20821563870000 0.60185998578600 - 0.45737864320000 0.63321824399100 - 0.23893751570000 0.02734856610400 - 0.18680217670000 0.37610540635400 + 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 qvSZP-gxTB-AE-q3 q-vSZP-gxTB-AE-q3 qvSZP-gxTB-UZH-AE-q3 q-vSZP-gxTB-UZH-AE-q3 qvSZP-gxTB-q3 q-vSZP-gxTB-q3 - 2 +Li qvSZPs-AE-q3 q-vSZPs-AE-q3 qvSZPs-UZH-AE-q3 q-vSZPs-UZH-AE-q3 qvSZPs-q3 q-vSZPs-q3 + 3 1 0 0 5 1 - 3.49105976710000 0.00916016270000 - 0.57270387340000 -0.16927289790300 - 0.14196653720000 0.00779097250000 - 0.07233625620000 0.40867456720800 - 0.03048098740000 0.89676483891800 - 2 1 1 5 1 - 4.73793716060000 0.00212343030000 - 1.50091298870000 0.03580000790200 - 0.44719726920000 0.09845158640500 - 0.15213930850000 0.37652692791900 - 0.05778209030000 0.92046108454600 -# -Be qvSZP-gxTB-AE-q4 q-vSZP-gxTB-AE-q4 qvSZP-gxTB-UZH-AE-q4 q-vSZP-gxTB-UZH-AE-q4 qvSZP-gxTB-q4 q-vSZP-gxTB-q4 - 2 - 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 + 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 - 2.75116439180000 0.04882420922200 - 0.65363350640000 0.20752094553900 - 0.21200073350000 0.49730823421000 - 0.05904156280000 0.84097311130800 + 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 # -B qvSZP-gxTB-AE-q5 q-vSZP-gxTB-AE-q5 qvSZP-gxTB-UZH-AE-q5 q-vSZP-gxTB-UZH-AE-q5 qvSZP-gxTB-q5 q-vSZP-gxTB-q5 - 2 +Be qvSZPs-AE-q4 q-vSZPs-AE-q4 qvSZPs-UZH-AE-q4 q-vSZPs-UZH-AE-q4 qvSZPs-q4 q-vSZPs-q4 + 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 -# -C qvSZP-gxTB-AE-q6 q-vSZP-gxTB-AE-q6 qvSZP-gxTB-UZH-AE-q6 q-vSZP-gxTB-UZH-AE-q6 qvSZP-gxTB-q6 q-vSZP-gxTB-q6 - 2 - 1 0 0 6 1 - 2.20862762910000 -0.62787306407300 - 1.91795894900000 0.53397590856200 - 0.49715303680000 0.38462390114500 - 0.19218246730000 0.39398205644600 - 0.15053118320000 0.03123045870400 - 0.07818867730000 0.12850057121500 - 2 1 1 6 1 - 24.59733563570000 0.00769554340100 - 6.48816086650000 0.06508447540800 - 2.22635867440000 0.21845966152700 - 0.77689700310000 0.55732926637000 - 0.28342472140000 0.53543000056700 - 0.09862825730000 0.59218153407400 -# -N qvSZP-gxTB-AE-q7 q-vSZP-gxTB-AE-q7 qvSZP-gxTB-UZH-AE-q7 q-vSZP-gxTB-UZH-AE-q7 qvSZP-gxTB-q7 q-vSZP-gxTB-q7 - 2 - 1 0 0 6 1 - 2.69507309610000 -0.62959871797300 - 2.24947021280000 0.59518770766900 - 0.61185169580000 0.39775296864600 - 0.30372666560000 0.25696236883000 - 0.17162827040000 0.13717391521600 - 0.07154913430000 0.07939320430900 - 2 1 1 6 1 - 27.54764017200000 0.01651254080200 - 7.12656627820000 0.11433192091200 - 2.35805520400000 0.34488164593700 - 0.84504726230000 0.65266104997000 - 0.30106305790000 0.61618962546600 - 0.09457452580000 0.24911061292700 -# -O qvSZP-gxTB-AE-q8 q-vSZP-gxTB-AE-q8 qvSZP-gxTB-UZH-AE-q8 q-vSZP-gxTB-UZH-AE-q8 qvSZP-gxTB-q8 q-vSZP-gxTB-q8 - 2 - 1 0 0 6 1 - 3.48359494310000 -0.61204972225000 - 2.85986576440000 0.60276991735000 - 0.74068102900000 0.43912965893600 - 0.34492691920000 0.21500479751800 - 0.26197853290000 0.12813692721100 - 0.09461635040000 0.08113305000700 - 2 1 1 6 1 - 37.64147132550000 0.01767558730100 - 9.71308856170000 0.11679928801000 - 3.13717714760000 0.34978750542900 - 1.12138051620000 0.61299203705100 - 0.39807792650000 0.64385953925400 - 0.12304777100000 0.27088716692300 -# -F qvSZP-gxTB-AE-q9 q-vSZP-gxTB-AE-q9 qvSZP-gxTB-UZH-AE-q9 q-vSZP-gxTB-UZH-AE-q9 qvSZP-gxTB-q9 q-vSZP-gxTB-q9 - 2 - 1 0 0 6 1 - 6.81883879310000 -0.48315746843700 - 5.19340680720000 0.30501621002300 - 1.34431602670000 0.54731439004200 - 0.67895380850000 0.34205749842600 - 0.42941765000000 0.48053296673700 - 0.17402707210000 0.16141767691200 - 2 1 1 6 1 - 54.42579880650000 0.01715307020200 - 15.06362004760000 0.10027065371100 - 4.81700025900000 0.30302508503300 - 1.72486522350000 0.57797771666200 - 0.58688197380000 0.67608614827300 - 0.19195280540000 0.32661390843500 -# -Ne qvSZP-gxTB-AE-q10 q-vSZP-gxTB-AE-q10 qvSZP-gxTB-UZH-AE-q10 q-vSZP-gxTB-UZH-AE-q10 qvSZP-gxTB-q10 q-vSZP-gxTB-q10 - 2 - 1 0 0 6 1 - 8.89231604900000 -0.44570544584300 - 7.66275939780000 0.28759531012800 - 1.78423465970000 0.50369228904800 - 0.69917675190000 0.66072196816300 - 0.30831261390000 0.15475771241500 - 0.21297644270000 0.06652971010600 - 2 1 1 6 1 - 73.49440411840000 0.01419131070200 - 18.91021681180000 0.10199384191500 - 6.18706697670000 0.30626045544600 - 2.22099039310000 0.58399566358800 - 0.75488343050000 0.67355267590100 - 0.24488509680000 0.31761022344800 -# -Na qvSZP-gxTB-AE-q11 q-vSZP-gxTB-AE-q11 qvSZP-gxTB-UZH-AE-q11 q-vSZP-gxTB-UZH-AE-q11 qvSZP-gxTB-q11 q-vSZP-gxTB-q11 - 2 - 1 0 0 4 1 - 2.12619692770000 0.01707816120200 - 0.54052076060000 -0.23481909772500 - 0.07311073330000 0.36596836823900 - 0.02678226920000 0.90035297589500 + 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 - 0.43034617380000 -0.09879025361000 - 0.25563680920000 0.08316574400900 - 0.08609678440000 0.25972194462700 - 0.02638820770000 0.95701016519900 -# -Mg qvSZP-gxTB-AE-q12 q-vSZP-gxTB-AE-q12 qvSZP-gxTB-UZH-AE-q12 q-vSZP-gxTB-UZH-AE-q12 qvSZP-gxTB-q12 q-vSZP-gxTB-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 + 2.765507512100 0.053812959774 + 0.656515983000 0.227558513557 + 0.214291231600 0.527995660647 + 0.060518154000 0.816420155683 3 2 2 2 1 - 0.47719841140000 0.02550754263400 - 0.11720956130000 0.99967462970100 + 0.460161450400 0.275646854871 + 0.090867588400 0.961258972077 # -Al qvSZP-gxTB-AE-q13 q-vSZP-gxTB-AE-q13 qvSZP-gxTB-UZH-AE-q13 q-vSZP-gxTB-UZH-AE-q13 qvSZP-gxTB-q13 q-vSZP-gxTB-q13 +B qvSZPs-AE-q5 q-vSZPs-AE-q5 qvSZPs-UZH-AE-q5 q-vSZPs-UZH-AE-q5 qvSZPs-q5 q-vSZPs-q5 3 - 1 0 0 5 1 - 3.19613161720000 0.04172377380300 - 1.04702446690000 -0.35886484903000 - 0.37709379880000 0.10654640720900 - 0.16320891750000 0.69543316055800 - 0.06407320910000 0.61196056175100 - 2 1 1 4 1 - 0.94494874910000 -0.12337469591200 - 0.39839497380000 0.26912202812500 - 0.15273501440000 0.55315754865200 - 0.05923548250000 0.77869682467300 - 3 2 2 2 1 - 0.59706839980000 0.24589220760700 - 0.17244266640000 0.96929717952700 -# -Si qvSZP-gxTB-AE-q14 q-vSZP-gxTB-AE-q14 qvSZP-gxTB-UZH-AE-q14 q-vSZP-gxTB-UZH-AE-q14 qvSZP-gxTB-q14 q-vSZP-gxTB-q14 - 3 - 1 0 0 5 1 - 4.48098946230000 0.04143457940300 - 1.31183319040000 -0.39637510303300 - 0.30492985020000 0.46068216463800 - 0.20107489010000 0.40865999223400 - 0.07695328860000 0.67966087665600 - 2 1 1 4 1 - 1.20369154050000 -0.10318737810800 - 0.48845969950000 0.34158063382700 - 0.18378010980000 0.73791072915900 - 0.06504776550000 0.57285494794600 - 3 2 2 2 1 - 1.06253033760000 0.17800661471500 - 0.28855975530000 0.98402929078200 -# -P qvSZP-gxTB-AE-q15 q-vSZP-gxTB-AE-q15 qvSZP-gxTB-UZH-AE-q15 q-vSZP-gxTB-UZH-AE-q15 qvSZP-gxTB-q15 q-vSZP-gxTB-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 + 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 - 1.17074619120000 -0.18841687353900 - 0.77359846060000 0.37425504889500 - 0.33107628160000 0.62742979122900 - 0.16088530260000 0.55232882099100 - 0.06713919370000 0.35453768590000 + 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 - 1.60347414740000 0.23485017606500 - 0.36289878910000 0.97203158117500 + 0.691389992300 0.362707867328 + 0.162923545500 0.931902893535 # -S qvSZP-gxTB-AE-q16 q-vSZP-gxTB-AE-q16 qvSZP-gxTB-UZH-AE-q16 q-vSZP-gxTB-UZH-AE-q16 qvSZP-gxTB-q16 q-vSZP-gxTB-q16 +C qvSZPs-AE-q6 q-vSZPs-AE-q6 qvSZPs-UZH-AE-q6 q-vSZPs-UZH-AE-q6 qvSZPs-q6 q-vSZPs-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-gxTB-AE-q17 q-vSZP-gxTB-AE-q17 qvSZP-gxTB-UZH-AE-q17 q-vSZP-gxTB-UZH-AE-q17 qvSZP-gxTB-q17 q-vSZP-gxTB-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-gxTB-AE-q18 q-vSZP-gxTB-AE-q18 qvSZP-gxTB-UZH-AE-q18 q-vSZP-gxTB-UZH-AE-q18 qvSZP-gxTB-q18 q-vSZP-gxTB-q18 - 3 - 1 0 0 5 1 - 16.93110397440000 0.00915466120100 - 2.29301145510000 -0.60199413385000 - 1.77750617240000 0.44195912633600 - 0.47352545510000 0.62069292375100 - 0.17286441990000 0.23860360442000 - 2 1 1 5 1 - 3.24155470190000 -0.08164541540900 - 1.12049524620000 0.49806432045700 - 0.44044864620000 0.75567300658600 - 0.23494392900000 0.26548663863000 - 0.12549546830000 0.32208866893700 - 3 2 2 2 1 - 1.76705741300000 0.31513630681000 - 0.37227393470000 0.94904642043000 -# -K qvSZP-gxTB-AE-q19 q-vSZP-gxTB-AE-q19 qvSZP-gxTB-UZH-AE-q19 q-vSZP-gxTB-UZH-AE-q19 qvSZP-gxTB-q19 q-vSZP-gxTB-q19 - 2 - 1 0 0 4 1 - 0.90962917750000 0.05623183030300 - 0.30751535360000 -0.34673970631600 - 0.04529323890000 0.41945118131900 - 0.02023912050000 0.83706048993800 - 2 1 1 3 1 - 0.20975554950000 -0.05090167130200 - 0.08171958610000 0.23932878241100 - 0.02195222930000 0.96960340024600 -# -Ca qvSZP-gxTB-AE-q20 q-vSZP-gxTB-AE-q20 qvSZP-gxTB-UZH-AE-q20 q-vSZP-gxTB-UZH-AE-q20 qvSZP-gxTB-q20 q-vSZP-gxTB-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 + 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 - 1.57888826210000 0.25023711405200 - 0.47573619090000 0.59006302410800 - 0.12664914320000 0.76759821152200 + 2.719406803000 0.092714297910 + 0.718581538000 0.434577927946 + 0.171745376400 0.895849364294 # -Sc qvSZP-gxTB-AE-q21 q-vSZP-gxTB-AE-q21 qvSZP-gxTB-UZH-AE-q21 q-vSZP-gxTB-UZH-AE-q21 qvSZP-gxTB-q21 q-vSZP-gxTB-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-gxTB-AE-q22 q-vSZP-gxTB-AE-q22 qvSZP-gxTB-UZH-AE-q22 q-vSZP-gxTB-UZH-AE-q22 qvSZP-gxTB-q22 q-vSZP-gxTB-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-gxTB-AE-q23 q-vSZP-gxTB-AE-q23 qvSZP-gxTB-UZH-AE-q23 q-vSZP-gxTB-UZH-AE-q23 qvSZP-gxTB-q23 q-vSZP-gxTB-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-gxTB-AE-q24 q-vSZP-gxTB-AE-q24 qvSZP-gxTB-UZH-AE-q24 q-vSZP-gxTB-UZH-AE-q24 qvSZP-gxTB-q24 q-vSZP-gxTB-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-gxTB-AE-q25 q-vSZP-gxTB-AE-q25 qvSZP-gxTB-UZH-AE-q25 q-vSZP-gxTB-UZH-AE-q25 qvSZP-gxTB-q25 q-vSZP-gxTB-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-gxTB-AE-q26 q-vSZP-gxTB-AE-q26 qvSZP-gxTB-UZH-AE-q26 q-vSZP-gxTB-UZH-AE-q26 qvSZP-gxTB-q26 q-vSZP-gxTB-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-gxTB-AE-q27 q-vSZP-gxTB-AE-q27 qvSZP-gxTB-UZH-AE-q27 q-vSZP-gxTB-UZH-AE-q27 qvSZP-gxTB-q27 q-vSZP-gxTB-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-gxTB-AE-q28 q-vSZP-gxTB-AE-q28 qvSZP-gxTB-UZH-AE-q28 q-vSZP-gxTB-UZH-AE-q28 qvSZP-gxTB-q28 q-vSZP-gxTB-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-gxTB-AE-q29 q-vSZP-gxTB-AE-q29 qvSZP-gxTB-UZH-AE-q29 q-vSZP-gxTB-UZH-AE-q29 qvSZP-gxTB-q29 q-vSZP-gxTB-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-gxTB-AE-q30 q-vSZP-gxTB-AE-q30 qvSZP-gxTB-UZH-AE-q30 q-vSZP-gxTB-UZH-AE-q30 qvSZP-gxTB-q30 q-vSZP-gxTB-q30 - 2 - 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 -# -Ga qvSZP-gxTB-AE-q31 q-vSZP-gxTB-AE-q31 qvSZP-gxTB-UZH-AE-q31 q-vSZP-gxTB-UZH-AE-q31 qvSZP-gxTB-q31 q-vSZP-gxTB-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-gxTB-AE-q32 q-vSZP-gxTB-AE-q32 qvSZP-gxTB-UZH-AE-q32 q-vSZP-gxTB-UZH-AE-q32 qvSZP-gxTB-q32 q-vSZP-gxTB-q32 +N qvSZPs-AE-q7 q-vSZPs-AE-q7 qvSZPs-UZH-AE-q7 q-vSZPs-UZH-AE-q7 qvSZPs-q7 q-vSZPs-q7 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-gxTB-AE-q33 q-vSZP-gxTB-AE-q33 qvSZP-gxTB-UZH-AE-q33 q-vSZP-gxTB-UZH-AE-q33 qvSZP-gxTB-q33 q-vSZP-gxTB-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-gxTB-AE-q34 q-vSZP-gxTB-AE-q34 qvSZP-gxTB-UZH-AE-q34 q-vSZP-gxTB-UZH-AE-q34 qvSZP-gxTB-q34 q-vSZP-gxTB-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-gxTB-AE-q35 q-vSZP-gxTB-AE-q35 qvSZP-gxTB-UZH-AE-q35 q-vSZP-gxTB-UZH-AE-q35 qvSZP-gxTB-q35 q-vSZP-gxTB-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-gxTB-AE-q36 q-vSZP-gxTB-AE-q36 qvSZP-gxTB-UZH-AE-q36 q-vSZP-gxTB-UZH-AE-q36 qvSZP-gxTB-q36 q-vSZP-gxTB-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-gxTB-AE-q9 q-vSZP-gxTB-AE-q9 qvSZP-gxTB-UZH-AE-q9 q-vSZP-gxTB-UZH-AE-q9 qvSZP-gxTB-q9 q-vSZP-gxTB-q9 - 2 - 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 -# -Sr qvSZP-gxTB-AE-q10 q-vSZP-gxTB-AE-q10 qvSZP-gxTB-UZH-AE-q10 q-vSZP-gxTB-UZH-AE-q10 qvSZP-gxTB-q10 q-vSZP-gxTB-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 + 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 - 0.80769585700000 0.17459541116100 - 0.27508380600000 0.46328451439200 - 0.08701091860000 0.86884054988600 + 1.944851650900 0.220675070107 + 0.650462622800 0.655940629721 + 0.184031394500 0.721834055524 # -Y qvSZP-gxTB-AE-q11 q-vSZP-gxTB-AE-q11 qvSZP-gxTB-UZH-AE-q11 q-vSZP-gxTB-UZH-AE-q11 qvSZP-gxTB-q11 q-vSZP-gxTB-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-gxTB-AE-q12 q-vSZP-gxTB-AE-q12 qvSZP-gxTB-UZH-AE-q12 q-vSZP-gxTB-UZH-AE-q12 qvSZP-gxTB-q12 q-vSZP-gxTB-q12 - 3 - 1 0 0 5 1 - 0.50978798630000 0.11893094150600 - 0.34071631260000 -0.54695198673000 - 0.32247151620000 0.05671300930300 - 0.15647674090000 0.27752734611500 - 0.04848229880000 0.77875616344200 - 2 1 1 3 1 - 0.32159974080000 -0.14834285831400 - 0.13670384850000 0.21627570642000 - 0.05888689840000 0.96499700269000 - 3 2 2 6 1 - 9.94456667260000 -0.01218753910100 - 2.28206493810000 0.06870873570600 - 0.93519626650000 0.43976349433900 - 0.37798626490000 0.67628300265900 - 0.15569267000000 0.46881489934100 - 0.06333566170000 0.35297667493100 -# -Nb qvSZP-gxTB-AE-q13 q-vSZP-gxTB-AE-q13 qvSZP-gxTB-UZH-AE-q13 q-vSZP-gxTB-UZH-AE-q13 qvSZP-gxTB-q13 q-vSZP-gxTB-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-gxTB-AE-q14 q-vSZP-gxTB-AE-q14 qvSZP-gxTB-UZH-AE-q14 q-vSZP-gxTB-UZH-AE-q14 qvSZP-gxTB-q14 q-vSZP-gxTB-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-gxTB-AE-q15 q-vSZP-gxTB-AE-q15 qvSZP-gxTB-UZH-AE-q15 q-vSZP-gxTB-UZH-AE-q15 qvSZP-gxTB-q15 q-vSZP-gxTB-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-gxTB-AE-q16 q-vSZP-gxTB-AE-q16 qvSZP-gxTB-UZH-AE-q16 q-vSZP-gxTB-UZH-AE-q16 qvSZP-gxTB-q16 q-vSZP-gxTB-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-gxTB-AE-q17 q-vSZP-gxTB-AE-q17 qvSZP-gxTB-UZH-AE-q17 q-vSZP-gxTB-UZH-AE-q17 qvSZP-gxTB-q17 q-vSZP-gxTB-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-gxTB-AE-q18 q-vSZP-gxTB-AE-q18 qvSZP-gxTB-UZH-AE-q18 q-vSZP-gxTB-UZH-AE-q18 qvSZP-gxTB-q18 q-vSZP-gxTB-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-gxTB-AE-q19 q-vSZP-gxTB-AE-q19 qvSZP-gxTB-UZH-AE-q19 q-vSZP-gxTB-UZH-AE-q19 qvSZP-gxTB-q19 q-vSZP-gxTB-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-gxTB-AE-q20 q-vSZP-gxTB-AE-q20 qvSZP-gxTB-UZH-AE-q20 q-vSZP-gxTB-UZH-AE-q20 qvSZP-gxTB-q20 q-vSZP-gxTB-q20 - 2 - 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 -# -In qvSZP-gxTB-AE-q21 q-vSZP-gxTB-AE-q21 qvSZP-gxTB-UZH-AE-q21 q-vSZP-gxTB-UZH-AE-q21 qvSZP-gxTB-q21 q-vSZP-gxTB-q21 - 3 - 1 0 0 5 1 - 1.33129621510000 0.37007622394900 - 0.95316690450000 -0.69858983739200 - 0.31933246930000 0.16533505172200 - 0.14377391730000 0.44494351695800 - 0.06123043300000 0.38691784005100 - 2 1 1 4 1 - 1.44278430030000 0.24808283721800 - 1.20932969300000 -0.36256192542600 - 0.19218678270000 0.39525021492800 - 0.06112387380000 0.80670999975800 - 3 2 2 2 1 - 0.10366810140000 0.26898218611700 - 0.08021565660000 