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cp2k/data/BASIS_MOLOPT
Eisuke Kawashima 40b9ef4da9 Fix typo
2020-03-12 16:48:53 +01:00

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# =================================================================================================================================================================
#
# This is a library of molecularly optimised basis functions as described in the paper:
#
# Gaussian basis sets for accurate calculations on molecular systems
# in gas and condensed phases
#
# Joost VandeVondele and Juerg Hutter
# J. Chem. Phys. 127, 114105 (2007)
#
# URL: http://link.aip.org/link/?JCP/127/114105
# DOI: 10.1063/1.2770708
#
# In this work, we have shown that accurate basis sets (e.g. small BSSE, close to the basis set limit)
# but well conditioned (and thus suitable for a wide variety of chemical environments, i.e. gas and condensed phases)
# can be derived by optimising highly contracted family basis sets, including diffuse exponents, on molecular systems.
# Typically, these basis sets outperform split valence basis sets of similar size. For small gas-phase systems (including QMMM)
# or large systems (thousands of atoms) their cost is moderate, whereas the diffuse nature of the basis set increases the computational
# for medium size condensed phase systems.
#
# This file contains the molecularly optimised basis sets for the elements H , C , N , O , F , Si , P , S , Cl
# as discussed in the paper (SZV-MOLOPT-GTH, DZVP-MOLOPT-GTH, TZVP-MOLOPT-GTH, TZV2P-MOLOPT-GTH, TZV2PX-MOLOPT-GTH).
#
# Usage hint : 'NGRIDS 5' (section &MGRID) will deal more efficiently (2x speedup) with the diffuse nature of the basis.
#
# In addition to the basis sets discussed in the paper above, we have generated with the same procedure
# variants of these basis sets using less and thus less diffuse primitives (based on the atomic code being with 1mHt of the basis set limit)
# These are the SZV-MOLOPT-SR-GTH and DZVP-MOLOPT-SR-GTH (Shorter Range) basis sets for most of the periodic table
# These basis sets reduce the cost for medium size condensed phase systems, while most properties are only slightly affected.
# Most affected is BSSE, which increases to 0.32, 0.16, 0.31, 0.24 from 0.23, 0.11, 0.41, 0.20 kcal/mol (DZVP-MOLOPT-SR-GTH vs. DZVP-MOLOPT-GTH),
# while for a box with 64 molecules timings are 25 and 111 s respectively.
#
#
# the -qXX documents the valence of the pseudo corresponding to the basis set. Of course, a matching valence in basis and pseudo is required.
#
#
# =================================================================================================================================================================
#
# Basis set format:
#
# Element symbol Name of the basis set Alias names
# nset (repeat the following block of lines nset times)
# n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)
# a(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1) c(1,l,nshell(l)), l=lmin,lmax
# a(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1) c(2,l,nshell(l)), l=lmin,lmax
# . . . . .
# . . . . .
# . . . . .
# a(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax
# a(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1) c(nexp,l,nshell(l)), l=lmin,lmax
#
#
# nset : Number of exponent sets
# n : Principle quantum number (only for orbital label printing)
# lmax : Maximum angular momentum quantum number l
# lmin : Minimum angular momentum quantum number l
# nshell(l): Number of shells for angular momentum quantum number l
# a : Exponent
# c : Contraction coefficient
#
H SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q1
1
2 0 0 7 1
11.478000339908 0.024916243200
3.700758562763 0.079825490000
1.446884268432 0.128862675300
0.716814589696 0.379448894600
0.247918564176 0.324552432600
0.066918004004 0.037148121400
0.021708243634 -0.001125195500
H DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q1
1
2 0 1 7 2 1
11.478000339908 0.024916243200 -0.012512421400 0.024510918200
3.700758562763 0.079825490000 -0.056449071100 0.058140794100
1.446884268432 0.128862675300 0.011242684700 0.444709498500
0.716814589696 0.379448894600 -0.418587548300 0.646207973100
0.247918564176 0.324552432600 0.590363216700 0.803385018200
0.066918004004 0.037148121400 0.438703133000 0.892971208700
0.021708243634 -0.001125195500 -0.059693171300 0.120101316500
H TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q1
1
2 0 1 7 3 1
11.478000339908 0.024916243200 -0.012512421400 -0.013929731000 0.024510918200