0.96314515186000 -# -Sn qvSZP-gxTB-AE-q22 q-vSZP-gxTB-AE-q22 qvSZP-gxTB-UZH-AE-q22 q-vSZP-gxTB-UZH-AE-q22 qvSZP-gxTB-q22 q-vSZP-gxTB-q22 +O qvSZPs-AE-q8 q-vSZPs-AE-q8 qvSZPs-UZH-AE-q8 q-vSZPs-UZH-AE-q8 qvSZPs-q8 q-vSZPs-q8 3 1 0 0 6 1 - 2.27273274620000 0.21727954951700 - 1.20114512350000 -0.63399592494900 - 0.42135171330000 0.12154961760900 - 0.18088634450000 0.55182759674300 - 0.13353725260000 0.36162940602800 - 0.04881792940000 0.31745067512500 - 2 1 1 5 1 - 2.31081810350000 0.12615499450800 - 1.60148288420000 -0.27817392701700 - 0.21808519010000 0.73648206244600 - 0.08056280990000 0.49048283403100 - 0.05932887950000 0.35174556842200 - 3 2 2 2 1 - 0.19299553270000 0.56360947512500 - 0.08905280380000 0.82604137883600 -# -Sb qvSZP-gxTB-AE-q23 q-vSZP-gxTB-AE-q23 qvSZP-gxTB-UZH-AE-q23 q-vSZP-gxTB-UZH-AE-q23 qvSZP-gxTB-q23 q-vSZP-gxTB-q23 - 3 - 1 0 0 6 1 - 1.95064582550000 0.41873337023200 - 1.40101025280000 -0.73539747095600 - 0.33814462260000 0.15365944721200 - 0.22328078390000 0.25375117751900 - 0.14647522070000 0.41971961193200 - 0.05118286200000 0.14031210181100 - 2 1 1 5 1 - 2.06860516250000 0.16983966801800 - 1.38776705280000 -0.39529118734100 - 0.27841283000000 0.60340591806300 - 0.13257258180000 0.57903991466100 - 0.05593475140000 0.33987268153600 - 3 2 2 2 1 - 0.18577226730000 0.96499540006500 - 0.15652799070000 0.26226680661800 -# -Te qvSZP-gxTB-AE-q24 q-vSZP-gxTB-AE-q24 qvSZP-gxTB-UZH-AE-q24 q-vSZP-gxTB-UZH-AE-q24 qvSZP-gxTB-q24 q-vSZP-gxTB-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-gxTB-AE-q25 q-vSZP-gxTB-AE-q25 qvSZP-gxTB-UZH-AE-q25 q-vSZP-gxTB-UZH-AE-q25 qvSZP-gxTB-q25 q-vSZP-gxTB-q25 - 3 - 1 0 0 6 1 - 2.58297860250000 0.33316379351900 - 1.63520480030000 -0.73248616374200 - 0.33397890840000 0.36588772002100 - 0.27197302340000 0.25163796181400 - 0.20802333180000 0.27984283001600 - 0.09959373450000 0.27741378771600 - 2 1 1 5 1 - 0.93714581790000 -0.54361851656500 - 0.66474562290000 0.60819424927300 - 0.21482311350000 0.48773181535800 - 0.18879705120000 0.10441212581200 - 0.08270589850000 0.29290689283500 - 3 2 2 2 1 - 0.24740290370000 0.88846901945500 - 0.12400238100000 0.45893659852800 -# -Xe qvSZP-gxTB-AE-q26 q-vSZP-gxTB-AE-q26 qvSZP-gxTB-UZH-AE-q26 q-vSZP-gxTB-UZH-AE-q26 qvSZP-gxTB-q26 q-vSZP-gxTB-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-gxTB-AE-q9 q-vSZP-gxTB-AE-q9 qvSZP-gxTB-UZH-AE-q9 q-vSZP-gxTB-UZH-AE-q9 qvSZP-gxTB-q9 q-vSZP-gxTB-q9 - 2 - 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 -# -Ba qvSZP-gxTB-AE-q10 q-vSZP-gxTB-AE-q10 qvSZP-gxTB-UZH-AE-q10 q-vSZP-gxTB-UZH-AE-q10 qvSZP-gxTB-q10 q-vSZP-gxTB-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 + 3.496289378600 -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 - 0.34537063330000 -0.02562284263500 - 0.12353248610000 0.83920516680600 - 0.03860381750000 0.54321097001200 + 3.450570634300 0.144809570395 + 0.908818852500 0.785119884532 + 0.276666331400 0.602176847142 # -La qvSZP-gxTB-AE-q11 q-vSZP-gxTB-AE-q11 qvSZP-gxTB-UZH-AE-q11 q-vSZP-gxTB-UZH-AE-q11 qvSZP-gxTB-q11 q-vSZP-gxTB-q11 +F qvSZPs-AE-q9 q-vSZPs-AE-q9 qvSZPs-UZH-AE-q9 q-vSZPs-UZH-AE-q9 qvSZPs-q9 q-vSZPs-q9 + 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-AE-q10 q-vSZPs-AE-q10 qvSZPs-UZH-AE-q10 q-vSZPs-UZH-AE-q10 qvSZPs-q10 q-vSZPs-q10 + 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-AE-q11 q-vSZPs-AE-q11 qvSZPs-UZH-AE-q11 q-vSZPs-UZH-AE-q11 qvSZPs-q11 q-vSZPs-q11 3 1 0 0 4 1 - 0.44849148280000 0.06207841349800 - 0.21721818640000 -0.48655957056300 - 0.08473130620000 0.38879674817400 - 0.03471983380000 0.77989944446700 + 2.204956680100 0.016954649552 + 0.537805889000 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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-AE-q14 q-vSZPs-AE-q14 qvSZPs-UZH-AE-q14 q-vSZPs-UZH-AE-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-AE-q15 q-vSZPs-AE-q15 qvSZPs-UZH-AE-q15 q-vSZPs-UZH-AE-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 - 0.19660012830000 -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-gxTB-AE-q30 q-vSZP-gxTB-AE-q30 qvSZP-gxTB-UZH-AE-q30 q-vSZP-gxTB-UZH-AE-q30 qvSZP-gxTB-q30 q-vSZP-gxTB-q30 - 4 - 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 4 1 - 2.70324627120000 0.10804109583300 - 0.82682940260000 -0.08528435227400 - 0.32417836120000 -0.20215842675200 - 0.03232167870000 0.96963171944900 - 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-gxTB-AE-q13 q-vSZP-gxTB-AE-q13 qvSZP-gxTB-UZH-AE-q13 q-vSZP-gxTB-UZH-AE-q13 qvSZP-gxTB-q13 q-vSZP-gxTB-q13 - 4 - 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 4 1 - 3.61326211710000 0.09503506301900 - 1.08457840070000 -0.07326748713300 - 0.20672848220000 -0.30183150769200 - 0.04409682780000 0.94577901916400 + 0.455917000600 -0.157086417161 + 0.138185608900 0.987584860933 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 + 14.500734890200 -0.015525610748 + 4.337655800800 0.030655473962 + 1.760969921700 0.356559977757 + 0.878780285400 0.625736556037 + 0.387809352600 0.607066587622 + 0.150620138700 0.334077985237 # -Nd qvSZP-gxTB-AE-q14 q-vSZP-gxTB-AE-q14 qvSZP-gxTB-UZH-AE-q14 q-vSZP-gxTB-UZH-AE-q14 qvSZP-gxTB-q14 q-vSZP-gxTB-q14 - 4 - 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 4 1 - 2.65969273260000 0.12433474340500 - 1.23012820560000 -0.12402162489000 - 0.18659178830000 -0.27433563429200 - 0.04224265980000 0.94546256821700 +Ru qvSZPs-AE-q16 q-vSZPs-AE-q16 qvSZPs-UZH-AE-q16 q-vSZPs-UZH-AE-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 - 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 + 14.190859440900 -0.018504597486 + 4.052381274500 0.043691580419 + 1.782065517800 0.426474466778 + 0.842024880300 0.629824559126 + 0.365789762200 0.576077604405 + 0.138879442800 0.295505961502 # -Pm qvSZP-gxTB-AE-q15 q-vSZP-gxTB-AE-q15 qvSZP-gxTB-UZH-AE-q15 q-vSZP-gxTB-UZH-AE-q15 qvSZP-gxTB-q15 q-vSZP-gxTB-q15 - 4 - 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 4 1 - 3.40681051530000 0.09130004030700 - 1.01739932230000 -0.07998342420000 - 0.23543231140000 -0.27026636856700 - 0.04383891710000 0.95510368259900 - 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-gxTB-AE-q16 q-vSZP-gxTB-AE-q16 qvSZP-gxTB-UZH-AE-q16 q-vSZP-gxTB-UZH-AE-q16 qvSZP-gxTB-q16 q-vSZP-gxTB-q16 - 4 - 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 4 1 - 3.90124941390000 0.29997210590100 - 1.06432965400000 -0.45942343678900 - 0.25721842160000 -0.20723035991600 - 0.14384222980000 0.80993976278500 +Rh qvSZPs-AE-q17 q-vSZPs-AE-q17 qvSZPs-UZH-AE-q17 q-vSZPs-UZH-AE-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 - 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 + 16.806748166500 -0.019302050094 + 5.727778879400 0.043737343778 + 1.883033158000 0.509177049049 + 0.849835628800 0.670995619283 + 0.366273456400 0.493517225915 + 0.145430902100 0.211326370740 # -Eu qvSZP-gxTB-AE-q17 q-vSZP-gxTB-AE-q17 qvSZP-gxTB-UZH-AE-q17 q-vSZP-gxTB-UZH-AE-q17 qvSZP-gxTB-q17 q-vSZP-gxTB-q17 - 4 - 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 4 1 - 2.14846604880000 0.08579591973900 - 0.87720740680000 -0.08892199795000 - 0.21943291340000 -0.30559902060300 - 0.05196057820000 0.94410866802700 +Pd qvSZPs-AE-q18 q-vSZPs-AE-q18 qvSZPs-UZH-AE-q18 q-vSZPs-UZH-AE-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 - 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 + 18.256062944200 -0.015699956196 + 3.781904163200 0.086175979604 + 1.908218886000 0.503069477228 + 0.883452311100 0.647101566082 + 0.374322129500 0.526611517614 + 0.135846028600 0.207817674145 # -Gd qvSZP-gxTB-AE-q18 q-vSZP-gxTB-AE-q18 qvSZP-gxTB-UZH-AE-q18 q-vSZP-gxTB-UZH-AE-q18 qvSZP-gxTB-q18 q-vSZP-gxTB-q18 - 4 - 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 4 1 - 2.83305206280000 0.07383040008200 - 1.08608438530000 -0.08113882449600 - 0.19514186530000 -0.21748551697700 - 0.03565331560000 0.96987917447900 +Ag qvSZPs-AE-q19 q-vSZPs-AE-q19 qvSZPs-UZH-AE-q19 q-vSZPs-UZH-AE-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 - 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 + 17.653994183200 -0.019353538357 + 4.527478483900 0.047526409914 + 2.332240770200 0.446964576947 + 1.088964817400 0.676523302512 + 0.448555338900 0.545216651445 + 0.168643007000 0.206505137982 # -Tb qvSZP-gxTB-AE-q19 q-vSZP-gxTB-AE-q19 qvSZP-gxTB-UZH-AE-q19 q-vSZP-gxTB-UZH-AE-q19 qvSZP-gxTB-q19 q-vSZP-gxTB-q19 - 4 - 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 +Cd qvSZPs-AE-q20 q-vSZPs-AE-q20 qvSZPs-UZH-AE-q20 q-vSZPs-UZH-AE-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-AE-q21 q-vSZPs-AE-q21 qvSZPs-UZH-AE-q21 q-vSZPs-UZH-AE-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 - 3.47316332410000 0.08299466075600 - 1.09803713620000 -0.08653826202200 - 0.22331087240000 -0.30694267815700 - 0.05614495340000 0.94414469644100 - 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 + 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 # -Dy qvSZP-gxTB-AE-q20 q-vSZP-gxTB-AE-q20 qvSZP-gxTB-UZH-AE-q20 q-vSZP-gxTB-UZH-AE-q20 qvSZP-gxTB-q20 q-vSZP-gxTB-q20 - 4 - 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 4 1 - 4.04580139750000 0.07061906103100 - 0.92226517410000 -0.09838826303700 - 0.18734893410000 -0.26790920170300 - 0.05095510570000 0.95580194473500 - 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 +Sn qvSZPs-AE-q22 q-vSZPs-AE-q22 qvSZPs-UZH-AE-q22 q-vSZPs-UZH-AE-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 # -Ho qvSZP-gxTB-AE-q21 q-vSZP-gxTB-AE-q21 qvSZP-gxTB-UZH-AE-q21 q-vSZP-gxTB-UZH-AE-q21 qvSZP-gxTB-q21 q-vSZP-gxTB-q21 - 4 - 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 4 1 - 3.74190416410000 0.09282668910300 - 1.01830658180000 -0.13750966454000 - 0.18263120990000 -0.29375055783500 - 0.06261300220000 0.94137394680300 - 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 +Sb qvSZPs-AE-q23 q-vSZPs-AE-q23 qvSZPs-UZH-AE-q23 q-vSZPs-UZH-AE-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 # -Er qvSZP-gxTB-AE-q22 q-vSZP-gxTB-AE-q22 qvSZP-gxTB-UZH-AE-q22 q-vSZP-gxTB-UZH-AE-q22 qvSZP-gxTB-q22 q-vSZP-gxTB-q22 - 4 - 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 4 1 - 2.55409885960000 0.13094970152600 - 1.10214631580000 -0.18278135867100 - 0.21118505820000 -0.24388206672300 - 0.05717941370000 0.94337939776300 - 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 +Te qvSZPs-AE-q24 q-vSZPs-AE-q24 qvSZPs-UZH-AE-q24 q-vSZPs-UZH-AE-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 # -Tm qvSZP-gxTB-AE-q23 q-vSZP-gxTB-AE-q23 qvSZP-gxTB-UZH-AE-q23 q-vSZP-gxTB-UZH-AE-q23 qvSZP-gxTB-q23 q-vSZP-gxTB-q23 - 4 - 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 4 1 - 3.42481174230000 0.07683540270600 - 1.06807240400000 -0.07772233506600 - 0.29865939430000 -0.28671659749900 - 0.07146622660000 0.95176107939000 - 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 +I qvSZPs-AE-q25 q-vSZPs-AE-q25 qvSZPs-UZH-AE-q25 q-vSZPs-UZH-AE-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 # -Yb qvSZP-gxTB-AE-q24 q-vSZP-gxTB-AE-q24 qvSZP-gxTB-UZH-AE-q24 q-vSZP-gxTB-UZH-AE-q24 qvSZP-gxTB-q24 q-vSZP-gxTB-q24 - 4 - 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 4 1 - 3.22044353250000 0.06083291619200 - 0.96201254880000 -0.07911314875200 - 0.21767734440000 -0.27877056313400 - 0.05567192030000 0.95515833197000 - 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 +Xe qvSZPs-AE-q26 q-vSZPs-AE-q26 qvSZPs-UZH-AE-q26 q-vSZPs-UZH-AE-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 # -Lu qvSZP-gxTB-AE-q25 q-vSZP-gxTB-AE-q25 qvSZP-gxTB-UZH-AE-q25 q-vSZP-gxTB-UZH-AE-q25 qvSZP-gxTB-q25 q-vSZP-gxTB-q25 - 4 - 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 4 1 - 3.22824519820000 0.06299199016100 - 1.29626693930000 -0.06966880005100 - 0.22607111550000 -0.25602928494700 - 0.04997983050000 0.96209525137800 - 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-gxTB-AE-q12 q-vSZP-gxTB-AE-q12 qvSZP-gxTB-UZH-AE-q12 q-vSZP-gxTB-UZH-AE-q12 qvSZP-gxTB-q12 q-vSZP-gxTB-q12 +Cs qvSZPs-AE-q9 q-vSZPs-AE-q9 qvSZPs-UZH-AE-q9 q-vSZPs-UZH-AE-q9 qvSZPs-q9 q-vSZPs-q9 3 1 0 0 4 1 - 0.65567535200000 0.21071715289300 - 0.46559284030000 -0.55345483104800 - 0.11194228380000 0.57105533785500 - 0.03516645880000 0.56849083772200 + 0.345891827600 0.545862936625 + 0.290627997900 -0.707110546857 + 0.022917173200 0.379778801580 + 0.017246394300 0.240408799366 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 + 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 # -Ta qvSZP-gxTB-AE-q13 q-vSZP-gxTB-AE-q13 qvSZP-gxTB-UZH-AE-q13 q-vSZP-gxTB-UZH-AE-q13 qvSZP-gxTB-q13 q-vSZP-gxTB-q13 +Ba qvSZPs-AE-q10 q-vSZPs-AE-q10 qvSZPs-UZH-AE-q10 q-vSZPs-UZH-AE-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-AE-q11 q-vSZPs-AE-q11 qvSZPs-UZH-AE-q11 q-vSZPs-UZH-AE-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-AE-q12 q-vSZPs-AE-q12 qvSZPs-UZH-AE-q12 q-vSZPs-UZH-AE-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-AE-q13 q-vSZPs-AE-q13 qvSZPs-UZH-AE-q13 q-vSZPs-UZH-AE-q13 qvSZPs-q13 q-vSZPs-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 + 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 - 0.37414850440000 -0.22340185610300 - 0.15390673610000 0.40557317065400 - 0.06394804930000 0.88634192834100 + 0.385421004700 -0.231160665210 + 0.147878181600 0.396613227283 + 0.079503340000 0.888404578333 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 + 6.039633595500 -0.021927033387 + 1.079086716800 0.386990197425 + 0.446354045900 0.647655183044 + 0.183685624800 0.498114945228 + 0.072921444300 0.426827901526 # -W qvSZP-gxTB-AE-q14 q-vSZP-gxTB-AE-q14 qvSZP-gxTB-UZH-AE-q14 q-vSZP-gxTB-UZH-AE-q14 qvSZP-gxTB-q14 q-vSZP-gxTB-q14 +W qvSZPs-AE-q14 q-vSZPs-AE-q14 qvSZPs-UZH-AE-q14 q-vSZPs-UZH-AE-q14 qvSZPs-q14 q-vSZPs-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 + 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 - 0.45369635530000 -0.19191770247600 - 0.14873487780000 0.38860804062200 - 0.06405121780000 0.90119442199800 + 0.440984597200 -0.212382815893 + 0.155086970500 0.377450403073 + 0.067186510500 0.901346067131 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 + 7.448901166200 -0.017377103047 + 1.105060746800 0.483399369378 + 0.452604253000 0.701456348759 + 0.188315344400 0.429749914087 + 0.085878138100 0.298826183763 # -Re qvSZP-gxTB-AE-q15 q-vSZP-gxTB-AE-q15 qvSZP-gxTB-UZH-AE-q15 q-vSZP-gxTB-UZH-AE-q15 qvSZP-gxTB-q15 q-vSZP-gxTB-q15 +Re qvSZPs-AE-q15 q-vSZPs-AE-q15 qvSZPs-UZH-AE-q15 q-vSZPs-UZH-AE-q15 qvSZPs-q15 q-vSZPs-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 + 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 - 0.40994598520000 -0.27450066235400 - 0.22605275390000 0.29141752669600 - 0.08984412260000 0.91636521731300 + 0.434510505800 -0.233039121082 + 0.204220871200 0.190727203065 + 0.119393547800 0.953580569253 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 + 7.059222535600 -0.023458186555 + 1.551407572600 