3.700758562763 0.079825490000 -0.056449071100 0.003035027400 0.058140794100
1.446884268432 0.128862675300 0.011242684700 -0.295875900100 0.444709498500
0.716814589696 0.379448894600 -0.418587548300 0.688608603400 0.646207973100
0.247918564176 0.324552432600 0.590363216700 -0.228296404800 0.803385018200
0.066918004004 0.037148121400 0.438703133000 -0.099863944100 0.892971208700
0.021708243634 -0.001125195500 -0.059693171300 0.035435150600 0.120101316500
H TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q1
1
2 0 1 7 3 2
11.478000339908 0.024916243200 -0.012512421400 -0.013929731000 0.024510918200 -0.016497254600
3.700758562763 0.079825490000 -0.056449071100 0.003035027400 0.058140794100 -0.023524900100
1.446884268432 0.128862675300 0.011242684700 -0.295875900100 0.444709498500 -0.484890807700
0.716814589696 0.379448894600 -0.418587548300 0.688608603400 0.646207973100 0.581651597400
0.247918564176 0.324552432600 0.590363216700 -0.228296404800 0.803385018200 -0.302708265200
0.066918004004 0.037148121400 0.438703133000 -0.099863944100 0.892971208700 0.037586403600
0.021708243634 -0.001125195500 -0.059693171300 0.035435150600 0.120101316500 0.177876988600
H TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q1
1
2 0 2 7 3 2 1
11.478000339908 0.024916243200 -0.012512421400 -0.013929731000 0.024510918200 -0.016497254600 0.013783151600
3.700758562763 0.079825490000 -0.056449071100 0.003035027400 0.058140794100 -0.023524900100 0.095244888900
1.446884268432 0.128862675300 0.011242684700 -0.295875900100 0.444709498500 -0.484890807700 1.000410191300
0.716814589696 0.379448894600 -0.418587548300 0.688608603400 0.646207973100 0.581651597400 0.169848598800
0.247918564176 0.324552432600 0.590363216700 -0.228296404800 0.803385018200 -0.302708265200 0.073559299500
0.066918004004 0.037148121400 0.438703133000 -0.099863944100 0.892971208700 0.037586403600 0.782848013900
0.021708243634 -0.001125195500 -0.059693171300 0.035435150600 0.120101316500 0.177876988600 -0.348307160100
C SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q4
1
2 0 1 7 1 1
6.132624767898 -0.105576563700 0.035098108400
2.625196064782 -0.174866621100 0.114197930900
1.045456957247 0.064464981400 0.215908137300
0.478316330874 0.830447035300 0.355929151000
0.178617414302 0.371911373800 0.271541842000
0.075144725465 0.006174464000 0.056256557700
0.030286753006 0.008966477300 0.004998059700
C DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q4
1
2 0 2 7 2 2 1
6.132624767898 -0.105576563700 0.024850587600 0.035098108400 -0.056712999000 0.037469425800
2.625196064782 -0.174866621100 0.147440856000 0.114197930900 -0.076743951500 0.071047574800
1.045456957247 0.064464981400 -0.421418379200 0.215908137300 -0.528056757000 0.619330561200
0.478316330874 0.830447035300 0.823051336800 0.355929151000 0.394594045700 0.710730857000
0.178617414302 0.371911373800 0.184880712100 0.271541842000 0.721247475800 0.389148235000
0.075144725465 0.006174464000 -0.742086051600 0.056256557700 0.733902531700 0.346374124100
0.030286753006 0.008966477300 0.083382192000 0.004998059700 0.248172175500 -0.005142430900
C TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q4
1
2 0 2 7 3 3 1
6.132624767898 -0.105576563700 0.024850587600 -0.047388414100 0.035098108400 -0.056712999000 -0.006742034000 0.037469425800
2.625196064782 -0.174866621100 0.147440856000 -0.054003851700 0.114197930900 -0.076743951500 -0.031163909400 0.071047574800
1.045456957247 0.064464981400 -0.421418379200 -0.056737220700 0.215908137300 -0.528056757000 -0.126324702500 0.619330561200
0.478316330874 0.830447035300 0.823051336800 0.450960854100 0.355929151000 0.394594045700 0.629779932600 0.710730857000
0.178617414302 0.371911373800 0.184880712100 -0.611198185900 0.271541842000 0.721247475800 -0.487599713200 0.389148235000
0.075144725465 0.006174464000 -0.742086051600 0.365424292900 0.056256557700 0.733902531700 0.218697596000 0.346374124100
0.030286753006 0.008966477300 0.083382192000 -0.079339373900 0.004998059700 0.248172175500 -0.137064380000 -0.005142430900
C TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q4
1
2 0 2 7 3 3 2
6.132624767898 -0.105576563700 0.024850587600 -0.047388414100 0.035098108400 -0.056712999000 -0.006742034000 0.037469425800 0.029169209100
2.625196064782 -0.174866621100 0.147440856000 -0.054003851700 0.114197930900 -0.076743951500 -0.031163909400 0.071047574800 0.026982879200
1.045456957247 0.064464981400 -0.421418379200 -0.056737220700 0.215908137300 -0.528056757000 -0.126324702500 0.619330561200 0.547209491100
0.478316330874 0.830447035300 0.823051336800 0.450960854100 0.355929151000 0.394594045700 0.629779932600 0.710730857000 -0.776406436300
0.178617414302 0.371911373800 0.184880712100 -0.611198185900 0.271541842000 0.721247475800 -0.487599713200 0.389148235000 0.657213953300
0.075144725465 0.006174464000 -0.742086051600 0.365424292900 0.056256557700 0.733902531700 0.218697596000 0.346374124100 -0.480025949600
0.030286753006 0.008966477300 0.083382192000 -0.079339373900 0.004998059700 0.248172175500 -0.137064380000 -0.005142430900 0.036022564900
C TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q4
1
2 0 3 7 3 3 2 1
6.132624767898 -0.105576563700 0.024850587600 -0.047388414100 0.035098108400 -0.056712999000 -0.006742034000 0.037469425800 0.029169209100 0.022304679500
2.625196064782 -0.174866621100 0.147440856000 -0.054003851700 0.114197930900 -0.076743951500 -0.031163909400 0.071047574800 0.026982879200 0.026025873000
1.045456957247 0.064464981400 -0.421418379200 -0.056737220700 0.215908137300 -0.528056757000 -0.126324702500 0.619330561200 0.547209491100 0.716854675300
0.478316330874 0.830447035300 0.823051336800 0.450960854100 0.355929151000 0.394594045700 0.629779932600 0.710730857000 -0.776406436300 -0.024992326800
0.178617414302 0.371911373800 0.184880712100 -0.611198185900 0.271541842000 0.721247475800 -0.487599713200 0.389148235000 0.657213953300 0.633014106300
0.075144725465 0.006174464000 -0.742086051600 0.365424292900 0.056256557700 0.733902531700 0.218697596000 0.346374124100 -0.480025949600 -0.092802773900
0.030286753006 0.008966477300 0.083382192000 -0.079339373900 0.004998059700 0.248172175500 -0.137064380000 -0.005142430900 0.036022564900 -0.094955683900
N SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q5
1
2 0 1 7 1 1
9.042730397298 -0.057711157700 0.031469526900
3.882224940673 -0.121876730300 0.109126355100
1.512880320070 0.094844857800 0.238123330300
0.586630738140 0.558583487700 0.376105481500
0.222851091943 0.346456981000 0.249727365300
0.084582888713 0.031196738600 0.054673928900
0.039193834928 0.010393976200 -0.000181794900
N DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q5
1
2 0 2 7 2 2 1
9.042730397298 -0.057711157700 0.055618665600 0.031469526900 -0.012643172000 0.017852718900
3.882224940673 -0.121876730300 0.101741751800 0.109126355100 -0.031177059000 0.037932409700
1.512880320070 0.094844857800 -0.036013432800 0.238123330300 -0.094228032000 0.324051472500
0.586630738140 0.558583487700 -0.547764884700 0.376105481500 -0.192405367500 0.888374055100
0.222851091943 0.346456981000 0.606791574500 0.249727365300 0.701455729100 0.188935754200
0.084582888713 0.031196738600 0.493556790200 0.054673928900 0.593951368600 -0.049452863800
0.039193834928 0.010393976200 0.053452379800 -0.000181794900 0.039720774300 -0.019150455700
N TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q5
1
2 0 2 7 3 3 1
9.042730397298 -0.057711157700 0.055618665600 0.032762883500 0.031469526900 -0.012643172000 -0.028389787500 0.017852718900
3.882224940673 -0.121876730300 0.101741751800 0.137929475200 0.109126355100 -0.031177059000 0.039238304500 0.037932409700
1.512880320070 0.094844857800 -0.036013432800 -0.215975165900 0.238123330300 -0.094228032000 -0.305920303000 0.324051472500
0.586630738140 0.558583487700 -0.547764884700 0.366111863100 0.376105481500 -0.192405367500 0.543553700700 0.888374055100
0.222851091943 0.346456981000 0.606791574500 0.307294682700 0.249727365300 0.701455729100 0.145372660300 0.188935754200
0.084582888713 0.031196738600 0.493556790200 -0.707766106200 0.054673928900 0.593951368600 -0.742817489000 -0.049452863800
0.039193834928 0.010393976200 0.053452379800 0.185238519800 -0.000181794900 0.039720774300 0.455455763000 -0.019150455700
N TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q5
1
2 0 2 7 3 3 2
9.042730397298 -0.057711157700 0.055618665600 0.032762883500 0.031469526900 -0.012643172000 -0.028389787500 0.017852718900 -0.026814870200
3.882224940673 -0.121876730300 0.101741751800 0.137929475200 0.109126355100 -0.031177059000 0.039238304500 0.037932409700 0.018900829300
1.512880320070 0.094844857800 -0.036013432800 -0.215975165900 0.238123330300 -0.094228032000 -0.305920303000 0.324051472500 -0.406110228200
0.586630738140 0.558583487700 -0.547764884700 0.366111863100 0.376105481500 -0.192405367500 0.543553700700 0.888374055100 0.202616067000
0.222851091943 0.346456981000 0.606791574500 0.307294682700 0.249727365300 0.701455729100 0.145372660300 0.188935754200 0.641914827500