0.043856626327 + 1.113755109700 0.521078647938 + 0.445844601800 0.726204552332 + 0.159895887200 0.445679594155 # -Os qvSZP-gxTB-AE-q16 q-vSZP-gxTB-AE-q16 qvSZP-gxTB-UZH-AE-q16 q-vSZP-gxTB-UZH-AE-q16 qvSZP-gxTB-q16 q-vSZP-gxTB-q16 +Os qvSZPs-AE-q16 q-vSZPs-AE-q16 qvSZPs-UZH-AE-q16 q-vSZPs-UZH-AE-q16 qvSZPs-q16 q-vSZPs-q16 3 1 0 0 5 1 - 1.00310843760000 0.20325607403500 - 0.66276656110000 -0.56897652939800 - 0.14145988060000 0.66747720811400 - 0.05727144150000 0.32812363305600 - 0.02495725010000 0.28594009064900 + 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 - 0.50800638200000 -0.30261805213000 - 0.14736022710000 0.76679612637500 - 0.05681064580000 0.56607951305600 + 0.504424466700 -0.336065100242 + 0.160175249300 0.744227687392 + 0.064338280500 0.577222138971 3 2 2 5 1 - 6.82027610380000 -0.03027782880400 - 1.29491059390000 0.52923351606200 - 0.55316474350000 0.68393140028000 - 0.24268760050000 0.43574678885100 - 0.10304522810000 0.24770489352900 + 6.837158000800 -0.030605820403 + 1.303884173000 0.523592466852 + 0.575329906800 0.655837304965 + 0.265888290900 0.453235720545 + 0.112377229800 0.298946522730 # -Ir qvSZP-gxTB-AE-q17 q-vSZP-gxTB-AE-q17 qvSZP-gxTB-UZH-AE-q17 q-vSZP-gxTB-UZH-AE-q17 qvSZP-gxTB-q17 q-vSZP-gxTB-q17 +Ir qvSZPs-AE-q17 q-vSZPs-AE-q17 qvSZPs-UZH-AE-q17 q-vSZPs-UZH-AE-q17 qvSZPs-q17 q-vSZPs-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 + 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 - 0.34693298850000 -0.59828385128200 - 0.28854725220000 0.65378293845900 - 0.07939564980000 0.46327562279500 + 0.448705043300 -0.462757515885 + 0.241858705700 0.526452680705 + 0.108175762700 0.713234222728 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 + 8.402425523300 -0.022056277331 + 1.329828957500 0.590801668333 + 0.577761343100 0.649058090351 + 0.273438765200 0.403532127490 + 0.121061362600 0.257589453896 # -Pt qvSZP-gxTB-AE-q18 q-vSZP-gxTB-AE-q18 qvSZP-gxTB-UZH-AE-q18 q-vSZP-gxTB-UZH-AE-q18 qvSZP-gxTB-q18 q-vSZP-gxTB-q18 +Pt qvSZPs-AE-q18 q-vSZPs-AE-q18 qvSZPs-UZH-AE-q18 q-vSZPs-UZH-AE-q18 qvSZPs-q18 q-vSZPs-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 + 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 - 0.50729035410000 -0.25417775134500 - 0.15738793970000 0.64047796027600 - 0.05284649110000 0.72469417903200 + 0.547932556800 -0.271255417523 + 0.148124765500 0.656464922878 + 0.055046113600 0.703899356084 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 + 8.476017664700 -0.026129113597 + 1.425761091600 0.588021546234 + 0.620329977400 0.655821221418 + 0.269675351300 0.431554839071 + 0.106042633600 0.192890842183 # -Au qvSZP-gxTB-AE-q19 q-vSZP-gxTB-AE-q19 qvSZP-gxTB-UZH-AE-q19 q-vSZP-gxTB-UZH-AE-q19 qvSZP-gxTB-q19 q-vSZP-gxTB-q19 +Au qvSZPs-AE-q19 q-vSZPs-AE-q19 qvSZPs-UZH-AE-q19 q-vSZPs-UZH-AE-q19 qvSZPs-q19 q-vSZPs-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 + 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 - 0.50234367060000 -0.31297941678900 - 0.18026899590000 0.69764033544100 - 0.05596851990000 0.64447020647400 + 0.555119054400 -0.325479913579 + 0.182154764200 0.693935834511 + 0.067945967100 0.642273994054 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 + 8.872402737800 -0.027268424918 + 1.496889284300 0.632705667129 + 0.662873156300 0.635044137955 + 0.304430836400 0.401604671197 + 0.132425131800 0.185398497046 # -Hg qvSZP-gxTB-AE-q20 q-vSZP-gxTB-AE-q20 qvSZP-gxTB-UZH-AE-q20 q-vSZP-gxTB-UZH-AE-q20 qvSZP-gxTB-q20 q-vSZP-gxTB-q20 - 2 - 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 -# -Tl qvSZP-gxTB-AE-q21 q-vSZP-gxTB-AE-q21 qvSZP-gxTB-UZH-AE-q21 q-vSZP-gxTB-UZH-AE-q21 qvSZP-gxTB-q21 q-vSZP-gxTB-q21 +Hg qvSZPs-AE-q20 q-vSZPs-AE-q20 qvSZPs-UZH-AE-q20 q-vSZPs-UZH-AE-q20 qvSZPs-q20 q-vSZPs-q20 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 + 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-AE-q21 q-vSZPs-AE-q21 qvSZPs-UZH-AE-q21 q-vSZPs-UZH-AE-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 - 1.17360864470000 0.50107275923500 - 1.07623380320000 -0.60591134817000 - 0.17551684260000 0.39039015578200 - 0.05922677390000 0.47894994976600 + 1.170584293600 0.423914965265 + 1.068715026500 -0.513122333673 + 0.168872981200 0.375839076081 + 0.051819772600 0.644784120308 3 2 2 2 1 - 0.71738799340000 0.00475545710600 - 0.10220050900000 0.99998869275000 + 0.609794971900 0.000749092400 + 0.085873023600 0.999999719430 # -Pb qvSZP-gxTB-AE-q22 q-vSZP-gxTB-AE-q22 qvSZP-gxTB-UZH-AE-q22 q-vSZP-gxTB-UZH-AE-q22 qvSZP-gxTB-q22 q-vSZP-gxTB-q22 +Pb qvSZPs-AE-q22 q-vSZPs-AE-q22 qvSZPs-UZH-AE-q22 q-vSZPs-UZH-AE-q22 qvSZPs-q22 q-vSZPs-q22 3 1 0 0 5 1 - 1.42976809620000 0.30857989503200 - 1.03782141880000 -0.64583788476700 - 0.52020362420000 0.06827777950700 - 0.18625146920000 0.65297586326800 - 0.06270563120000 0.23797592692500 + 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 - 1.27489708170000 0.35878529704500 - 1.01166746420000 -0.58006369707300 - 0.22091876660000 0.54513575986900 - 0.07625823120000 0.43759989865500 - 0.05892151020000 0.21478489232700 + 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 - 0.20137193950000 0.04131775350100 - 0.08429800220000 0.99914605701400 + 0.203471584700 0.046189980861 + 0.084083059700 0.998932673241 # -Bi qvSZP-gxTB-AE-q23 q-vSZP-gxTB-AE-q23 qvSZP-gxTB-UZH-AE-q23 q-vSZP-gxTB-UZH-AE-q23 qvSZP-gxTB-q23 q-vSZP-gxTB-q23 +Bi qvSZPs-AE-q23 q-vSZPs-AE-q23 qvSZPs-UZH-AE-q23 q-vSZPs-UZH-AE-q23 qvSZPs-q23 q-vSZPs-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 + 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 - 1.36845752530000 0.48168567818500 - 1.19026877850000 -0.65405033622100 - 0.28823325190000 0.29618890828200 - 0.14667452270000 0.33163651159900 - 0.06164429840000 0.37747373406100 + 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 - 0.12434624900000 0.13461021656700 - 0.11224977760000 0.99089862730500 + 0.072460003700 0.984489152796 + 0.034695634100 0.175445455990 # -Po qvSZP-gxTB-AE-q24 q-vSZP-gxTB-AE-q24 qvSZP-gxTB-UZH-AE-q24 q-vSZP-gxTB-UZH-AE-q24 qvSZP-gxTB-q24 q-vSZP-gxTB-q24 +Po qvSZPs-AE-q24 q-vSZPs-AE-q24 qvSZPs-UZH-AE-q24 q-vSZPs-UZH-AE-q24 qvSZPs-q24 q-vSZPs-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 + 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 - 1.65911854480000 0.22967791606200 - 1.24160406240000 -0.44698642959200 - 0.25134933270000 0.70533580313000 - 0.14325537550000 0.24956389200300 - 0.07617384360000 0.43320948196600 + 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 - 0.15970433440000 0.81247650823800 - 0.04251270670000 0.58299393098100 + 0.156413929200 0.745132599494 + 0.042487880400 0.666916343457 # -At qvSZP-gxTB-AE-q25 q-vSZP-gxTB-AE-q25 qvSZP-gxTB-UZH-AE-q25 q-vSZP-gxTB-UZH-AE-q25 qvSZP-gxTB-q25 q-vSZP-gxTB-q25 +At qvSZPs-AE-q25 q-vSZPs-AE-q25 qvSZPs-UZH-AE-q25 q-vSZPs-UZH-AE-q25 qvSZPs-q25 q-vSZPs-q25 3 1 0 0 6 1 - 1.94779039970000 0.33421279694800 - 1.30245711930000 -0.75425852500800 - 0.55951783310000 0.06319223850900 - 0.38710545250000 0.29987446714300 - 0.23081056470000 0.42751267006100 - 0.10602202780000 0.20666602453000 + 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 - 1.92586205840000 0.10874126700900 - 1.22353578170000 -0.33206586622700 - 0.33079978930000 0.60448667004900 - 0.14594411390000 0.65566704975300 - 0.06620879390000 0.28740943432300 + 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 - 0.17868598020000 0.37366956881200 - 0.16953302340000 0.92756188653000 + 0.190850370300 0.370332302836 + 0.164320129400 0.928899340874 # -Rn qvSZP-gxTB-AE-q26 q-vSZP-gxTB-AE-q26 qvSZP-gxTB-UZH-AE-q26 q-vSZP-gxTB-UZH-AE-q26 qvSZP-gxTB-q26 q-vSZP-gxTB-q26 +Rn qvSZPs-AE-q26 q-vSZPs-AE-q26 qvSZPs-UZH-AE-q26 q-vSZPs-UZH-AE-q26 qvSZPs-q26 q-vSZPs-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 + 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 - 1.64982231620000 0.30926647646000 - 1.38553079290000 -0.49114996424000 - 0.38795748310000 0.47807350525100 - 0.16036787510000 0.63419940994400 - 0.05236551240000 0.17989661244400 + 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 - 0.18246946560000 0.43027309987900 - 0.04555652620000 0.90269876455000 + 0.160481402000 0.002033648499 + 0.024349518000 0.999997932135 # # ---- PTB vDZP orbital basis for the UZH all-electron protocol ---- diff --git a/data/BASIS_TB_UZH b/data/BASIS_TB_UZH index d73059a947..b95aede158 100644 --- a/data/BASIS_TB_UZH +++ b/data/BASIS_TB_UZH @@ -16,11 +16,16 @@ # 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, @@ -56,11 +61,11 @@ # J. Chem. Theory Comput. 2019, 15, 3, 1652–1671, DOI: 10.1021/acs.jctc.8b01176 # # Limitations: -# - The q-vSZP source basis carries charge/environment coefficients. +# - 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. -# - q-vSZP-gxTB is the g-xTB-adapted basis from basisq_gxtb, -# included here as the static Gaussian contractions provided upstream. +# - 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. @@ -3984,3186 +3989,5173 @@ Rn qvSZP-GTH-q26 q-vSZP-GTH-q26 qvSZP-UZH-q26 q-vSZP-UZH-q26 qvSZP-q26 q-vSZP-q2 0.04555652620000 0.90269876455000 # -# ---- q-vSZP g-xTB orbital basis for UZH GTH potentials ---- -H qvSZP-gxTB-GTH-q1 q-vSZP-gxTB-GTH-q1 qvSZP-gxTB-UZH-q1 q-vSZP-gxTB-UZH-q1 qvSZP-gxTB-q1 q-vSZP-gxTB-q1 - 1 +# ---- 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 - 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 + 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 qvSZP-gxTB-GTH-q2 q-vSZP-gxTB-GTH-q2 qvSZP-gxTB-UZH-q2 q-vSZP-gxTB-UZH-q2 qvSZP-gxTB-q2 q-vSZP-gxTB-q2 - 1 +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 - 372.14667332630000 0.00244735200000 - 57.48171807730000 0.01845033940300 - 13.20696520190000 0.09091957761300 - 3.85611127510000 0.29322895164200 - 1.20821563870000 0.60185998578600 - 0.45737864320000 0.63321824399100 - 0.23893751570000 0.02734856610400 - 0.18680217670000 0.37610540635400 + 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 qvSZP-gxTB-GTH-q1 q-vSZP-gxTB-GTH-q1 qvSZP-gxTB-UZH-q1 q-vSZP-gxTB-UZH-q1 qvSZP-gxTB-q1 q-vSZP-gxTB-q1 - 2 +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 - 3.49105976710000 0.00916016270000 - 0.57270387340000 -0.16927289790300 - 0.14196653720000 0.00779097250000 - 0.07233625620000 0.40867456720800 - 0.03048098740000 0.89676483891800 - 2 1 1 5 1 - 4.73793716060000 0.00212343030000 - 1.50091298870000 0.03580000790200 - 0.44719726920000 0.09845158640500 - 0.15213930850000 0.37652692791900 - 0.05778209030000 0.92046108454600 + 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 qvSZP-gxTB-GTH-q3 q-vSZP-gxTB-GTH-q3 qvSZP-gxTB-UZH-q3 q-vSZP-gxTB-UZH-q3 qvSZP-gxTB-q3 q-vSZP-gxTB-q3 - 2 +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 - 3.49105976710000 0.00916016270000 - 0.57270387340000 -0.16927289790300 - 0.14196653720000 0.00779097250000 - 0.07233625620000 0.40867456720800 - 0.03048098740000 0.89676483891800 - 2 1 1 5 1 - 4.73793716060000 0.00212343030000 - 1.50091298870000 0.03580000790200 - 0.44719726920000 0.09845158640500 - 0.15213930850000 0.37652692791900 - 0.05778209030000 0.92046108454600 -# -Be qvSZP-gxTB-GTH-q2 q-vSZP-gxTB-GTH-q2 qvSZP-gxTB-UZH-q2 q-vSZP-gxTB-UZH-q2 qvSZP-gxTB-q2 q-vSZP-gxTB-q2 - 2 - 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 + 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 - 2.75116439180000 0.04882420922200 - 0.65363350640000 0.20752094553900 - 0.21200073350000 0.49730823421000 - 0.05904156280000 0.84097311130800 + 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 qvSZP-gxTB-GTH-q4 q-vSZP-gxTB-GTH-q4 qvSZP-gxTB-UZH-q4 q-vSZP-gxTB-UZH-q4 qvSZP-gxTB-q4 q-vSZP-gxTB-q4 - 2 +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 - 7.29319065750000 0.01117245905900 - 1.23611232260000 -0.25007949215200 - 0.39996008730000 0.09113341246500 - 0.17591263500000 0.61500534857600 - 0.06527070360000 0.74194239862400 - 0.01907424840000 0.01788919347500 + 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 - 2.75116439180000 0.04882420922200 - 0.65363350640000 0.20752094553900 - 0.21200073350000 0.49730823421000 - 0.05904156280000 0.84097311130800 + 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 qvSZP-gxTB-GTH-q3 q-vSZP-gxTB-GTH-q3 qvSZP-gxTB-UZH-q3 q-vSZP-gxTB-UZH-q3 qvSZP-gxTB-q3 q-vSZP-gxTB-q3 - 2 +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 - 1.54405890400000 -0.54111678322900 - 1.20897218820000 0.41870786096400 - 0.30186699040000 0.52139859935000 - 0.12079689200000 0.47859573351500 - 0.11328218640000 0.11452145050100 - 0.07769040340000 0.13360694557900 + 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 - 8.82089018660000 0.02125733194100 - 2.30707299390000 0.11177237233000 - 0.67855353160000 0.44042527898800 - 0.24220727120000 0.53152294248100 - 0.08322315080000 0.71453761123300 + 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 qvSZP-gxTB-GTH-q4 q-vSZP-gxTB-GTH-q4 qvSZP-gxTB-UZH-q4 q-vSZP-gxTB-UZH-q4 qvSZP-gxTB-q4 q-vSZP-gxTB-q4 - 2 +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 - 2.20862762910000 -0.62787306407300 - 1.91795894900000 0.53397590856200 - 0.49715303680000 0.38462390114500 - 0.19218246730000 0.39398205644600 - 0.15053118320000 0.03123045870400 - 0.07818867730000 0.12850057121500 + 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 - 24.59733563570000 0.00769554340100 - 6.48816086650000 0.06508447540800 - 2.22635867440000 0.21845966152700 - 0.77689700310000 0.55732926637000 - 0.28342472140000 0.53543000056700 - 0.09862825730000 0.59218153407400 + 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 qvSZP-gxTB-GTH-q5 q-vSZP-gxTB-GTH-q5 qvSZP-gxTB-UZH-q5 q-vSZP-gxTB-UZH-q5 qvSZP-gxTB-q5 q-vSZP-gxTB-q5 - 2 +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 - 2.69507309610000 -0.62959871797300 - 2.24947021280000 0.59518770766900 - 0.61185169580000 0.39775296864600 - 0.30372666560000 0.25696236883000 - 0.17162827040000 0.13717391521600 - 0.07154913430000 0.07939320430900 + 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 - 27.54764017200000 0.01651254080200 - 7.12656627820000 0.11433192091200 - 2.35805520400000 0.34488164593700 - 0.84504726230000 0.65266104997000 - 0.30106305790000 0.61618962546600 - 0.09457452580000 0.24911061292700 + 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 qvSZP-gxTB-GTH-q6 q-vSZP-gxTB-GTH-q6 qvSZP-gxTB-UZH-q6 q-vSZP-gxTB-UZH-q6 qvSZP-gxTB-q6 q-vSZP-gxTB-q6 - 2 +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 - 3.48359494310000 -0.61204972225000 - 2.85986576440000 0.60276991735000 - 0.74068102900000 0.43912965893600 - 0.34492691920000 0.21500479751800 - 0.26197853290000 0.12813692721100 - 0.09461635040000 0.08113305000700 + 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 - 37.64147132550000 0.01767558730100 - 9.71308856170000 0.11679928801000 - 3.13717714760000 0.34978750542900 - 1.12138051620000 0.61299203705100 - 0.39807792650000 0.64385953925400 - 0.12304777100000 0.27088716692300 + 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 qvSZP-gxTB-GTH-q7 q-vSZP-gxTB-GTH-q7 qvSZP-gxTB-UZH-q7 q-vSZP-gxTB-UZH-q7 qvSZP-gxTB-q7 q-vSZP-gxTB-q7 - 2 +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 - 6.81883879310000 -0.48315746843700 - 5.19340680720000 0.30501621002300 - 1.34431602670000 0.54731439004200 - 0.67895380850000 0.34205749842600 - 0.42941765000000 0.48053296673700 - 0.17402707210000 0.16141767691200 + 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 - 54.42579880650000 0.01715307020200 - 15.06362004760000 0.10027065371100 - 4.81700025900000 0.30302508503300 - 1.72486522350000 0.57797771666200 - 0.58688197380000 0.67608614827300 - 0.19195280540000 0.32661390843500 + 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 qvSZP-gxTB-GTH-q8 q-vSZP-gxTB-GTH-q8 qvSZP-gxTB-UZH-q8 q-vSZP-gxTB-UZH-q8 qvSZP-gxTB-q8 q-vSZP-gxTB-q8 - 2 +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 - 8.89231604900000 -0.44570544584300 - 7.66275939780000 0.28759531012800 - 1.78423465970000 0.50369228904800 - 0.69917675190000 0.66072196816300 - 0.30831261390000 0.15475771241500 - 0.21297644270000 0.06652971010600 + 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 - 73.49440411840000 0.01419131070200 - 18.91021681180000 0.10199384191500 - 6.18706697670000 0.30626045544600 - 2.22099039310000 0.58399566358800 - 0.75488343050000 0.67355267590100 - 0.24488509680000 0.31761022344800 + 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 qvSZP-gxTB-GTH-q1 q-vSZP-gxTB-GTH-q1 qvSZP-gxTB-UZH-q1 q-vSZP-gxTB-UZH-q1 qvSZP-gxTB-q1 q-vSZP-gxTB-q1 - 2 +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 - 2.12619692770000 0.01707816120200 - 0.54052076060000 -0.23481909772500 - 0.07311073330000 0.36596836823900 - 0.02678226920000 0.90035297589500 + 2.204956680100 0.016954649552 + 0.537805889000 -0.249854027575 + 0.071584441100 0.389377118584 + 0.027562896700 0.886380823510 2 1 1 4 1 - 0.43034617380000 -0.09879025361000 - 0.25563680920000 0.08316574400900 - 0.08609678440000 0.25972194462700 - 0.02638820770000 0.95701016519900 + 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 qvSZP-gxTB-GTH-q9 q-vSZP-gxTB-GTH-q9 qvSZP-gxTB-UZH-q9 q-vSZP-gxTB-UZH-q9 qvSZP-gxTB-q9 q-vSZP-gxTB-q9 - 2 +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 - 2.12619692770000 0.01707816120200 - 0.54052076060000 -0.23481909772500 - 0.07311073330000 0.36596836823900 - 0.02678226920000 0.90035297589500 + 2.204956680100 0.016954649552 + 0.537805889000 -0.249854027575 + 0.071584441100 0.389377118584 + 0.027562896700 0.886380823510 2 1 1 4 1 - 0.43034617380000 -0.09879025361000 - 0.25563680920000 0.08316574400900 - 0.08609678440000 0.25972194462700 - 0.02638820770000 0.95701016519900 + 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 qvSZP-gxTB-GTH-q2 q-vSZP-gxTB-GTH-q2 qvSZP-gxTB-UZH-q2 q-vSZP-gxTB-UZH-q2 qvSZP-gxTB-q2 q-vSZP-gxTB-q2 +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 - 2.19072952710000 0.04882454433300 - 0.84499532420000 -0.31305726770000 - 0.12387236050000 0.61488973292900 - 0.05042643800000 0.72216475083500 + 2.633483688300 0.026568004925 + 0.790889087400 -0.278777638501 + 0.130398930100 0.518689926657 + 0.051771832900 0.807798198420 2 1 1 3 1 - 0.86189826160000 -0.01938332377300 - 0.17331942530000 0.13170778559100 - 0.05627013130000 0.99109905961700 + 0.851599586700 -0.043305182803 + 0.172428010200 0.257231299858 + 0.057667921800 0.965379054836 3 2 2 2 1 - 0.47719841140000 0.02550754263400 - 0.11720956130000 0.99967462970100 + 0.418609607700 0.036446661058 + 0.100916037800 0.999335599735 # -Mg qvSZP-gxTB-GTH-q10 q-vSZP-gxTB-GTH-q10 qvSZP-gxTB-UZH-q10 q-vSZP-gxTB-UZH-q10 qvSZP-gxTB-q10 q-vSZP-gxTB-q10 +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 - 2.19072952710000 0.04882454433300 - 0.84499532420000 -0.31305726770000 - 0.12387236050000 0.61488973292900 - 0.05042643800000 0.72216475083500 + 2.633483688300 0.026568004925 + 0.790889087400 -0.278777638501 + 0.130398930100 0.518689926657 + 0.051771832900 0.807798198420 2 1 1 3 1 - 0.86189826160000 -0.01938332377300 - 0.17331942530000 0.13170778559100 - 0.05627013130000 0.99109905961700 + 0.851599586700 -0.043305182803 + 0.172428010200 0.257231299858 + 0.057667921800 0.965379054836 3 2 2 2 1 - 0.47719841140000 0.02550754263400 - 0.11720956130000 0.99967462970100 + 0.418609607700 0.036446661058 + 0.100916037800 0.999335599735 # -Al qvSZP-gxTB-GTH-q3 q-vSZP-gxTB-GTH-q3 qvSZP-gxTB-UZH-q3 q-vSZP-gxTB-UZH-q3 qvSZP-gxTB-q3 q-vSZP-gxTB-q3 +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 - 3.19613161720000 0.04172377380300 - 1.04702446690000 -0.35886484903000 - 0.37709379880000 0.10654640720900 - 0.16320891750000 0.69543316055800 - 0.06407320910000 0.61196056175100 + 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 - 0.94494874910000 -0.12337469591200 - 0.39839497380000 0.26912202812500 - 0.15273501440000 0.55315754865200 - 0.05923548250000 0.77869682467300 + 0.883585948300 -0.136556632717 + 0.407380507700 0.281526172259 + 0.142416835800 0.590417796561 + 0.054112069700 0.743977234798 3 2 2 2 1 - 0.59706839980000 0.24589220760700 - 0.17244266640000 0.96929717952700 + 0.505899567700 0.269905311717 + 0.133075768800 0.962886869111 # -Si qvSZP-gxTB-GTH-q4 q-vSZP-gxTB-GTH-q4 qvSZP-gxTB-UZH-q4 q-vSZP-gxTB-UZH-q4 qvSZP-gxTB-q4 q-vSZP-gxTB-q4 +Si 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 - 4.48098946230000 0.04143457940300 - 1.31183319040000 -0.39637510303300 - 0.30492985020000 0.46068216463800 - 0.20107489010000 0.40865999223400 - 0.07695328860000 0.67966087665600 + 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 - 1.20369154050000 -0.10318737810800 - 0.48845969950000 0.34158063382700 - 0.18378010980000 0.73791072915900 - 0.06504776550000 0.57285494794600 + 1.206574811800 -0.102311864671 + 0.499656329800 0.312923121317 + 0.188911649300 0.672985235022 + 0.070108538100 0.662346039419 3 2 2 2 1 - 1.06253033760000 0.17800661471500 - 0.28855975530000 0.98402929078200 + 1.058905768900 0.153316945134 + 0.287160827000 0.988177066287 # -P qvSZP-gxTB-GTH-q5 q-vSZP-gxTB-GTH-q5 qvSZP-gxTB-UZH-q5 q-vSZP-gxTB-UZH-q5 qvSZP-gxTB-q5 q-vSZP-gxTB-q5 +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 - 8.01753444090000 0.02846801120100 - 1.44449635160000 -0.38990032693800 - 0.45523630980000 0.46551491316900 - 0.19353910860000 0.75536997691900 - 0.06741432740000 0.24470261743200 + 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 - 1.17074619120000 -0.18841687353900 - 0.77359846060000 0.37425504889500 - 0.33107628160000 0.62742979122900 - 0.16088530260000 0.55232882099100 - 0.06713919370000 0.35453768590000 + 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 - 1.60347414740000 0.23485017606500 - 0.36289878910000 0.97203158117500 + 1.658061830500 0.221443316176 + 0.364905987400 0.975173244978 # -S qvSZP-gxTB-GTH-q6 q-vSZP-gxTB-GTH-q6 qvSZP-gxTB-UZH-q6 q-vSZP-gxTB-UZH-q6 qvSZP-gxTB-q6 q-vSZP-gxTB-q6 +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 - 7.53644139850000 0.04066140474800 - 1.92946894100000 -0.40252167079100 - 0.52212221130000 0.51211172180100 - 0.23052379940000 0.73628305737700 - 0.08626150410000 0.17875066019500 + 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 - 1.64342597790000 -0.25662344557600 - 1.15198701660000 0.38386285327600 - 0.42741711110000 0.63474860280900 - 0.19412367690000 0.56913897044400 - 0.08612590800000 0.24488519883800 + 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 - 1.56833767340000 0.26502153020300 - 0.35888729120000 0.96424249467100 + 1.618198226800 0.266171379643 + 0.373570045200 0.963925721547 # -Cl qvSZP-gxTB-GTH-q7 q-vSZP-gxTB-GTH-q7 qvSZP-gxTB-UZH-q7 q-vSZP-gxTB-UZH-q7 qvSZP-gxTB-q7 q-vSZP-gxTB-q7 +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 - 16.44015248670000 0.01912863170300 - 2.12831975200000 -0.39381527836500 - 0.70399223570000 0.48168747113900 - 0.29333170220000 0.75128645699400 - 0.11122098300000 0.21929309533200 + 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 - 2.67835693870000 -0.14547020847800 - 1.67248354380000 0.17023390168400 - 0.65205478790000 0.60087846323800 - 0.26166777270000 0.69392229869400 - 0.10314259290000 0.32752977414900 + 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 - 2.07266304500000 0.26283551917000 - 0.47633944990000 0.96484065516700 + 2.096502197800 0.257977410388 + 0.485126735500 0.966150948729 # -Ar qvSZP-gxTB-GTH-q8 q-vSZP-gxTB-GTH-q8 qvSZP-gxTB-UZH-q8 q-vSZP-gxTB-UZH-q8 qvSZP-gxTB-q8 q-vSZP-gxTB-q8 +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 - 16.93110397440000 0.00915466120100 - 2.29301145510000 -0.60199413385000 - 1.77750617240000 0.44195912633600 - 0.47352545510000 0.62069292375100 - 0.17286441990000 0.23860360442000 + 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 - 3.24155470190000 -0.08164541540900 - 1.12049524620000 0.49806432045700 - 0.44044864620000 0.75567300658600 - 0.23494392900000 0.26548663863000 - 0.12549546830000 0.32208866893700 + 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 - 1.76705741300000 0.31513630681000 - 0.37227393470000 0.94904642043000 + 1.735046394100 0.314088492116 + 0.363412067900 0.949393711334 # -K qvSZP-gxTB-GTH-q1 q-vSZP-gxTB-GTH-q1 qvSZP-gxTB-UZH-q1 q-vSZP-gxTB-UZH-q1 qvSZP-gxTB-q1 q-vSZP-gxTB-q1 - 2 - 1 0 0 4 1 - 0.90962917750000 0.05623183030300 - 0.30751535360000 -0.34673970631600 - 0.04529323890000 0.41945118131900 - 0.02023912050000 0.83706048993800 - 2 1 1 3 1 - 0.20975554950000 -0.05090167130200 - 0.08171958610000 0.23932878241100 - 0.02195222930000 0.96960340024600 -# -K qvSZP-gxTB-GTH-q9 q-vSZP-gxTB-GTH-q9 qvSZP-gxTB-UZH-q9 q-vSZP-gxTB-UZH-q9 qvSZP-gxTB-q9 q-vSZP-gxTB-q9 - 2 - 1 0 0 4 1 - 0.90962917750000 0.05623183030300 - 0.30751535360000 -0.34673970631600 - 0.04529323890000 0.41945118131900 - 0.02023912050000 0.83706048993800 - 2 1 1 3 1 - 0.20975554950000 -0.05090167130200 - 0.08171958610000 0.23932878241100 - 0.02195222930000 0.96960340024600 -# -Ca qvSZP-gxTB-GTH-q2 q-vSZP-gxTB-GTH-q2 qvSZP-gxTB-UZH-q2 q-vSZP-gxTB-UZH-q2 qvSZP-gxTB-q2 q-vSZP-gxTB-q2 +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 - 0.72076398050000 0.26025804290900 - 0.52183666440000 -0.47172493946500 - 0.05100963740000 0.84142985552900 - 0.03651291390000 0.04167890129000 + 0.910515236600 0.059466080540 + 0.303732208900 -0.377860031173 + 0.044310882600 0.523186275154 + 0.018324331800 0.761552167351 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 + 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 qvSZP-gxTB-GTH-q10 q-vSZP-gxTB-GTH-q10 qvSZP-gxTB-UZH-q10 q-vSZP-gxTB-UZH-q10 qvSZP-gxTB-q10 q-vSZP-gxTB-q10 +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 - 0.72076398050000 0.26025804290900 - 0.52183666440000 -0.47172493946500 - 0.05100963740000 0.84142985552900 - 0.03651291390000 0.04167890129000 + 0.910515236600 0.059466080540 + 0.303732208900 -0.377860031173 + 0.044310882600 0.523186275154 + 0.018324331800 0.761552167351 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 + 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 # -Sc qvSZP-gxTB-GTH-q3 q-vSZP-gxTB-GTH-q3 qvSZP-gxTB-UZH-q3 q-vSZP-gxTB-UZH-q3 qvSZP-gxTB-q3 q-vSZP-gxTB-q3 +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 - 0.75493087570000 0.14919968415500 - 0.50347809030000 -0.45929182892000 - 0.09457659600000 0.45980340146600 - 0.04253253880000 0.74519285919100 - 0.01391285180000 0.00767494282600 + 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 - 0.51160879950000 -0.10088825018800 - 0.08807480550000 0.99489776408100 + 0.455917000600 -0.157086417161 + 0.138185608900 0.987584860933 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 + 14.500734890200 -0.015525610748 + 4.337655800800 0.030655473962 + 1.760969921700 0.356559977757 + 0.878780285400 0.625736556037 + 0.387809352600 0.607066587622 + 0.150620138700 0.334077985237 # -Sc qvSZP-gxTB-GTH-q11 q-vSZP-gxTB-GTH-q11 qvSZP-gxTB-UZH-q11 q-vSZP-gxTB-UZH-q11 qvSZP-gxTB-q11 q-vSZP-gxTB-q11 +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 - 0.75493087570000 0.14919968415500 - 0.50347809030000 -0.45929182892000 - 0.09457659600000 0.45980340146600 - 0.04253253880000 0.74519285919100 - 0.01391285180000 0.00767494282600 + 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 - 0.51160879950000 -0.10088825018800 - 0.08807480550000 0.99489776408100 + 0.455917000600 -0.157086417161 + 0.138185608900 0.987584860933 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 + 14.500734890200 -0.015525610748 + 4.337655800800 0.030655473962 + 1.760969921700 0.356559977757 + 0.878780285400 0.625736556037 + 0.387809352600 0.607066587622 + 0.150620138700 0.334077985237 # -Ti qvSZP-gxTB-GTH-q4 q-vSZP-gxTB-GTH-q4 qvSZP-gxTB-UZH-q4 q-vSZP-gxTB-UZH-q4 qvSZP-gxTB-q4 q-vSZP-gxTB-q4 +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 - 0.97144684610000 0.07776281304900 - 0.53595925590000 -0.38785925585900 - 0.22436529380000 0.00919894088300 - 0.11002224790000 0.42205533510400 - 0.04485979340000 0.81566096887700 + 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 - 0.57393527160000 -0.12138156397500 - 0.12098536610000 0.44079799804400 - 0.07044093570000 0.88936136685100 + 0.525328755700 -0.219453399098 + 0.143358015300 0.544244353671 + 0.048604783200 0.809714943126 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 + 14.190859440900 -0.018504597486 + 4.052381274500 0.043691580419 + 1.782065517800 0.426474466778 + 0.842024880300 0.629824559126 + 0.365789762200 0.576077604405 + 0.138879442800 0.295505961502 # -Ti qvSZP-gxTB-GTH-q12 q-vSZP-gxTB-GTH-q12 qvSZP-gxTB-UZH-q12 q-vSZP-gxTB-UZH-q12 qvSZP-gxTB-q12 q-vSZP-gxTB-q12 +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 - 0.97144684610000 0.07776281304900 - 0.53595925590000 -0.38785925585900 - 0.22436529380000 0.00919894088300 - 0.11002224790000 0.42205533510400 - 0.04485979340000 0.81566096887700 + 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 - 0.57393527160000 -0.12138156397500 - 0.12098536610000 0.44079799804400 - 0.07044093570000 0.88936136685100 + 0.525328755700 -0.219453399098 + 0.143358015300 0.544244353671 + 0.048604783200 0.809714943126 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 + 14.190859440900 -0.018504597486 + 4.052381274500 0.043691580419 + 1.782065517800 0.426474466778 + 0.842024880300 0.629824559126 + 0.365789762200 0.576077604405 + 0.138879442800 0.295505961502 # -V qvSZP-gxTB-GTH-q5 q-vSZP-gxTB-GTH-q5 qvSZP-gxTB-UZH-q5 q-vSZP-gxTB-UZH-q5 qvSZP-gxTB-q5 q-vSZP-gxTB-q5 +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 - 0.90287298980000 0.09861389306700 - 0.56984477440000 -0.41748310508700 - 0.30380128900000 0.02480209469900 - 0.11342394080000 0.59516320662100 - 0.03604911660000 0.67907935518900 + 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 - 0.76316839190000 -0.11090668785300 - 0.12486135890000 