0.084582888713 0.031196738600 0.493556790200 -0.707766106200 0.054673928900 0.593951368600 -0.742817489000 -0.049452863800 -0.754236178400
0.039193834928 0.010393976200 0.053452379800 0.185238519800 -0.000181794900 0.039720774300 0.455455763000 -0.019150455700 0.192322748800
N TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q5
1
2 0 3 7 3 3 2 1
9.042730397298 -0.057711157700 0.055618665600 0.032762883500 0.031469526900 -0.012643172000 -0.028389787500 0.017852718900 -0.026814870200 0.020975689500
3.882224940673 -0.121876730300 0.101741751800 0.137929475200 0.109126355100 -0.031177059000 0.039238304500 0.037932409700 0.018900829300 -0.027501696100
1.512880320070 0.094844857800 -0.036013432800 -0.215975165900 0.238123330300 -0.094228032000 -0.305920303000 0.324051472500 -0.406110228200 0.569952079600
0.586630738140 0.558583487700 -0.547764884700 0.366111863100 0.376105481500 -0.192405367500 0.543553700700 0.888374055100 0.202616067000 0.862205093600
0.222851091943 0.346456981000 0.606791574500 0.307294682700 0.249727365300 0.701455729100 0.145372660300 0.188935754200 0.641914827500 -0.067750230800
0.084582888713 0.031196738600 0.493556790200 -0.707766106200 0.054673928900 0.593951368600 -0.742817489000 -0.049452863800 -0.754236178400 -0.185330469600
0.039193834928 0.010393976200 0.053452379800 0.185238519800 -0.000181794900 0.039720774300 0.455455763000 -0.019150455700 0.192322748800 0.013120721900
O SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q6
1
2 0 1 7 1 1
12.015954705512 -0.060190841200 0.036543638800
5.108150287385 -0.129597923300 0.120927648700
2.048398039874 0.118175889400 0.251093670300
0.832381575582 0.462964485000 0.352639910300
0.352316246455 0.450353782600 0.294708645200
0.142977330880 0.092715833600 0.173039869300
0.046760918300 -0.000255945800 0.009726110600
O DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q6
1
2 0 2 7 2 2 1
12.015954705512 -0.060190841200 0.065738617900 0.036543638800 -0.034210557400 0.014807054400
5.108150287385 -0.129597923300 0.110885902200 0.120927648700 -0.120619770900 0.068186159300
2.048398039874 0.118175889400 -0.053732406400 0.251093670300 -0.213719464600 0.290576499200
0.832381575582 0.462964485000 -0.572670666200 0.352639910300 -0.473674858400 1.063344189500
0.352316246455 0.450353782600 0.186760006700 0.294708645200 0.484848376400 0.307656114200
0.142977330880 0.092715833600 0.387201458600 0.173039869300 0.717465919700 0.318346834400
0.046760918300 -0.000255945800 0.003825849600 0.009726110600 0.032498979400 -0.005771736600
O TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q6
1
2 0 2 7 3 3 1
12.015954705512 -0.060190841200 0.065738617900 0.041006765400 0.036543638800 -0.034210557400 -0.000592640200 0.014807054400
5.108150287385 -0.129597923300 0.110885902200 0.080644802300 0.120927648700 -0.120619770900 0.009852349400 0.068186159300
2.048398039874 0.118175889400 -0.053732406400 -0.067639801700 0.251093670300 -0.213719464600 0.001286509800 0.290576499200
0.832381575582 0.462964485000 -0.572670666200 -0.435078312800 0.352639910300 -0.473674858400 -0.021872639500 1.063344189500
0.352316246455 0.450353782600 0.186760006700 0.722792798300 0.294708645200 0.484848376400 0.530504764700 0.307656114200
0.142977330880 0.092715833600 0.387201458600 -0.521378340700 0.173039869300 0.717465919700 -0.436184043700 0.318346834400
0.046760918300 -0.000255945800 0.003825849600 0.175643142900 0.009726110600 0.032498979400 0.073329259500 -0.005771736600
O TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q6
1
2 0 2 7 3 3 2
12.015954705512 -0.060190841200 0.065738617900 0.041006765400 0.036543638800 -0.034210557400 -0.000592640200 0.014807054400 -0.013843410500
5.108150287385 -0.129597923300 0.110885902200 0.080644802300 0.120927648700 -0.120619770900 0.009852349400 0.068186159300 0.016850210400
2.048398039874 0.118175889400 -0.053732406400 -0.067639801700 0.251093670300 -0.213719464600 0.001286509800 0.290576499200 -0.186696332600
0.832381575582 0.462964485000 -0.572670666200 -0.435078312800 0.352639910300 -0.473674858400 -0.021872639500 1.063344189500 0.068001578700
0.352316246455 0.450353782600 0.186760006700 0.722792798300 0.294708645200 0.484848376400 0.530504764700 0.307656114200 0.911407510000
0.142977330880 0.092715833600 0.387201458600 -0.521378340700 0.173039869300 0.717465919700 -0.436184043700 0.318346834400 -0.333128530600
0.046760918300 -0.000255945800 0.003825849600 0.175643142900 0.009726110600 0.032498979400 0.073329259500 -0.005771736600 -0.405788515900
O TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q6
1
2 0 3 7 3 3 2 1
12.015954705512 -0.060190841200 0.065738617900 0.041006765400 0.036543638800 -0.034210557400 -0.000592640200 0.014807054400 -0.013843410500 0.002657486200
5.108150287385 -0.129597923300 0.110885902200 0.080644802300 0.120927648700 -0.120619770900 0.009852349400 0.068186159300 0.016850210400 -0.007708463700
2.048398039874 0.118175889400 -0.053732406400 -0.067639801700 0.251093670300 -0.213719464600 0.001286509800 0.290576499200 -0.186696332600 0.378459897700
0.832381575582 0.462964485000 -0.572670666200 -0.435078312800 0.352639910300 -0.473674858400 -0.021872639500 1.063344189500 0.068001578700 0.819571172100
0.352316246455 0.450353782600 0.186760006700 0.722792798300 0.294708645200 0.484848376400 0.530504764700 0.307656114200 0.911407510000 -0.075845376400
0.142977330880 0.092715833600 0.387201458600 -0.521378340700 0.173039869300 0.717465919700 -0.436184043700 0.318346834400 -0.333128530600 0.386329438600
0.046760918300 -0.000255945800 0.003825849600 0.175643142900 0.009726110600 0.032498979400 0.073329259500 -0.005771736600 -0.405788515900 0.035062554400
F SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q7
1
2 0 1 7 1 1
15.025672765127 -0.076135699000 0.043030876500
6.156800581515 -0.145492650600 0.138591822100
2.411456205564 0.195144281500 0.283251574300
0.963986369687 0.553654166300 0.357678749700
0.396229721431 0.454888028100 0.300622862100
0.157658905678 0.078338198300 0.138839114100
0.048130255107 0.002175323600 0.008740274300
F DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q7
1
2 0 2 7 2 2 1
15.025672765127 -0.076135699000 0.060516471000 0.043030876500 -0.027382614400 0.006095862800
6.156800581515 -0.145492650600 0.078091919900 0.138591822100 -0.119463647500 0.057880784500
2.411456205564 0.195144281500 -0.051537351700 0.283251574300 -0.152089668600 0.143657436500
0.963986369687 0.553654166300 -0.448874166200 0.357678749700 -0.460859710900 0.782158193600
0.396229721431 0.454888028100 0.143111336600 0.300622862100 0.260540362300 0.349204565600
0.157658905678 0.078338198300 0.433345205900 0.138839114100 0.410677921300 0.106634189000
0.048130255107 0.002175323600 -0.111759214900 0.008740274300 0.051656760200 -0.008599668300
F TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q7
1
2 0 2 7 3 3 1
15.025672765127 -0.076135699000 0.060516471000 0.236249589200 0.043030876500 -0.027382614400 -0.013131365300 0.006095862800
6.156800581515 -0.145492650600 0.078091919900 0.256975207700 0.138591822100 -0.119463647500 -0.061020955700 0.057880784500
2.411456205564 0.195144281500 -0.051537351700 -0.299606314200 0.283251574300 -0.152089668600 -0.074530076600 0.143657436500
0.963986369687 0.553654166300 -0.448874166200 0.244175306400 0.357678749700 -0.460859710900 -0.333331696200 0.782158193600
0.396229721431 0.454888028100 0.143111336600 0.070307660500 0.300622862100 0.260540362300 0.815277681200 0.349204565600
0.157658905678 0.078338198300 0.433345205900 -0.391141875700 0.138839114100 0.410677921300 -0.637458747900 0.106634189000
0.048130255107 0.002175323600 -0.111759214900 0.275973644000 0.008740274300 0.051656760200 0.225784972300 -0.008599668300
F TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q7
1
2 0 2 7 3 3 2
15.025672765127 -0.076135699000 0.060516471000 0.236249589200 0.043030876500 -0.027382614400 -0.013131365300 0.006095862800 -0.001964191900
6.156800581515 -0.145492650600 0.078091919900 0.256975207700 0.138591822100 -0.119463647500 -0.061020955700 0.057880784500 -0.017608747700
2.411456205564 0.195144281500 -0.051537351700 -0.299606314200 0.283251574300 -0.152089668600 -0.074530076600 0.143657436500 -0.092704702300
0.963986369687 0.553654166300 -0.448874166200 0.244175306400 0.357678749700 -0.460859710900 -0.333331696200 0.782158193600 -0.415809616200
0.396229721431 0.454888028100 0.143111336600 0.070307660500 0.300622862100 0.260540362300 0.815277681200 0.349204565600 0.628910907400
0.157658905678 0.078338198300 0.433345205900 -0.391141875700 0.138839114100 0.410677921300 -0.637458747900 0.106634189000 -0.412356840700
0.048130255107 0.002175323600 -0.111759214900 0.275973644000 0.008740274300 0.051656760200 0.225784972300 -0.008599668300 0.389252314700
F TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q7
1
2 0 3 7 3 3 2 1
15.025672765127 -0.076135699000 0.060516471000 0.236249589200 0.043030876500 -0.027382614400 -0.013131365300 0.006095862800 -0.001964191900 -0.008318565400
6.156800581515 -0.145492650600 0.078091919900 0.256975207700 0.138591822100 -0.119463647500 -0.061020955700 0.057880784500 -0.017608747700 0.039096268100
2.411456205564 0.195144281500 -0.051537351700 -0.299606314200 0.283251574300 -0.152089668600 -0.074530076600 0.143657436500 -0.092704702300 0.354742552600
0.963986369687 0.553654166300 -0.448874166200 0.244175306400 0.357678749700 -0.460859710900 -0.333331696200 0.782158193600 -0.415809616200 1.307321527200
0.396229721431 0.454888028100 0.143111336600 0.070307660500 0.300622862100 0.260540362300 0.815277681200 0.349204565600 0.628910907400 -0.018428865800
0.157658905678 0.078338198300 0.433345205900 -0.391141875700 0.138839114100 0.410677921300 -0.637458747900 0.106634189000 -0.412356840700 0.046645417600
0.048130255107 0.002175323600 -0.111759214900 0.275973644000 0.008740274300 0.051656760200 0.225784972300 -0.008599668300 0.389252314700 0.001877717700
Si SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q4
1
2 0 1 6 1 1
2.693604434572 0.015333179500 -0.005800105400
1.359613855428 -0.283798205000 -0.059172026000
0.513245176029 -0.228939692700 0.121487149900
0.326563011394 0.728834000900 0.423382421100
0.139986977410 0.446205299300 0.474592116300
0.068212286977 0.122025292800 0.250129397700
Si DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q4
1
2 0 2 6 2 2 1
2.693604434572 0.015333179500 -0.073325401200 -0.005800105400 0.023996406700 0.043919650100
1.359613855428 -0.283798205000 0.484815594600 -0.059172026000 0.055459199900 0.134639409600
0.513245176029 -0.228939692700 -0.276015880000 0.121487149900 -0.269559268100 0.517732111300
0.326563011394 0.728834000900 -0.228394679700 0.423382421100 -0.259506329000 0.282311245100
0.139986977410 0.446205299300 -0.018311553000 0.474592116300 0.310318217600 0.281350794600
0.068212286977 0.122025292800 0.365245476200 0.250129397700 0.647414251100 0.139066843800
Si TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q4
1
2 0 2 6 3 3 1
2.693604434572 0.015333179500 -0.073325401200 -0.010190491000 -0.005800105400 0.023996406700 0.014220556800 0.043919650100
1.359613855428 -0.283798205000 0.484815594600 0.009707564700 -0.059172026000 0.055459199900 -0.158407152000 0.134639409600
0.513245176029 -0.228939692700 -0.276015880000 -0.707360006800 0.121487149900 -0.269559268100 0.854126223400 0.517732111300
0.326563011394 0.728834000900 -0.228394679700 0.968240963100 0.423382421100 -0.259506329000 -0.964190479700 0.282311245100
0.139986977410 0.446205299300 -0.018311553000 -0.449692717700 0.474592116300 0.310318217600 0.336885865500 0.281350794600
0.068212286977 0.122025292800 0.365245476200 0.147937633300 0.250129397700 0.647414251100 -0.063010752700 0.139066843800
Si TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q4
1
2 0 2 6 3 3 2
2.693604434572 0.015333179500 -0.073325401200 -0.010190491000 -0.005800105400 0.023996406700 0.014220556800 0.043919650100 -0.021796206700
1.359613855428 -0.283798205000 0.484815594600 0.009707564700 -0.059172026000 0.055459199900 -0.158407152000 0.134639409600 -0.065666574500
0.513245176029 -0.228939692700 -0.276015880000 -0.707360006800 0.121487149900 -0.269559268100 0.854126223400 0.517732111300 -0.587881439600
0.326563011394 0.728834000900 -0.228394679700 0.968240963100 0.423382421100 -0.259506329000 -0.964190479700 0.282311245100 0.799278215300
0.139986977410 0.446205299300 -0.018311553000 -0.449692717700 0.474592116300 0.310318217600 0.336885865500 0.281350794600 -0.377563218200
0.068212286977 0.122025292800 0.365245476200 0.147937633300 0.250129397700 0.647414251100 -0.063010752700 0.139066843800 0.406207118300
Si TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q4
1
2 0 3 6 3 3 2 1
2.693604434572 0.015333179500 -0.073325401200 -0.010190491000 -0.005800105400 0.023996406700 0.014220556800 0.043919650100 -0.021796206700 -0.021648469800
1.359613855428 -0.283798205000 0.484815594600 0.009707564700 -0.059172026000 0.055459199900 -0.158407152000 0.134639409600 -0.065666574500 0.421421477600
0.513245176029 -0.228939692700 -0.276015880000 -0.707360006800 0.121487149900 -0.269559268100 0.854126223400 0.517732111300 -0.587881439600 0.744190736800
0.326563011394 0.728834000900 -0.228394679700 0.968240963100 0.423382421100 -0.259506329000 -0.964190479700 0.282311245100 0.799278215300 0.434937300000
0.139986977410 0.446205299300 -0.018311553000 -0.449692717700 0.474592116300 0.310318217600 0.336885865500 0.281350794600 -0.377563218200 -0.722129731000