0.56713804963300 - 0.05611055800000 0.81612139982300 + 0.498003865500 -0.280932818558 + 0.156388008600 0.612633174495 + 0.070095283900 0.738753913672 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 + 16.806748166500 -0.019302050094 + 5.727778879400 0.043737343778 + 1.883033158000 0.509177049049 + 0.849835628800 0.670995619283 + 0.366273456400 0.493517225915 + 0.145430902100 0.211326370740 # -V qvSZP-gxTB-GTH-q13 q-vSZP-gxTB-GTH-q13 qvSZP-gxTB-UZH-q13 q-vSZP-gxTB-UZH-q13 qvSZP-gxTB-q13 q-vSZP-gxTB-q13 +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 - 0.90287298980000 0.09861389306700 - 0.56984477440000 -0.41748310508700 - 0.30380128900000 0.02480209469900 - 0.11342394080000 0.59516320662100 - 0.03604911660000 0.67907935518900 + 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 - 0.76316839190000 -0.11090668785300 - 0.12486135890000 0.56713804963300 - 0.05611055800000 0.81612139982300 + 0.498003865500 -0.280932818558 + 0.156388008600 0.612633174495 + 0.070095283900 0.738753913672 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 + 16.806748166500 -0.019302050094 + 5.727778879400 0.043737343778 + 1.883033158000 0.509177049049 + 0.849835628800 0.670995619283 + 0.366273456400 0.493517225915 + 0.145430902100 0.211326370740 # -Cr qvSZP-gxTB-GTH-q6 q-vSZP-gxTB-GTH-q6 qvSZP-gxTB-UZH-q6 q-vSZP-gxTB-UZH-q6 qvSZP-gxTB-q6 q-vSZP-gxTB-q6 +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 - 1.09513828080000 0.00344157150800 - 0.29081028720000 0.12722330589700 - 0.47099886620000 -0.38790905514500 - 0.11172397660000 0.55088828927000 - 0.03104745250000 0.72790867813500 + 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 - 0.77937767410000 -0.07610403282700 - 0.12522131070000 0.40728061214600 - 0.02282035140000 0.91012673796400 + 0.588061218500 -0.279001862280 + 0.146345907300 0.744305906563 + 0.067053979100 0.606767400491 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 + 18.256062944200 -0.015699956196 + 3.781904163200 0.086175979604 + 1.908218886000 0.503069477228 + 0.883452311100 0.647101566082 + 0.374322129500 0.526611517614 + 0.135846028600 0.207817674145 # -Cr qvSZP-gxTB-GTH-q14 q-vSZP-gxTB-GTH-q14 qvSZP-gxTB-UZH-q14 q-vSZP-gxTB-UZH-q14 qvSZP-gxTB-q14 q-vSZP-gxTB-q14 +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 - 1.09513828080000 0.00344157150800 - 0.29081028720000 0.12722330589700 - 0.47099886620000 -0.38790905514500 - 0.11172397660000 0.55088828927000 - 0.03104745250000 0.72790867813500 + 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 - 0.77937767410000 -0.07610403282700 - 0.12522131070000 0.40728061214600 - 0.02282035140000 0.91012673796400 + 0.588061218500 -0.279001862280 + 0.146345907300 0.744305906563 + 0.067053979100 0.606767400491 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 + 18.256062944200 -0.015699956196 + 3.781904163200 0.086175979604 + 1.908218886000 0.503069477228 + 0.883452311100 0.647101566082 + 0.374322129500 0.526611517614 + 0.135846028600 0.207817674145 # -Mn qvSZP-gxTB-GTH-q7 q-vSZP-gxTB-GTH-q7 qvSZP-gxTB-UZH-q7 q-vSZP-gxTB-UZH-q7 qvSZP-gxTB-q7 q-vSZP-gxTB-q7 +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 - 1.39396255080000 0.03377714620700 - 0.68920945770000 -0.32087386974900 - 0.25823437200000 0.00418873256400 - 0.13105855910000 0.48401916188200 - 0.05510497390000 0.81339226057100 + 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 - 0.80338043640000 -0.08355880675800 - 0.16479549470000 0.55575223369100 - 0.04698795200000 0.82713806620200 + 0.587049228400 -0.228417948775 + 0.154438374600 0.662892263031 + 0.073680276800 0.713021099471 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 + 17.653994183200 -0.019353538357 + 4.527478483900 0.047526409914 + 2.332240770200 0.446964576947 + 1.088964817400 0.676523302512 + 0.448555338900 0.545216651445 + 0.168643007000 0.206505137982 # -Mn qvSZP-gxTB-GTH-q15 q-vSZP-gxTB-GTH-q15 qvSZP-gxTB-UZH-q15 q-vSZP-gxTB-UZH-q15 qvSZP-gxTB-q15 q-vSZP-gxTB-q15 +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 - 1.39396255080000 0.03377714620700 - 0.68920945770000 -0.32087386974900 - 0.25823437200000 0.00418873256400 - 0.13105855910000 0.48401916188200 - 0.05510497390000 0.81339226057100 + 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 - 0.80338043640000 -0.08355880675800 - 0.16479549470000 0.55575223369100 - 0.04698795200000 0.82713806620200 + 0.587049228400 -0.228417948775 + 0.154438374600 0.662892263031 + 0.073680276800 0.713021099471 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 + 17.653994183200 -0.019353538357 + 4.527478483900 0.047526409914 + 2.332240770200 0.446964576947 + 1.088964817400 0.676523302512 + 0.448555338900 0.545216651445 + 0.168643007000 0.206505137982 # -Fe qvSZP-gxTB-GTH-q8 q-vSZP-gxTB-GTH-q8 qvSZP-gxTB-UZH-q8 q-vSZP-gxTB-UZH-q8 qvSZP-gxTB-q8 q-vSZP-gxTB-q8 +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 - 1.65721541760000 0.04894009129000 - 0.81313492740000 -0.30589885634100 - 0.41257005900000 0.00331105287500 - 0.10431837050000 0.87355748570300 - 0.01854083950000 0.37538928228700 + 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 - 0.88175307660000 -0.13283054574900 - 0.15240267410000 0.62965580175400 - 0.04093119330000 0.76543426721900 + 0.587049228400 -0.228417948775 + 0.154438374600 0.662892263031 + 0.073680276800 0.713021099471 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 + 17.653994183200 -0.019353538357 + 4.527478483900 0.047526409914 + 2.332240770200 0.446964576947 + 1.088964817400 0.676523302512 + 0.448555338900 0.545216651445 + 0.168643007000 0.206505137982 # -Fe qvSZP-gxTB-GTH-q16 q-vSZP-gxTB-GTH-q16 qvSZP-gxTB-UZH-q16 q-vSZP-gxTB-UZH-q16 qvSZP-gxTB-q16 q-vSZP-gxTB-q16 +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 - 1.65721541760000 0.04894009129000 - 0.81313492740000 -0.30589885634100 - 0.41257005900000 0.00331105287500 - 0.10431837050000 0.87355748570300 - 0.01854083950000 0.37538928228700 + 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 - 0.88175307660000 -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 + 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 # -Co qvSZP-gxTB-GTH-q9 q-vSZP-gxTB-GTH-q9 qvSZP-gxTB-UZH-q9 q-vSZP-gxTB-UZH-q9 qvSZP-gxTB-q9 q-vSZP-gxTB-q9 +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 - 1.49740292200000 0.05892295006200 - 0.83062745450000 -0.33021132177000 - 0.40523112560000 0.00338424910600 - 0.11781959730000 0.83451795312900 - 0.02806798840000 0.43710056245100 + 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 - 0.99556202490000 -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 + 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 # -Co qvSZP-gxTB-GTH-q17 q-vSZP-gxTB-GTH-q17 qvSZP-gxTB-UZH-q17 q-vSZP-gxTB-UZH-q17 qvSZP-gxTB-q17 q-vSZP-gxTB-q17 +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 - 1.49740292200000 0.05892295006200 - 0.83062745450000 -0.33021132177000 - 0.40523112560000 0.00338424910600 - 0.11781959730000 0.83451795312900 - 0.02806798840000 0.43710056245100 + 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 - 0.99556202490000 -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 + 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 # -Ni qvSZP-gxTB-GTH-q10 q-vSZP-gxTB-GTH-q10 qvSZP-gxTB-UZH-q10 q-vSZP-gxTB-UZH-q10 qvSZP-gxTB-q10 q-vSZP-gxTB-q10 +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 - 1.43095100920000 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-gxTB-GTH-q18 q-vSZP-gxTB-GTH-q18 qvSZP-gxTB-UZH-q18 q-vSZP-gxTB-UZH-q18 qvSZP-gxTB-q18 q-vSZP-gxTB-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-gxTB-GTH-q1 q-vSZP-gxTB-GTH-q1 qvSZP-gxTB-UZH-q1 q-vSZP-gxTB-UZH-q1 qvSZP-gxTB-q1 q-vSZP-gxTB-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-gxTB-GTH-q11 q-vSZP-gxTB-GTH-q11 qvSZP-gxTB-UZH-q11 q-vSZP-gxTB-UZH-q11 qvSZP-gxTB-q11 q-vSZP-gxTB-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-gxTB-GTH-q19 q-vSZP-gxTB-GTH-q19 qvSZP-gxTB-UZH-q19 q-vSZP-gxTB-UZH-q19 qvSZP-gxTB-q19 q-vSZP-gxTB-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-gxTB-GTH-q2 q-vSZP-gxTB-GTH-q2 qvSZP-gxTB-UZH-q2 q-vSZP-gxTB-UZH-q2 qvSZP-gxTB-q2 q-vSZP-gxTB-q2 - 2 - 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 -# -Zn qvSZP-gxTB-GTH-q12 q-vSZP-gxTB-GTH-q12 qvSZP-gxTB-UZH-q12 q-vSZP-gxTB-UZH-q12 qvSZP-gxTB-q12 q-vSZP-gxTB-q12 - 2 - 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 -# -Zn qvSZP-gxTB-GTH-q20 q-vSZP-gxTB-GTH-q20 qvSZP-gxTB-UZH-q20 q-vSZP-gxTB-UZH-q20 qvSZP-gxTB-q20 q-vSZP-gxTB-q20 - 2 - 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 -# -Ga qvSZP-gxTB-GTH-q3 q-vSZP-gxTB-GTH-q3 qvSZP-gxTB-UZH-q3 q-vSZP-gxTB-UZH-q3 qvSZP-gxTB-q3 q-vSZP-gxTB-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 + 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 - 1.08708963140000 -0.30486043941300 - 0.80201922290000 0.28785022763800 - 0.20221210010000 0.43781968992400 - 0.06909929840000 0.79530891988300 + 1.430533832800 0.254540006637 + 1.215015520500 -0.362242228925 + 0.186697782800 0.389913838543 + 0.058570011100 0.807438636131 3 2 2 2 1 - 0.37473013390000 0.02108853820400 - 0.10460588350000 0.99977761205000 + 0.118629173100 0.122324768364 + 0.075773295300 0.992490126422 # -Ga qvSZP-gxTB-GTH-q13 q-vSZP-gxTB-GTH-q13 qvSZP-gxTB-UZH-q13 q-vSZP-gxTB-UZH-q13 qvSZP-gxTB-q13 q-vSZP-gxTB-q13 +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 - 3.21145922940000 0.18847356154000 - 1.74379249290000 -0.50145224301200 - 0.17947099860000 0.23015293940700 - 0.20029249870000 0.58054293159000 - 0.06788946450000 0.56835103029900 + 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 - 1.08708963140000 -0.30486043941300 - 0.80201922290000 0.28785022763800 - 0.20221210010000 0.43781968992400 - 0.06909929840000 0.79530891988300 + 1.430533832800 0.254540006637 + 1.215015520500 -0.362242228925 + 0.186697782800 0.389913838543 + 0.058570011100 0.807438636131 3 2 2 2 1 - 0.37473013390000 0.02108853820400 - 0.10460588350000 0.99977761205000 + 0.118629173100 0.122324768364 + 0.075773295300 0.992490126422 # -Ga qvSZP-gxTB-GTH-q21 q-vSZP-gxTB-GTH-q21 qvSZP-gxTB-UZH-q21 q-vSZP-gxTB-UZH-q21 qvSZP-gxTB-q21 q-vSZP-gxTB-q21 +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 - 3.21145922940000 0.18847356154000 - 1.74379249290000 -0.50145224301200 - 0.17947099860000 0.23015293940700 - 0.20029249870000 0.58054293159000 - 0.06788946450000 0.56835103029900 + 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 - 1.08708963140000 -0.30486043941300 - 0.80201922290000 0.28785022763800 - 0.20221210010000 0.43781968992400 - 0.06909929840000 0.79530891988300 + 1.430533832800 0.254540006637 + 1.215015520500 -0.362242228925 + 0.186697782800 0.389913838543 + 0.058570011100 0.807438636131 3 2 2 2 1 - 0.37473013390000 0.02108853820400 - 0.10460588350000 0.99977761205000 + 0.118629173100 0.122324768364 + 0.075773295300 0.992490126422 # -Ge qvSZP-gxTB-GTH-q4 q-vSZP-gxTB-GTH-q4 qvSZP-gxTB-UZH-q4 q-vSZP-gxTB-UZH-q4 qvSZP-gxTB-q4 q-vSZP-gxTB-q4 +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 - 3.22675024770000 0.23628707872200 - 1.90632188170000 -0.56181601553700 - 0.28535273180000 0.23296666731000 - 0.19436434790000 0.70205491571100 - 0.07210499840000 0.13724870288200 - 0.06034009510000 0.25007879142600 + 2.250972003500 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 - 1.20929997560000 -0.34523794980200 - 0.80405678350000 0.32339440159100 - 0.22902178710000 0.67185107414600 - 0.07971274710000 0.45007706015000 - 0.07370947460000 0.34967641203200 + 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 - 0.38376338640000 0.28824605037100 - 0.13769251600000 0.95755637664100 + 0.196347768200 0.461394545577 + 0.089876156600 0.887195059337 # -Ge qvSZP-gxTB-GTH-q14 q-vSZP-gxTB-GTH-q14 qvSZP-gxTB-UZH-q14 q-vSZP-gxTB-UZH-q14 qvSZP-gxTB-q14 q-vSZP-gxTB-q14 +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 - 3.22675024770000 0.23628707872200 - 1.90632188170000 -0.56181601553700 - 0.28535273180000 0.23296666731000 - 0.19436434790000 0.70205491571100 - 0.07210499840000 0.13724870288200 - 0.06034009510000 0.25007879142600 + 2.250972003500 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 - 1.20929997560000 -0.34523794980200 - 0.80405678350000 0.32339440159100 - 0.22902178710000 0.67185107414600 - 0.07971274710000 0.45007706015000 - 0.07370947460000 0.34967641203200 + 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 - 0.38376338640000 0.28824605037100 - 0.13769251600000 0.95755637664100 + 0.196347768200 0.461394545577 + 0.089876156600 0.887195059337 # -Ge qvSZP-gxTB-GTH-q22 q-vSZP-gxTB-GTH-q22 qvSZP-gxTB-UZH-q22 q-vSZP-gxTB-UZH-q22 qvSZP-gxTB-q22 q-vSZP-gxTB-q22 +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 - 3.22675024770000 0.23628707872200 - 1.90632188170000 -0.56181601553700 - 0.28535273180000 0.23296666731000 - 0.19436434790000 0.70205491571100 - 0.07210499840000 0.13724870288200 - 0.06034009510000 0.25007879142600 + 2.250972003500 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 - 1.20929997560000 -0.34523794980200 - 0.80405678350000 0.32339440159100 - 0.22902178710000 0.67185107414600 - 0.07971274710000 0.45007706015000 - 0.07370947460000 0.34967641203200 + 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 - 0.38376338640000 0.28824605037100 - 0.13769251600000 0.95755637664100 + 0.196347768200 0.461394545577 + 0.089876156600 0.887195059337 # -As qvSZP-gxTB-GTH-q5 q-vSZP-gxTB-GTH-q5 qvSZP-gxTB-UZH-q5 q-vSZP-gxTB-UZH-q5 qvSZP-gxTB-q5 q-vSZP-gxTB-q5 +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 - 3.41992692060000 0.18104175281600 - 1.88408968040000 -0.54521317081900 - 0.36444200760000 0.34699625388600 - 0.22155504650000 0.68744766410800 - 0.12796428770000 0.09517998368200 - 0.07069253170000 0.26060806148500 + 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 - 1.34213397640000 -0.44366721323600 - 0.96079644550000 0.40255101106500 - 0.33348292270000 0.47987429433400 - 0.17020277670000 0.55188841191000 - 0.06597501130000 0.32596308046600 + 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 - 0.28613829570000 0.92321010788800 - 0.08028413150000 0.38429558505600 + 0.187916690100 0.946904508745 + 0.155191307700 0.321514931720 # -As qvSZP-gxTB-GTH-q15 q-vSZP-gxTB-GTH-q15 qvSZP-gxTB-UZH-q15 q-vSZP-gxTB-UZH-q15 qvSZP-gxTB-q15 q-vSZP-gxTB-q15 +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 - 3.41992692060000 0.18104175281600 - 1.88408968040000 -0.54521317081900 - 0.36444200760000 0.34699625388600 - 0.22155504650000 0.68744766410800 - 0.12796428770000 0.09517998368200 - 0.07069253170000 0.26060806148500 + 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 - 1.34213397640000 -0.44366721323600 - 0.96079644550000 0.40255101106500 - 0.33348292270000 0.47987429433400 - 0.17020277670000 0.55188841191000 - 0.06597501130000 0.32596308046600 + 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 - 0.28613829570000 0.92321010788800 - 0.08028413150000 0.38429558505600 + 0.187916690100 0.946904508745 + 0.155191307700 0.321514931720 # -As qvSZP-gxTB-GTH-q23 q-vSZP-gxTB-GTH-q23 qvSZP-gxTB-UZH-q23 q-vSZP-gxTB-UZH-q23 qvSZP-gxTB-q23 q-vSZP-gxTB-q23 +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 - 3.41992692060000 0.18104175281600 - 1.88408968040000 -0.54521317081900 - 0.36444200760000 0.34699625388600 - 0.22155504650000 0.68744766410800 - 0.12796428770000 0.09517998368200 - 0.07069253170000 0.26060806148500 + 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 - 1.34213397640000 -0.44366721323600 - 0.96079644550000 0.40255101106500 - 0.33348292270000 0.47987429433400 - 0.17020277670000 0.55188841191000 - 0.06597501130000 0.32596308046600 + 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 - 0.28613829570000 0.92321010788800 - 0.08028413150000 0.38429558505600 + 0.187916690100 0.946904508745 + 0.155191307700 0.321514931720 # -Se qvSZP-gxTB-GTH-q6 q-vSZP-gxTB-GTH-q6 qvSZP-gxTB-UZH-q6 q-vSZP-gxTB-UZH-q6 qvSZP-gxTB-q6 q-vSZP-gxTB-q6 +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 - 3.70053595760000 0.23070379028500 - 2.18818255460000 -0.58722903290600 - 0.35689049230000 0.67542395295100 - 0.18960101000000 0.33887197410200 - 0.12925091700000 0.14808520858600 - 0.06875528530000 0.09474631395000 + 2.267470562600 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 - 1.46204974300000 -0.36768889971900 - 1.03007925240000 0.36964854218300 - 0.36828205950000 0.57338550609100 - 0.18510167860000 0.55889309680700 - 0.08024330620000 0.29501253538300 + 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 - 0.31539791360000 0.95558890318300 - 0.11127998940000 0.29470298287200 + 0.188241233000 0.917785961360 + 0.041288014700 0.397075470320 # -Se qvSZP-gxTB-GTH-q16 q-vSZP-gxTB-GTH-q16 qvSZP-gxTB-UZH-q16 q-vSZP-gxTB-UZH-q16 qvSZP-gxTB-q16 q-vSZP-gxTB-q16 +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 - 3.70053595760000 0.23070379028500 - 2.18818255460000 -0.58722903290600 - 0.35689049230000 0.67542395295100 - 0.18960101000000 0.33887197410200 - 0.12925091700000 0.14808520858600 - 0.06875528530000 0.09474631395000 + 2.267470562600 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 - 1.46204974300000 -0.36768889971900 - 1.03007925240000 0.36964854218300 - 0.36828205950000 0.57338550609100 - 0.18510167860000 0.55889309680700 - 0.08024330620000 0.29501253538300 + 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 - 0.31539791360000 0.95558890318300 - 0.11127998940000 0.29470298287200 + 0.188241233000 0.917785961360 + 0.041288014700 0.397075470320 # -Se qvSZP-gxTB-GTH-q24 q-vSZP-gxTB-GTH-q24 qvSZP-gxTB-UZH-q24 q-vSZP-gxTB-UZH-q24 qvSZP-gxTB-q24 q-vSZP-gxTB-q24 +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 - 3.70053595760000 0.23070379028500 - 2.18818255460000 -0.58722903290600 - 0.35689049230000 0.67542395295100 - 0.18960101000000 0.33887197410200 - 0.12925091700000 0.14808520858600 - 0.06875528530000 0.09474631395000 + 2.267470562600 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 - 1.46204974300000 -0.36768889971900 - 1.03007925240000 0.36964854218300 - 0.36828205950000 0.57338550609100 - 0.18510167860000 0.55889309680700 - 0.08024330620000 0.29501253538300 + 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 - 0.31539791360000 0.95558890318300 - 0.11127998940000 0.29470298287200 + 0.188241233000 0.917785961360 + 0.041288014700 0.397075470320 # -Br qvSZP-gxTB-GTH-q7 q-vSZP-gxTB-GTH-q7 qvSZP-gxTB-UZH-q7 q-vSZP-gxTB-UZH-q7 qvSZP-gxTB-q7 q-vSZP-gxTB-q7 +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 - 4.60189818170000 0.14010688443400 - 2.26959130830000 -0.53075749474900 - 0.42951414190000 0.69494803351600 - 0.24344077900000 0.38332362401300 - 0.14234781570000 0.25208790864900 - 0.07666277770000 0.07230808392800 + 2.592798716700 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 - 1.76797755630000 -0.39877879755900 - 1.31867159210000 0.35167293915300 - 0.46875699250000 0.55209836952400 - 0.20873381130000 0.57721110440300 - 0.09013065570000 0.28163157814400 + 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 - 0.45244375370000 0.72095570451600 - 0.18097419520000 0.69298114846300 + 0.245896382400 0.886303517865 + 0.122970515700 0.463104819905 # -Br qvSZP-gxTB-GTH-q17 q-vSZP-gxTB-GTH-q17 qvSZP-gxTB-UZH-q17 q-vSZP-gxTB-UZH-q17 qvSZP-gxTB-q17 q-vSZP-gxTB-q17 +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 - 4.60189818170000 0.14010688443400 - 2.26959130830000 -0.53075749474900 - 0.42951414190000 0.69494803351600 - 0.24344077900000 0.38332362401300 - 0.14234781570000 0.25208790864900 - 0.07666277770000 0.07230808392800 + 2.592798716700 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 - 1.76797755630000 -0.39877879755900 - 1.31867159210000 0.35167293915300 - 0.46875699250000 0.55209836952400 - 0.20873381130000 0.57721110440300 - 0.09013065570000 0.28163157814400 + 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 - 0.45244375370000 0.72095570451600 - 0.18097419520000 0.69298114846300 + 0.245896382400 0.886303517865 + 0.122970515700 0.463104819905 # -Br qvSZP-gxTB-GTH-q25 q-vSZP-gxTB-GTH-q25 qvSZP-gxTB-UZH-q25 q-vSZP-gxTB-UZH-q25 qvSZP-gxTB-q25 q-vSZP-gxTB-q25 +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 - 4.60189818170000 0.14010688443400 - 2.26959130830000 -0.53075749474900 - 0.42951414190000 0.69494803351600 - 0.24344077900000 0.38332362401300 - 0.14234781570000 0.25208790864900 - 0.07666277770000 0.07230808392800 + 2.592798716700 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 - 1.76797755630000 -0.39877879755900 - 1.31867159210000 0.35167293915300 - 0.46875699250000 0.55209836952400 - 0.20873381130000 0.57721110440300 - 0.09013065570000 0.28163157814400 + 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 - 0.45244375370000 0.72095570451600 - 0.18097419520000 0.69298114846300 + 0.245896382400 0.886303517865 + 0.122970515700 0.463104819905 # -Kr qvSZP-gxTB-GTH-q8 q-vSZP-gxTB-GTH-q8 qvSZP-gxTB-UZH-q8 q-vSZP-gxTB-UZH-q8 qvSZP-gxTB-q8 q-vSZP-gxTB-q8 +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 - 4.15491294770000 0.29041619810100 - 2.81685503500000 -0.61209991972800 - 0.46216168220000 0.66728574221500 - 0.22023126560000 0.28668774594100 - 0.16748834600000 0.11264911356000 - 0.06846113740000 0.02902019859500 + 2.674288582200 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 - 2.07873781570000 -0.34954703015600 - 1.48416754970000 0.29439732877800 - 0.56308221220000 0.55384647890100 - 0.25193559940000 0.63198515337500 - 0.10377806490000 0.29154061507700 + 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 - 0.48830894800000 0.60058612081600 - 0.17378947560000 0.79956007371700 + 0.204434748300 0.666761914729 + 0.067178627400 0.745270789087 # -Kr qvSZP-gxTB-GTH-q18 q-vSZP-gxTB-GTH-q18 qvSZP-gxTB-UZH-q18 q-vSZP-gxTB-UZH-q18 qvSZP-gxTB-q18 q-vSZP-gxTB-q18 +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 - 4.15491294770000 0.29041619810100 - 2.81685503500000 -0.61209991972800 - 0.46216168220000 0.66728574221500 - 0.22023126560000 0.28668774594100 - 0.16748834600000 0.11264911356000 - 0.06846113740000 0.02902019859500 + 2.674288582200 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 - 2.07873781570000 -0.34954703015600 - 1.48416754970000 0.29439732877800 - 0.56308221220000 0.55384647890100 - 0.25193559940000 0.63198515337500 - 0.10377806490000 0.29154061507700 + 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 - 0.48830894800000 0.60058612081600 - 0.17378947560000 0.79956007371700 + 0.204434748300 0.666761914729 + 0.067178627400 0.745270789087 # -Kr qvSZP-gxTB-GTH-q26 q-vSZP-gxTB-GTH-q26 qvSZP-gxTB-UZH-q26 q-vSZP-gxTB-UZH-q26 qvSZP-gxTB-q26 q-vSZP-gxTB-q26 +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 - 4.15491294770000 0.29041619810100 - 2.81685503500000 -0.61209991972800 - 0.46216168220000 0.66728574221500 - 0.22023126560000 0.28668774594100 - 0.16748834600000 0.11264911356000 - 0.06846113740000 0.02902019859500 + 2.674288582200 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 - 2.07873781570000 -0.34954703015600 - 1.48416754970000 0.29439732877800 - 0.56308221220000 0.55384647890100 - 0.25193559940000 0.63198515337500 - 0.10377806490000 0.29154061507700 + 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 - 0.48830894800000 0.60058612081600 - 0.17378947560000 0.79956007371700 + 0.204434748300 0.666761914729 + 0.067178627400 0.745270789087 # -Rb qvSZP-gxTB-GTH-q1 q-vSZP-gxTB-GTH-q1 qvSZP-gxTB-UZH-q1 q-vSZP-gxTB-UZH-q1 qvSZP-gxTB-q1 q-vSZP-gxTB-q1 - 2 - 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 -# -Rb qvSZP-gxTB-GTH-q9 q-vSZP-gxTB-GTH-q9 qvSZP-gxTB-UZH-q9 q-vSZP-gxTB-UZH-q9 qvSZP-gxTB-q9 q-vSZP-gxTB-q9 - 2 - 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 -# -Sr qvSZP-gxTB-GTH-q2 q-vSZP-gxTB-GTH-q2 qvSZP-gxTB-UZH-q2 q-vSZP-gxTB-UZH-q2 qvSZP-gxTB-q2 q-vSZP-gxTB-q2 +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 - 0.63477289470000 0.22165738891000 - 0.38220665460000 -0.54098373321700 - 0.05409543430000 0.71393356550000 - 0.02854686190000 0.38536147496600 + 0.345891827600 0.545862936625 + 0.290627997900 -0.707110546857 + 0.022917173200 0.379778801580 + 0.017246394300 0.240408799366 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 + 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 # -Sr qvSZP-gxTB-GTH-q10 q-vSZP-gxTB-GTH-q10 qvSZP-gxTB-UZH-q10 q-vSZP-gxTB-UZH-q10 qvSZP-gxTB-q10 q-vSZP-gxTB-q10 +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 - 0.63477289470000 0.22165738891000 - 0.38220665460000 -0.54098373321700 - 0.05409543430000 0.71393356550000 - 0.02854686190000 0.38536147496600 + 0.345891827600 0.545862936625 + 0.290627997900 -0.707110546857 + 0.022917173200 0.379778801580 + 0.017246394300 0.240408799366 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 + 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 # -Y qvSZP-gxTB-GTH-q3 q-vSZP-gxTB-GTH-q3 qvSZP-gxTB-UZH-q3 q-vSZP-gxTB-UZH-q3 qvSZP-gxTB-q3 q-vSZP-gxTB-q3 +Ba 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 - 0.96128069650000 0.03555431025800 - 0.32189927790000 -0.42490072030100 - 0.10166671620000 0.41508084910500 - 0.02831812420000 0.03862579416200 - 0.03590720140000 0.80275226916000 + 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 - 0.33790830420000 -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 + 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 # -Y qvSZP-gxTB-GTH-q11 q-vSZP-gxTB-GTH-q11 qvSZP-gxTB-UZH-q11 q-vSZP-gxTB-UZH-q11 qvSZP-gxTB-q11 q-vSZP-gxTB-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-gxTB-GTH-q4 q-vSZP-gxTB-GTH-q4 qvSZP-gxTB-UZH-q4 q-vSZP-gxTB-UZH-q4 qvSZP-gxTB-q4 q-vSZP-gxTB-q4 - 3 - 1 0 0 5 1 - 0.50978798630000 0.11893094150600 - 0.34071631260000 -0.54695198673000 - 0.32247151620000 0.05671300930300 - 0.15647674090000 0.27752734611500 - 0.04848229880000 0.77875616344200 - 2 1 1 3 1 - 0.32159974080000 -0.14834285831400 - 0.13670384850000 0.21627570642000 - 0.05888689840000 0.96499700269000 - 3 2 2 6 1 - 9.94456667260000 -0.01218753910100 - 2.28206493810000 0.06870873570600 - 0.93519626650000 0.43976349433900 - 0.37798626490000 0.67628300265900 - 0.15569267000000 0.46881489934100 - 0.06333566170000 0.35297667493100 -# -Zr qvSZP-gxTB-GTH-q12 q-vSZP-gxTB-GTH-q12 qvSZP-gxTB-UZH-q12 q-vSZP-gxTB-UZH-q12 qvSZP-gxTB-q12 q-vSZP-gxTB-q12 - 3 - 1 0 0 5 1 - 0.50978798630000 0.11893094150600 - 0.34071631260000 -0.54695198673000 - 0.32247151620000 0.05671300930300 - 0.15647674090000 0.27752734611500 - 0.04848229880000 0.77875616344200 - 2 1 1 3 1 - 0.32159974080000 -0.14834285831400 - 0.13670384850000 0.21627570642000 - 0.05888689840000 0.96499700269000 - 3 2 2 6 1 - 9.94456667260000 -0.01218753910100 - 2.28206493810000 0.06870873570600 - 0.93519626650000 0.43976349433900 - 0.37798626490000 0.67628300265900 - 0.15569267000000 0.46881489934100 - 0.06333566170000 0.35297667493100 -# -Nb qvSZP-gxTB-GTH-q5 q-vSZP-gxTB-GTH-q5 qvSZP-gxTB-UZH-q5 q-vSZP-gxTB-UZH-q5 qvSZP-gxTB-q5 q-vSZP-gxTB-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-gxTB-GTH-q13 q-vSZP-gxTB-GTH-q13 qvSZP-gxTB-UZH-q13 q-vSZP-gxTB-UZH-q13 qvSZP-gxTB-q13 q-vSZP-gxTB-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-gxTB-GTH-q6 q-vSZP-gxTB-GTH-q6 qvSZP-gxTB-UZH-q6 q-vSZP-gxTB-UZH-q6 qvSZP-gxTB-q6 q-vSZP-gxTB-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-gxTB-GTH-q14 q-vSZP-gxTB-GTH-q14 qvSZP-gxTB-UZH-q14 q-vSZP-gxTB-UZH-q14 qvSZP-gxTB-q14 q-vSZP-gxTB-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-gxTB-GTH-q7 q-vSZP-gxTB-GTH-q7 qvSZP-gxTB-UZH-q7 q-vSZP-gxTB-UZH-q7 qvSZP-gxTB-q7 q-vSZP-gxTB-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-gxTB-GTH-q15 q-vSZP-gxTB-GTH-q15 qvSZP-gxTB-UZH-q15 q-vSZP-gxTB-UZH-q15 qvSZP-gxTB-q15 q-vSZP-gxTB-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-gxTB-GTH-q8 q-vSZP-gxTB-GTH-q8 qvSZP-gxTB-UZH-q8 q-vSZP-gxTB-UZH-q8 qvSZP-gxTB-q8 q-vSZP-gxTB-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-gxTB-GTH-q16 q-vSZP-gxTB-GTH-q16 qvSZP-gxTB-UZH-q16 q-vSZP-gxTB-UZH-q16 qvSZP-gxTB-q16 q-vSZP-gxTB-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-gxTB-GTH-q9 q-vSZP-gxTB-GTH-q9 qvSZP-gxTB-UZH-q9 q-vSZP-gxTB-UZH-q9 qvSZP-gxTB-q9 q-vSZP-gxTB-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-gxTB-GTH-q17 q-vSZP-gxTB-GTH-q17 qvSZP-gxTB-UZH-q17 q-vSZP-gxTB-UZH-q17 qvSZP-gxTB-q17 q-vSZP-gxTB-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-gxTB-GTH-q10 q-vSZP-gxTB-GTH-q10 qvSZP-gxTB-UZH-q10 q-vSZP-gxTB-UZH-q10 qvSZP-gxTB-q10 q-vSZP-gxTB-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-gxTB-GTH-q18 q-vSZP-gxTB-GTH-q18 qvSZP-gxTB-UZH-q18 q-vSZP-gxTB-UZH-q18 qvSZP-gxTB-q18 q-vSZP-gxTB-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-gxTB-GTH-q1 q-vSZP-gxTB-GTH-q1 qvSZP-gxTB-UZH-q1 q-vSZP-gxTB-UZH-q1 qvSZP-gxTB-q1 q-vSZP-gxTB-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-gxTB-GTH-q11 q-vSZP-gxTB-GTH-q11 qvSZP-gxTB-UZH-q11 q-vSZP-gxTB-UZH-q11 qvSZP-gxTB-q11 q-vSZP-gxTB-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-gxTB-GTH-q19 q-vSZP-gxTB-GTH-q19 qvSZP-gxTB-UZH-q19 q-vSZP-gxTB-UZH-q19 qvSZP-gxTB-q19 q-vSZP-gxTB-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-gxTB-GTH-q2 q-vSZP-gxTB-GTH-q2 qvSZP-gxTB-UZH-q2 q-vSZP-gxTB-UZH-q2 qvSZP-gxTB-q2 q-vSZP-gxTB-q2 - 2 - 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 -# -Cd qvSZP-gxTB-GTH-q12 q-vSZP-gxTB-GTH-q12 qvSZP-gxTB-UZH-q12 q-vSZP-gxTB-UZH-q12 qvSZP-gxTB-q12 q-vSZP-gxTB-q12 - 2 - 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 -# -Cd qvSZP-gxTB-GTH-q20 q-vSZP-gxTB-GTH-q20 qvSZP-gxTB-UZH-q20 q-vSZP-gxTB-UZH-q20 qvSZP-gxTB-q20 q-vSZP-gxTB-q20 - 2 - 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 -# -In qvSZP-gxTB-GTH-q3 q-vSZP-gxTB-GTH-q3 qvSZP-gxTB-UZH-q3 q-vSZP-gxTB-UZH-q3 qvSZP-gxTB-q3 q-vSZP-gxTB-q3 - 3 - 1 0 0 5 1 - 1.33129621510000 0.37007622394900 - 0.95316690450000 -0.69858983739200 - 0.31933246930000 0.16533505172200 - 0.14377391730000 0.44494351695800 - 0.06123043300000 0.38691784005100 - 2 1 1 4 1 - 1.44278430030000 0.24808283721800 - 1.20932969300000 -0.36256192542600 - 0.19218678270000 0.39525021492800 - 0.06112387380000 0.80670999975800 - 3 2 2 2 1 - 0.10366810140000 0.26898218611700 - 0.08021565660000 0.96314515186000 -# -In qvSZP-gxTB-GTH-q13 q-vSZP-gxTB-GTH-q13 qvSZP-gxTB-UZH-q13 q-vSZP-gxTB-UZH-q13 qvSZP-gxTB-q13 q-vSZP-gxTB-q13 - 3 - 1 0 0 5 1 - 1.33129621510000 0.37007622394900 - 0.95316690450000 -0.69858983739200 - 0.31933246930000 0.16533505172200 - 0.14377391730000 0.44494351695800 - 0.06123043300000 0.38691784005100 - 2 1 1 4 1 - 1.44278430030000 0.24808283721800 - 1.20932969300000 -0.36256192542600 - 0.19218678270000 0.39525021492800 - 0.06112387380000 0.80670999975800 - 3 2 2 2 1 - 0.10366810140000 0.26898218611700 - 0.08021565660000 0.96314515186000 -# -In qvSZP-gxTB-GTH-q21 q-vSZP-gxTB-GTH-q21 qvSZP-gxTB-UZH-q21 q-vSZP-gxTB-UZH-q21 qvSZP-gxTB-q21 q-vSZP-gxTB-q21 - 3 - 1 0 0 5 1 - 1.33129621510000 0.37007622394900 - 0.95316690450000 -0.69858983739200 - 0.31933246930000 0.16533505172200 - 0.14377391730000 0.44494351695800 - 0.06123043300000 0.38691784005100 - 2 1 1 4 1 - 1.44278430030000 0.24808283721800 - 1.20932969300000 -0.36256192542600 - 0.19218678270000 0.39525021492800 - 0.06112387380000 0.80670999975800 - 3 2 2 2 1 - 0.10366810140000 0.26898218611700 - 0.08021565660000 0.96314515186000 -# -Sn qvSZP-gxTB-GTH-q4 q-vSZP-gxTB-GTH-q4 qvSZP-gxTB-UZH-q4 q-vSZP-gxTB-UZH-q4 qvSZP-gxTB-q4 q-vSZP-gxTB-q4 - 3 - 1 0 0 6 1 - 2.27273274620000 0.21727954951700 - 1.20114512350000 -0.63399592494900 - 0.42135171330000 0.12154961760900 - 0.18088634450000 0.55182759674300 - 0.13353725260000 0.36162940602800 - 0.04881792940000 0.31745067512500 - 2 1 1 5 1 - 2.31081810350000 0.12615499450800 - 1.60148288420000 -0.27817392701700 - 0.21808519010000 0.73648206244600 - 0.08056280990000 0.49048283403100 - 0.05932887950000 0.35174556842200 - 3 2 2 2 1 - 0.19299553270000 0.56360947512500 - 0.08905280380000 0.82604137883600 -# -Sn qvSZP-gxTB-GTH-q14 q-vSZP-gxTB-GTH-q14 qvSZP-gxTB-UZH-q14 q-vSZP-gxTB-UZH-q14 qvSZP-gxTB-q14 q-vSZP-gxTB-q14 - 3 - 1 0 0 6 1 - 2.27273274620000 0.21727954951700 - 1.20114512350000 -0.63399592494900 - 0.42135171330000 0.12154961760900 - 0.18088634450000 0.55182759674300 - 0.13353725260000 0.36162940602800 - 0.04881792940000 0.31745067512500 - 2 1 1 5 1 - 2.31081810350000 0.12615499450800 - 1.60148288420000 -0.27817392701700 - 0.21808519010000 0.73648206244600 - 0.08056280990000 0.49048283403100 - 0.05932887950000 0.35174556842200 - 3 2 2 2 1 - 0.19299553270000 0.56360947512500 - 0.08905280380000 0.82604137883600 -# -Sn qvSZP-gxTB-GTH-q22 q-vSZP-gxTB-GTH-q22 qvSZP-gxTB-UZH-q22 q-vSZP-gxTB-UZH-q22 qvSZP-gxTB-q22 q-vSZP-gxTB-q22 - 3 - 1 0 0 6 1 - 2.27273274620000 0.21727954951700 - 1.20114512350000 -0.63399592494900 - 0.42135171330000 0.12154961760900 - 0.18088634450000 0.55182759674300 - 0.13353725260000 0.36162940602800 - 0.04881792940000 0.31745067512500 - 2 1 1 5 1 - 2.31081810350000 0.12615499450800 - 1.60148288420000 -0.27817392701700 - 0.21808519010000 0.73648206244600 - 0.08056280990000 0.49048283403100 - 0.05932887950000 0.35174556842200 - 3 2 2 2 1 - 0.19299553270000 0.56360947512500 - 0.08905280380000 0.82604137883600 -# -Sb qvSZP-gxTB-GTH-q5 q-vSZP-gxTB-GTH-q5 qvSZP-gxTB-UZH-q5 q-vSZP-gxTB-UZH-q5 qvSZP-gxTB-q5 q-vSZP-gxTB-q5 - 3 - 1 0 0 6 1 - 1.95064582550000 0.41873337023200 - 1.40101025280000 -0.73539747095600 - 0.33814462260000 0.15365944721200 - 0.22328078390000 0.25375117751900 - 0.14647522070000 0.41971961193200 - 0.05118286200000 0.14031210181100 - 2 1 1 5 1 - 2.06860516250000 0.16983966801800 - 1.38776705280000 -0.39529118734100 - 0.27841283000000 0.60340591806300 - 0.13257258180000 0.57903991466100 - 0.05593475140000 0.33987268153600 - 3 2 2 2 1 - 0.18577226730000 0.96499540006500 - 0.15652799070000 0.26226680661800 -# -Sb qvSZP-gxTB-GTH-q15 q-vSZP-gxTB-GTH-q15 qvSZP-gxTB-UZH-q15 q-vSZP-gxTB-UZH-q15 qvSZP-gxTB-q15 q-vSZP-gxTB-q15 - 3 - 1 0 0 6 1 - 1.95064582550000 0.41873337023200 - 1.40101025280000 -0.73539747095600 - 0.33814462260000 0.15365944721200 - 0.22328078390000 0.25375117751900 - 0.14647522070000 0.41971961193200 - 0.05118286200000 0.14031210181100 - 2 1 1 5 1 - 2.06860516250000 0.16983966801800 - 1.38776705280000 -0.39529118734100 - 0.27841283000000 0.60340591806300 - 0.13257258180000 0.57903991466100 - 0.05593475140000 0.33987268153600 - 3 2 2 2 1 - 0.18577226730000 0.96499540006500 - 0.15652799070000 0.26226680661800 -# -Sb qvSZP-gxTB-GTH-q23 q-vSZP-gxTB-GTH-q23 qvSZP-gxTB-UZH-q23 q-vSZP-gxTB-UZH-q23 qvSZP-gxTB-q23 q-vSZP-gxTB-q23 - 3 - 1 0 0 6 1 - 1.95064582550000 0.41873337023200 - 1.40101025280000 -0.73539747095600 - 0.33814462260000 0.15365944721200 - 0.22328078390000 0.25375117751900 - 0.14647522070000 0.41971961193200 - 0.05118286200000 0.14031210181100 - 2 1 1 5 1 - 2.06860516250000 0.16983966801800 - 1.38776705280000 -0.39529118734100 - 0.27841283000000 0.60340591806300 - 0.13257258180000 0.57903991466100 - 0.05593475140000 0.33987268153600 - 3 2 2 2 1 - 0.18577226730000 0.96499540006500 - 0.15652799070000 0.26226680661800 -# -Te qvSZP-gxTB-GTH-q6 q-vSZP-gxTB-GTH-q6 qvSZP-gxTB-UZH-q6 q-vSZP-gxTB-UZH-q6 qvSZP-gxTB-q6 q-vSZP-gxTB-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-gxTB-GTH-q16 q-vSZP-gxTB-GTH-q16 qvSZP-gxTB-UZH-q16 q-vSZP-gxTB-UZH-q16 qvSZP-gxTB-q16 q-vSZP-gxTB-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-gxTB-GTH-q24 q-vSZP-gxTB-GTH-q24 qvSZP-gxTB-UZH-q24 q-vSZP-gxTB-UZH-q24 qvSZP-gxTB-q24 q-vSZP-gxTB-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-gxTB-GTH-q7 q-vSZP-gxTB-GTH-q7 qvSZP-gxTB-UZH-q7 q-vSZP-gxTB-UZH-q7 qvSZP-gxTB-q7 q-vSZP-gxTB-q7 - 3 - 1 0 0 6 1 - 2.58297860250000 0.33316379351900 - 1.63520480030000 -0.73248616374200 - 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q-vSZPs-GTH-q7 qvSZPs-UZH-q7 q-vSZPs-UZH-q7 qvSZPs-q7 q-vSZPs-q7 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 + 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 - 0.45369635530000 -0.19191770247600 - 0.14873487780000 0.38860804062200 - 0.06405121780000 0.90119442199800 + 0.434510505800 -0.233039121082 + 0.204220871200 0.190727203065 + 0.119393547800 0.953580569253 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 + 7.059222535600 -0.023458186555 + 1.551407572600 0.043856626327 + 1.113755109700 0.521078647938 + 0.445844601800 0.726204552332 + 0.159895887200 0.445679594155 # -Re qvSZP-gxTB-GTH-q7 q-vSZP-gxTB-GTH-q7 qvSZP-gxTB-UZH-q7 q-vSZP-gxTB-UZH-q7 qvSZP-gxTB-q7 q-vSZP-gxTB-q7 +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 - 1.02582844750000 0.18683295116800 - 0.63703380640000 -0.56599184453800 - 0.13887562760000 0.62681878466300 - 0.05428069950000 0.18096955608200 - 0.04818640540000 0.46807575374000 + 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 - 0.40994598520000 -0.27450066235400 - 0.22605275390000 0.29141752669600 - 0.08984412260000 0.91636521731300 + 0.434510505800 -0.233039121082 + 0.204220871200 0.190727203065 + 0.119393547800 0.953580569253 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 + 7.059222535600 -0.023458186555 + 1.551407572600 0.043856626327 + 1.113755109700 0.521078647938 + 0.445844601800 0.726204552332 + 0.159895887200 0.445679594155 # -Re qvSZP-gxTB-GTH-q15 q-vSZP-gxTB-GTH-q15 qvSZP-gxTB-UZH-q15 q-vSZP-gxTB-UZH-q15 qvSZP-gxTB-q15 q-vSZP-gxTB-q15 +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 - 1.02582844750000 0.18683295116800 - 0.63703380640000 -0.56599184453800 - 0.13887562760000 0.62681878466300 - 0.05428069950000 0.18096955608200 - 0.04818640540000 0.46807575374000 + 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 - 0.40994598520000 -0.27450066235400 - 0.22605275390000 0.29141752669600 - 0.08984412260000 0.91636521731300 + 0.504424466700 -0.336065100242 + 0.160175249300 0.744227687392 + 0.064338280500 0.577222138971 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 + 6.837158000800 -0.030605820403 + 1.303884173000 0.523592466852 + 0.575329906800 0.655837304965 + 0.265888290900 0.453235720545 + 0.112377229800 0.298946522730 # -Os qvSZP-gxTB-GTH-q8 q-vSZP-gxTB-GTH-q8 qvSZP-gxTB-UZH-q8 q-vSZP-gxTB-UZH-q8 qvSZP-gxTB-q8 q-vSZP-gxTB-q8 +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 - 1.00310843760000 0.20325607403500 - 0.66276656110000 -0.56897652939800 - 0.14145988060000 0.66747720811400 - 0.05727144150000 0.32812363305600 - 0.02495725010000 0.28594009064900 + 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 - 0.50800638200000 -0.30261805213000 - 0.14736022710000 0.76679612637500 - 0.05681064580000 0.56607951305600 + 0.504424466700 -0.336065100242 + 0.160175249300 0.744227687392 + 0.064338280500 0.577222138971 3 2 2 5 1 - 6.82027610380000 -0.03027782880400 - 1.29491059390000 0.52923351606200 - 0.55316474350000 0.68393140028000 - 0.24268760050000 0.43574678885100 - 0.10304522810000 0.24770489352900 + 6.837158000800 -0.030605820403 + 1.303884173000 0.523592466852 + 0.575329906800 0.655837304965 + 0.265888290900 0.453235720545 + 0.112377229800 0.298946522730 # -Os qvSZP-gxTB-GTH-q16 q-vSZP-gxTB-GTH-q16 qvSZP-gxTB-UZH-q16 q-vSZP-gxTB-UZH-q16 qvSZP-gxTB-q16 q-vSZP-gxTB-q16 +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 - 1.00310843760000 0.20325607403500 - 0.66276656110000 -0.56897652939800 - 0.14145988060000 0.66747720811400 - 0.05727144150000 0.32812363305600 - 0.02495725010000 0.28594009064900 + 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 - 0.50800638200000 -0.30261805213000 - 0.14736022710000 0.76679612637500 - 0.05681064580000 0.56607951305600 + 0.448705043300 -0.462757515885 + 0.241858705700 0.526452680705 + 0.108175762700 0.713234222728 3 2 2 5 1 - 6.82027610380000 -0.03027782880400 - 1.29491059390000 0.52923351606200 - 0.55316474350000 0.68393140028000 - 0.24268760050000 0.43574678885100 - 0.10304522810000 0.24770489352900 + 8.402425523300 -0.022056277331 + 1.329828957500 0.590801668333 + 0.577761343100 0.649058090351 + 0.273438765200 0.403532127490 + 0.121061362600 0.257589453896 # -Ir qvSZP-gxTB-GTH-q9 q-vSZP-gxTB-GTH-q9 qvSZP-gxTB-UZH-q9 q-vSZP-gxTB-UZH-q9 qvSZP-gxTB-q9 q-vSZP-gxTB-q9 +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 - 1.00198171210000 0.19938182643800 - 0.62619772340000 -0.68891194125400 - 0.28650751430000 0.43396577484600 - 0.08883308890000 0.43010411084500 - 0.05725054570000 0.33515874534400 + 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 - 0.34693298850000 -0.59828385128200 - 0.28854725220000 0.65378293845900 - 0.07939564980000 0.46327562279500 + 0.448705043300 -0.462757515885 + 0.241858705700 0.526452680705 + 0.108175762700 0.713234222728 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 + 8.402425523300 -0.022056277331 + 1.329828957500 0.590801668333 + 0.577761343100 0.649058090351 + 0.273438765200 0.403532127490 + 0.121061362600 0.257589453896 # -Ir qvSZP-gxTB-GTH-q17 q-vSZP-gxTB-GTH-q17 qvSZP-gxTB-UZH-q17 q-vSZP-gxTB-UZH-q17 qvSZP-gxTB-q17 q-vSZP-gxTB-q17 +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 - 1.00198171210000 0.19938182643800 - 0.62619772340000 -0.68891194125400 - 0.28650751430000 0.43396577484600 - 0.08883308890000 0.43010411084500 - 0.05725054570000 0.33515874534400 + 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 - 0.34693298850000 -0.59828385128200 - 0.28854725220000 0.65378293845900 - 0.07939564980000 0.46327562279500 + 0.547932556800 -0.271255417523 + 0.148124765500 0.656464922878 + 0.055046113600 0.703899356084 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 + 8.476017664700 -0.026129113597 + 1.425761091600 0.588021546234 + 0.620329977400 0.655821221418 + 0.269675351300 0.431554839071 + 0.106042633600 0.192890842183 # -Pt qvSZP-gxTB-GTH-q10 q-vSZP-gxTB-GTH-q10 qvSZP-gxTB-UZH-q10 q-vSZP-gxTB-UZH-q10 qvSZP-gxTB-q10 q-vSZP-gxTB-q10 +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 - 1.31918976030000 0.13398828285700 - 0.74888584010000 -0.48391387140300 - 0.12534790120000 0.75794651940200 - 0.09047059290000 0.10488464449300 - 0.03577469810000 0.40297740655800 + 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 - 0.50729035410000 -0.25417775134500 - 0.15738793970000 0.64047796027600 - 0.05284649110000 0.72469417903200 + 0.547932556800 -0.271255417523 + 0.148124765500 0.656464922878 + 0.055046113600 0.703899356084 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 + 8.476017664700 -0.026129113597 + 1.425761091600 0.588021546234 + 0.620329977400 0.655821221418 + 0.269675351300 0.431554839071 + 0.106042633600 0.192890842183 # -Pt qvSZP-gxTB-GTH-q18 q-vSZP-gxTB-GTH-q18 qvSZP-gxTB-UZH-q18 q-vSZP-gxTB-UZH-q18 qvSZP-gxTB-q18 q-vSZP-gxTB-q18 +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 - 1.31918976030000 0.13398828285700 - 0.74888584010000 -0.48391387140300 - 0.12534790120000 0.75794651940200 - 0.09047059290000 0.10488464449300 - 0.03577469810000 0.40297740655800 + 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 - 0.50729035410000 -0.25417775134500 - 0.15738793970000 0.64047796027600 - 0.05284649110000 0.72469417903200 + 0.555119054400 -0.325479913579 + 0.182154764200 0.693935834511 + 0.067945967100 0.642273994054 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 + 8.872402737800 -0.027268424918 + 1.496889284300 0.632705667129 + 0.662873156300 0.635044137955 + 0.304430836400 0.401604671197 + 0.132425131800 0.185398497046 # -Au qvSZP-gxTB-GTH-q1 q-vSZP-gxTB-GTH-q1 qvSZP-gxTB-UZH-q1 q-vSZP-gxTB-UZH-q1 qvSZP-gxTB-q1 q-vSZP-gxTB-q1 +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 - 1.29213260630000 0.12214447686000 - 0.74241251970000 -0.48859399367400 - 0.14927265290000 0.73452652749300 - 0.05565194350000 0.06022203557400 - 0.04703711440000 0.45077790868500 + 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 - 0.50234367060000 -0.31297941678900 - 0.18026899590000 0.69764033544100 - 0.05596851990000 0.64447020647400 + 0.555119054400 -0.325479913579 + 0.182154764200 0.693935834511 + 0.067945967100 0.642273994054 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 + 8.872402737800 -0.027268424918 + 1.496889284300 0.632705667129 + 0.662873156300 0.635044137955 + 0.304430836400 0.401604671197 + 0.132425131800 0.185398497046 # -Au qvSZP-gxTB-GTH-q11 q-vSZP-gxTB-GTH-q11 qvSZP-gxTB-UZH-q11 q-vSZP-gxTB-UZH-q11 qvSZP-gxTB-q11 q-vSZP-gxTB-q11 +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 - 1.29213260630000 0.12214447686000 - 0.74241251970000 -0.48859399367400 - 0.14927265290000 0.73452652749300 - 0.05565194350000 0.06022203557400 - 0.04703711440000 0.45077790868500 + 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 - 0.50234367060000 -0.31297941678900 - 0.18026899590000 0.69764033544100 - 0.05596851990000 0.64447020647400 + 0.555119054400 -0.325479913579 + 0.182154764200 0.693935834511 + 0.067945967100 0.642273994054 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 + 8.872402737800 -0.027268424918 + 1.496889284300 0.632705667129 + 0.662873156300 0.635044137955 + 0.304430836400 0.401604671197 + 0.132425131800 0.185398497046 # -Au qvSZP-gxTB-GTH-q19 q-vSZP-gxTB-GTH-q19 qvSZP-gxTB-UZH-q19 q-vSZP-gxTB-UZH-q19 qvSZP-gxTB-q19 q-vSZP-gxTB-q19 +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 - 1.29213260630000 0.12214447686000 - 0.74241251970000 -0.48859399367400 - 0.14927265290000 0.73452652749300 - 0.05565194350000 0.06022203557400 - 0.04703711440000 0.45077790868500 + 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 - 0.50234367060000 -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-gxTB-GTH-q2 q-vSZP-gxTB-GTH-q2 qvSZP-gxTB-UZH-q2 q-vSZP-gxTB-UZH-q2 qvSZP-gxTB-q2 q-vSZP-gxTB-q2 - 2 - 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 -# -Hg qvSZP-gxTB-GTH-q12 q-vSZP-gxTB-GTH-q12 qvSZP-gxTB-UZH-q12 q-vSZP-gxTB-UZH-q12 qvSZP-gxTB-q12 q-vSZP-gxTB-q12 - 2 - 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 -# -Hg qvSZP-gxTB-GTH-q20 q-vSZP-gxTB-GTH-q20 qvSZP-gxTB-UZH-q20 q-vSZP-gxTB-UZH-q20 qvSZP-gxTB-q20 q-vSZP-gxTB-q20 - 2 - 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 -# -Tl qvSZP-gxTB-GTH-q3 q-vSZP-gxTB-GTH-q3 qvSZP-gxTB-UZH-q3 q-vSZP-gxTB-UZH-q3 qvSZP-gxTB-q3 q-vSZP-gxTB-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 + 0.601613834500 -0.149468360494 + 0.145553015900 0.651741556956 + 0.027750975800 0.743567180656 3 2 2 2 1 - 0.71738799340000 0.00475545710600 - 0.10220050900000 0.99998869275000 + 0.077746138900 0.567480920441 + 0.038545708800 0.823386546487 # -Tl qvSZP-gxTB-GTH-q13 q-vSZP-gxTB-GTH-q13 qvSZP-gxTB-UZH-q13 q-vSZP-gxTB-UZH-q13 qvSZP-gxTB-q13 q-vSZP-gxTB-q13 +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 - 1.39228012210000 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 + 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 - 0.71738799340000 0.00475545710600 - 0.10220050900000 0.99998869275000 + 0.077746138900 0.567480920441 + 0.038545708800 0.823386546487 # -Tl qvSZP-gxTB-GTH-q21 q-vSZP-gxTB-GTH-q21 qvSZP-gxTB-UZH-q21 q-vSZP-gxTB-UZH-q21 qvSZP-gxTB-q21 q-vSZP-gxTB-q21 +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 - 1.39228012210000 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 + 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 - 0.71738799340000 0.00475545710600 - 0.10220050900000 0.99998869275000 + 0.077746138900 0.567480920441 + 0.038545708800 0.823386546487 # -Pb qvSZP-gxTB-GTH-q4 q-vSZP-gxTB-GTH-q4 qvSZP-gxTB-UZH-q4 q-vSZP-gxTB-UZH-q4 qvSZP-gxTB-q4 q-vSZP-gxTB-q4 +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 - 1.42976809620000 0.30857989503200 - 1.03782141880000 -0.64583788476700 - 0.52020362420000 0.06827777950700 - 0.18625146920000 0.65297586326800 - 0.06270563120000 0.23797592692500 + 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 - 1.27489708170000 0.35878529704500 - 1.01166746420000 -0.58006369707300 - 0.22091876660000 0.54513575986900 - 0.07625823120000 0.43759989865500 - 0.05892151020000 0.21478489232700 + 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 - 0.20137193950000 0.04131775350100 - 0.08429800220000 0.99914605701400 + 0.203471584700 0.046189980861 + 0.084083059700 0.998932673241 # -Pb qvSZP-gxTB-GTH-q14 q-vSZP-gxTB-GTH-q14 qvSZP-gxTB-UZH-q14 q-vSZP-gxTB-UZH-q14 qvSZP-gxTB-q14 q-vSZP-gxTB-q14 +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 - 1.42976809620000 0.30857989503200 - 1.03782141880000 -0.64583788476700 - 0.52020362420000 0.06827777950700 - 0.18625146920000 0.65297586326800 - 0.06270563120000 0.23797592692500 + 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 - 1.27489708170000 0.35878529704500 - 1.01166746420000 -0.58006369707300 - 0.22091876660000 0.54513575986900 - 0.07625823120000 0.43759989865500 - 0.05892151020000 0.21478489232700 + 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 - 0.20137193950000 0.04131775350100 - 0.08429800220000 0.99914605701400 + 0.203471584700 0.046189980861 + 0.084083059700 0.998932673241 # -Pb qvSZP-gxTB-GTH-q22 q-vSZP-gxTB-GTH-q22 qvSZP-gxTB-UZH-q22 q-vSZP-gxTB-UZH-q22 qvSZP-gxTB-q22 q-vSZP-gxTB-q22 +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 - 1.42976809620000 0.30857989503200 - 1.03782141880000 -0.64583788476700 - 0.52020362420000 0.06827777950700 - 0.18625146920000 0.65297586326800 - 0.06270563120000 0.23797592692500 + 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 - 1.27489708170000 0.35878529704500 - 1.01166746420000 -0.58006369707300 - 0.22091876660000 0.54513575986900 - 0.07625823120000 0.43759989865500 - 0.05892151020000 0.21478489232700 + 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 - 0.20137193950000 0.04131775350100 - 0.08429800220000 0.99914605701400 + 0.203471584700 0.046189980861 + 0.084083059700 0.998932673241 # -Bi qvSZP-gxTB-GTH-q5 q-vSZP-gxTB-GTH-q5 qvSZP-gxTB-UZH-q5 q-vSZP-gxTB-UZH-q5 qvSZP-gxTB-q5 q-vSZP-gxTB-q5 +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 - 1.56142573410000 0.08238774674500 - 1.00781416170000 -0.47960661199000 - 0.40215032810000 0.15251403607500 - 0.18766987990000 0.82066004764200 - 0.17106073820000 0.11009062993500 - 0.05522238950000 0.23308016888100 + 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 - 1.36845752530000 0.48168567818500 - 1.19026877850000 -0.65405033622100 - 0.28823325190000 0.29618890828200 - 0.14667452270000 0.33163651159900 - 0.06164429840000 0.37747373406100 + 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 - 0.12434624900000 0.13461021656700 - 0.11224977760000 0.99089862730500 + 0.072460003700 0.984489152796 + 0.034695634100 0.175445455990 # -Bi qvSZP-gxTB-GTH-q15 q-vSZP-gxTB-GTH-q15 qvSZP-gxTB-UZH-q15 q-vSZP-gxTB-UZH-q15 qvSZP-gxTB-q15 q-vSZP-gxTB-q15 +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 - 1.56142573410000 0.08238774674500 - 1.00781416170000 -0.47960661199000 - 0.40215032810000 0.15251403607500 - 0.18766987990000 0.82066004764200 - 0.17106073820000 0.11009062993500 - 0.05522238950000 0.23308016888100 + 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 - 1.36845752530000 0.48168567818500 - 1.19026877850000 -0.65405033622100 - 0.28823325190000 0.29618890828200 - 0.14667452270000 0.33163651159900 - 0.06164429840000 0.37747373406100 + 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 - 0.12434624900000 0.13461021656700 - 0.11224977760000 0.99089862730500 + 0.072460003700 0.984489152796 + 0.034695634100 0.175445455990 # -Bi qvSZP-gxTB-GTH-q23 q-vSZP-gxTB-GTH-q23 qvSZP-gxTB-UZH-q23 q-vSZP-gxTB-UZH-q23 qvSZP-gxTB-q23 q-vSZP-gxTB-q23 +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 - 1.56142573410000 0.08238774674500 - 1.00781416170000 -0.47960661199000 - 0.40215032810000 0.15251403607500 - 0.18766987990000 0.82066004764200 - 0.17106073820000 0.11009062993500 - 0.05522238950000 0.23308016888100 + 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 - 1.36845752530000 0.48168567818500 - 1.19026877850000 -0.65405033622100 - 0.28823325190000 0.29618890828200 - 0.14667452270000 0.33163651159900 - 0.06164429840000 0.37747373406100 + 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 - 0.12434624900000 0.13461021656700 - 0.11224977760000 0.99089862730500 + 0.072460003700 0.984489152796 + 0.034695634100 0.175445455990 # -Po qvSZP-gxTB-GTH-q6 q-vSZP-gxTB-GTH-q6 qvSZP-gxTB-UZH-q6 q-vSZP-gxTB-UZH-q6 qvSZP-gxTB-q6 q-vSZP-gxTB-q6 +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 - 1.79912704660000 0.40107282727400 - 1.35498824540000 -0.72958202082500 - 0.69429603540000 0.07345398084700 - 0.25326947000000 0.51505618097300 - 0.14654033610000 0.15275586308200 - 0.07280716730000 0.11330468456800 + 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 - 1.65911854480000 0.22967791606200 - 1.24160406240000 -0.44698642959200 - 0.25134933270000 0.70533580313000 - 0.14325537550000 0.24956389200300 - 0.07617384360000 0.43320948196600 + 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 - 0.15970433440000 0.81247650823800 - 0.04251270670000 0.58299393098100 + 0.156413929200 0.745132599494 + 0.042487880400 0.666916343457 # -Po qvSZP-gxTB-GTH-q16 q-vSZP-gxTB-GTH-q16 qvSZP-gxTB-UZH-q16 q-vSZP-gxTB-UZH-q16 qvSZP-gxTB-q16 q-vSZP-gxTB-q16 +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 - 1.79912704660000 0.40107282727400 - 1.35498824540000 -0.72958202082500 - 0.69429603540000 0.07345398084700 - 0.25326947000000 0.51505618097300 - 0.14654033610000 0.15275586308200 - 0.07280716730000 0.11330468456800 + 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 - 1.65911854480000 0.22967791606200 - 1.24160406240000 -0.44698642959200 - 0.25134933270000 0.70533580313000 - 0.14325537550000 0.24956389200300 - 0.07617384360000 0.43320948196600 + 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 - 0.15970433440000 0.81247650823800 - 0.04251270670000 0.58299393098100 + 0.156413929200 0.745132599494 + 0.042487880400 0.666916343457 # -Po qvSZP-gxTB-GTH-q24 q-vSZP-gxTB-GTH-q24 qvSZP-gxTB-UZH-q24 q-vSZP-gxTB-UZH-q24 qvSZP-gxTB-q24 q-vSZP-gxTB-q24 +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 - 1.79912704660000 0.40107282727400 - 1.35498824540000 -0.72958202082500 - 0.69429603540000 0.07345398084700 - 0.25326947000000 0.51505618097300 - 0.14654033610000 0.15275586308200 - 0.07280716730000 0.11330468456800 + 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 - 1.65911854480000 0.22967791606200 - 1.24160406240000 -0.44698642959200 - 0.25134933270000 0.70533580313000 - 0.14325537550000 0.24956389200300 - 0.07617384360000 0.43320948196600 + 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 - 0.15970433440000 0.81247650823800 - 0.04251270670000 0.58299393098100 + 0.156413929200 0.745132599494 + 0.042487880400 0.666916343457 # -At qvSZP-gxTB-GTH-q7 q-vSZP-gxTB-GTH-q7 qvSZP-gxTB-UZH-q7 q-vSZP-gxTB-UZH-q7 qvSZP-gxTB-q7 q-vSZP-gxTB-q7 +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 - 1.94779039970000 0.33421279694800 - 1.30245711930000 -0.75425852500800 - 0.55951783310000 0.06319223850900 - 0.38710545250000 0.29987446714300 - 0.23081056470000 0.42751267006100 - 0.10602202780000 0.20666602453000 + 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 - 1.92586205840000 0.10874126700900 - 1.22353578170000 -0.33206586622700 - 0.33079978930000 0.60448667004900 - 0.14594411390000 0.65566704975300 - 0.06620879390000 0.28740943432300 + 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 - 0.17868598020000 0.37366956881200 - 0.16953302340000 0.92756188653000 + 0.190850370300 0.370332302836 + 0.164320129400 0.928899340874 # -At qvSZP-gxTB-GTH-q17 q-vSZP-gxTB-GTH-q17 qvSZP-gxTB-UZH-q17 q-vSZP-gxTB-UZH-q17 qvSZP-gxTB-q17 q-vSZP-gxTB-q17 +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 - 1.94779039970000 0.33421279694800 - 1.30245711930000 -0.75425852500800 - 0.55951783310000 0.06319223850900 - 0.38710545250000 0.29987446714300 - 0.23081056470000 0.42751267006100 - 0.10602202780000 0.20666602453000 + 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 - 1.92586205840000 0.10874126700900 - 1.22353578170000 -0.33206586622700 - 0.33079978930000 0.60448667004900 - 0.14594411390000 0.65566704975300 - 0.06620879390000 0.28740943432300 + 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 - 0.17868598020000 0.37366956881200 - 0.16953302340000 0.92756188653000 + 0.190850370300 0.370332302836 + 0.164320129400 0.928899340874 # -At qvSZP-gxTB-GTH-q25 q-vSZP-gxTB-GTH-q25 qvSZP-gxTB-UZH-q25 q-vSZP-gxTB-UZH-q25 qvSZP-gxTB-q25 q-vSZP-gxTB-q25 +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 - 1.94779039970000 0.33421279694800 - 1.30245711930000 -0.75425852500800 - 0.55951783310000 0.06319223850900 - 0.38710545250000 0.29987446714300 - 0.23081056470000 0.42751267006100 - 0.10602202780000 0.20666602453000 + 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 - 1.92586205840000 0.10874126700900 - 1.22353578170000 -0.33206586622700 - 0.33079978930000 0.60448667004900 - 0.14594411390000 0.65566704975300 - 0.06620879390000 0.28740943432300 + 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 - 0.17868598020000 0.37366956881200 - 0.16953302340000 0.92756188653000 + 0.190850370300 0.370332302836 + 0.164320129400 0.928899340874 # -Rn qvSZP-gxTB-GTH-q8 q-vSZP-gxTB-GTH-q8 qvSZP-gxTB-UZH-q8 q-vSZP-gxTB-UZH-q8 qvSZP-gxTB-q8 q-vSZP-gxTB-q8 +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 - 2.03736572450000 0.37897428245600 - 1.49784992610000 -0.71591085044200 - 0.35026762340000 0.52762673785000 - 0.20678873590000 0.05713605401100 - 0.15467602790000 0.24366218278000 - 0.04692411260000 0.05314494309800 + 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 - 1.64982231620000 0.30926647646000 - 1.38553079290000 -0.49114996424000 - 0.38795748310000 0.47807350525100 - 0.16036787510000 0.63419940994400 - 0.05236551240000 0.17989661244400 + 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 - 0.18246946560000 0.43027309987900 - 0.04555652620000 0.90269876455000 + 0.160481402000 0.002033648499 + 0.024349518000 0.999997932135 # -Rn qvSZP-gxTB-GTH-q18 q-vSZP-gxTB-GTH-q18 qvSZP-gxTB-UZH-q18 q-vSZP-gxTB-UZH-q18 qvSZP-gxTB-q18 q-vSZP-gxTB-q18 +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 - 2.03736572450000 0.37897428245600 - 1.49784992610000 -0.71591085044200 - 0.35026762340000 0.52762673785000 - 0.20678873590000 0.05713605401100 - 0.15467602790000 0.24366218278000 - 0.04692411260000 0.05314494309800 + 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 - 1.64982231620000 0.30926647646000 - 1.38553079290000 -0.49114996424000 - 0.38795748310000 0.47807350525100 - 0.16036787510000 0.63419940994400 - 0.05236551240000 0.17989661244400 + 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 - 0.18246946560000 0.43027309987900 - 0.04555652620000 0.90269876455000 + 0.160481402000 0.002033648499 + 0.024349518000 0.999997932135 # -Rn qvSZP-gxTB-GTH-q26 q-vSZP-gxTB-GTH-q26 qvSZP-gxTB-UZH-q26 q-vSZP-gxTB-UZH-q26 qvSZP-gxTB-q26 q-vSZP-gxTB-q26 +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 - 2.03736572450000 0.37897428245600 - 1.49784992610000 -0.71591085044200 - 0.35026762340000 0.52762673785000 - 0.20678873590000 0.05713605401100 - 0.15467602790000 0.24366218278000 - 0.04692411260000 0.05314494309800 + 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 - 1.64982231620000 0.30926647646000 - 1.38553079290000 -0.49114996424000 - 0.38795748310000 0.47807350525100 - 0.16036787510000 0.63419940994400 - 0.05236551240000 0.17989661244400 + 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 - 0.18246946560000 0.43027309987900 - 0.04555652620000 0.90269876455000 + 0.160481402000 0.002033648499 + 0.024349518000 0.999997932135 # # ---- PTB vDZP orbital basis for UZH GTH potentials ----