0.068212286977 0.122025292800 0.365245476200 0.147937633300 0.250129397700 0.647414251100 -0.063010752700 0.139066843800 0.406207118300 0.655673293700
P SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q5
1
2 0 1 6 1 1
3.338153406523 0.039454247900 -0.012783546700
1.833919672496 -0.306814659300 -0.038865450000
0.688531765653 -0.113978610700 0.127534067400
0.372376701254 0.668025394000 0.401195491100
0.166131443191 0.491467475700 0.369849381300
0.075778343330 0.087478573600 0.184268604800
P DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q5
1
2 0 2 6 2 2 1
3.338153406523 0.039454247900 -0.055902122900 -0.012783546700 0.005165760600 0.023530272900
1.833919672496 -0.306814659300 0.305933443100 -0.038865450000 0.103133751300 0.140233454000
0.688531765653 -0.113978610700 0.118785269000 0.127534067400 -0.305520428500 0.507069588900
0.372376701254 0.668025394000 -0.716389791200 0.401195491100 -0.245673644600 0.492728339400
0.166131443191 0.491467475700 0.271518859600 0.369849381300 0.153640758600 0.310650223400
0.075778343330 0.087478573600 0.523136739400 0.184268604800 0.721924297300 0.030421200100
P TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q5
1
2 0 2 6 3 3 1
3.338153406523 0.039454247900 -0.055902122900 -0.036333320500 -0.012783546700 0.005165760600 -0.021032703500 0.023530272900
1.833919672496 -0.306814659300 0.305933443100 0.126954601200 -0.038865450000 0.103133751300 0.038242927200 0.140233454000
0.688531765653 -0.113978610700 0.118785269000 0.100890359400 0.127534067400 -0.305520428500 -0.256363421800 0.507069588900
0.372376701254 0.668025394000 -0.716389791200 0.407065582600 0.401195491100 -0.245673644600 0.548550924800 0.492728339400
0.166131443191 0.491467475700 0.271518859600 -0.989778437000 0.369849381300 0.153640758600 0.178359136800 0.310650223400
0.075778343330 0.087478573600 0.523136739400 0.538151443400 0.184268604800 0.721924297300 -0.226343952000 0.030421200100
P TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q5
1
2 0 2 6 3 3 2
3.338153406523 0.039454247900 -0.055902122900 -0.036333320500 -0.012783546700 0.005165760600 -0.021032703500 0.023530272900 -0.026902801200
1.833919672496 -0.306814659300 0.305933443100 0.126954601200 -0.038865450000 0.103133751300 0.038242927200 0.140233454000 -0.024419850900
0.688531765653 -0.113978610700 0.118785269000 0.100890359400 0.127534067400 -0.305520428500 -0.256363421800 0.507069588900 -0.592608257200
0.372376701254 0.668025394000 -0.716389791200 0.407065582600 0.401195491100 -0.245673644600 0.548550924800 0.492728339400 0.982063898700
0.166131443191 0.491467475700 0.271518859600 -0.989778437000 0.369849381300 0.153640758600 0.178359136800 0.310650223400 0.131647772600
0.075778343330 0.087478573600 0.523136739400 0.538151443400 0.184268604800 0.721924297300 -0.226343952000 0.030421200100 0.264354685800
P TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q5
1
2 0 3 6 3 3 2 1
3.338153406523 0.039454247900 -0.055902122900 -0.036333320500 -0.012783546700 0.005165760600 -0.021032703500 0.023530272900 -0.026902801200 0.005311181800
1.833919672496 -0.306814659300 0.305933443100 0.126954601200 -0.038865450000 0.103133751300 0.038242927200 0.140233454000 -0.024419850900 0.138144780500
0.688531765653 -0.113978610700 0.118785269000 0.100890359400 0.127534067400 -0.305520428500 -0.256363421800 0.507069588900 -0.592608257200 0.874057452500
0.372376701254 0.668025394000 -0.716389791200 0.407065582600 0.401195491100 -0.245673644600 0.548550924800 0.492728339400 0.982063898700 0.436475627300
0.166131443191 0.491467475700 0.271518859600 -0.989778437000 0.369849381300 0.153640758600 0.178359136800 0.310650223400 0.131647772600 -0.092923616900
0.075778343330 0.087478573600 0.523136739400 0.538151443400 0.184268604800 0.721924297300 -0.226343952000 0.030421200100 0.264354685800 0.017694303700
S SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q6
1
2 0 1 6 1 1
3.817590656735 0.075558928000 -0.019219238100
2.362751931093 -0.351216488200 -0.035664835200
0.861004180298 -0.099160602500 0.160834397000
0.417524512433 0.862753116400 0.507608206800
0.181513540673 0.307053614900 0.249563613200
0.070570776865 0.001592872500 0.025974500500
S DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q6
1
2 0 2 6 2 2 1
3.817590656735 0.075558928000 -0.045713227100 -0.019219238100 0.001714015800 0.007498037400
2.362751931093 -0.351216488200 0.179094296600 -0.035664835200 0.064608303200 0.104757185100
0.861004180298 -0.099160602500 0.206133423700 0.160834397000 -0.170453754100 0.344818199900
0.417524512433 0.862753116400 -0.737640763800 0.507608206800 -0.536548069500 0.472319101700
0.181513540673 0.307053614900 0.419230078700 0.249563613200 0.786543640200 0.204745694800
0.070570776865 0.001592872500 0.359607313200 0.025974500500 0.740434318200 -0.019952573900
S TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q6
1
2 0 2 6 3 3 1
3.817590656735 0.075558928000 -0.045713227100 -0.334102726000 -0.019219238100 0.001714015800 -0.065081716400 0.007498037400
2.362751931093 -0.351216488200 0.179094296600 0.901078536300 -0.035664835200 0.064608303200 0.216735258500 0.104757185100
0.861004180298 -0.099160602500 0.206133423700 0.139445328400 0.160834397000 -0.170453754100 -0.656181270900 0.344818199900
0.417524512433 0.862753116400 -0.737640763800 -0.236533973000 0.507608206800 -0.536548069500 0.847619826200 0.472319101700
0.181513540673 0.307053614900 0.419230078700 0.259546805900 0.249563613200 0.786543640200 0.204233835000 0.204745694800
0.070570776865 0.001592872500 0.359607313200 -0.378802711500 0.025974500500 0.740434318200 -0.341040490700 -0.019952573900
S TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q6
1
2 0 2 6 3 3 2
3.817590656735 0.075558928000 -0.045713227100 -0.334102726000 -0.019219238100 0.001714015800 -0.065081716400 0.007498037400 -0.024661974800
2.362751931093 -0.351216488200 0.179094296600 0.901078536300 -0.035664835200 0.064608303200 0.216735258500 0.104757185100 0.042689758500
0.861004180298 -0.099160602500 0.206133423700 0.139445328400 0.160834397000 -0.170453754100 -0.656181270900 0.344818199900 -0.325440208500
0.417524512433 0.862753116400 -0.737640763800 -0.236533973000 0.507608206800 -0.536548069500 0.847619826200 0.472319101700 0.746641212400
0.181513540673 0.307053614900 0.419230078700 0.259546805900 0.249563613200 0.786543640200 0.204233835000 0.204745694800 -0.120502819400
0.070570776865 0.001592872500 0.359607313200 -0.378802711500 0.025974500500 0.740434318200 -0.341040490700 -0.019952573900 -0.158216979000
S TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q6
1
2 0 3 6 3 3 2 1
3.817590656735 0.075558928000 -0.045713227100 -0.334102726000 -0.019219238100 0.001714015800 -0.065081716400 0.007498037400 -0.024661974800 0.013118322300
2.362751931093 -0.351216488200 0.179094296600 0.901078536300 -0.035664835200 0.064608303200 0.216735258500 0.104757185100 0.042689758500 0.057787584100
0.861004180298 -0.099160602500 0.206133423700 0.139445328400 0.160834397000 -0.170453754100 -0.656181270900 0.344818199900 -0.325440208500 0.679953632100
0.417524512433 0.862753116400 -0.737640763800 -0.236533973000 0.507608206800 -0.536548069500 0.847619826200 0.472319101700 0.746641212400 0.768725285200
0.181513540673 0.307053614900 0.419230078700 0.259546805900 0.249563613200 0.786543640200 0.204233835000 0.204745694800 -0.120502819400 0.173138012700
0.070570776865 0.001592872500 0.359607313200 -0.378802711500 0.025974500500 0.740434318200 -0.341040490700 -0.019952573900 -0.158216979000 0.060850854200
Cl SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q7
1
2 0 1 6 1 1
4.577034194110 0.065051807700 -0.018555371400
2.685006367322 -0.363216561500 -0.038757218600
1.107869270111 -0.013978112200 0.165913669300
0.515012065056 0.656897397000 0.409671142600
0.225105420962 0.492961793600 0.367216031300
0.089684813445 0.053468914400 0.129741292500
Cl DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q7
1
2 0 2 6 2 2 1
4.577034194110 0.065051807700 -0.056917463100 -0.018555371400 0.004980719100 0.008255008600
2.685006367322 -0.363216561500 0.289383593800 -0.038757218600 0.062414668400 0.112659622200
1.107869270111 -0.013978112200 0.170470730200 0.165913669300 -0.069602677800 0.303640572700
0.515012065056 0.656897397000 -0.631234162900 0.409671142600 -0.435899779400 0.542588312000
0.225105420962 0.492961793600 0.132599834000 0.367216031300 0.798386816000 0.275653471800
0.089684813445 0.053468914400 0.558743621800 0.129741292500 1.105427347200 -0.001399665300
Cl TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q7
1
2 0 2 6 3 3 1
4.577034194110 0.065051807700 -0.056917463100 -0.222676105800 -0.018555371400 0.004980719100 0.014188226800 0.008255008600
2.685006367322 -0.363216561500 0.289383593800 0.906226330700 -0.038757218600 0.062414668400 0.099373116400 0.112659622200
1.107869270111 -0.013978112200 0.170470730200 0.240057556900 0.165913669300 -0.069602677800 -0.139583547500 0.303640572700
0.515012065056 0.656897397000 -0.631234162900 -0.584789043400 0.409671142600 -0.435899779400 -0.452556047700 0.542588312000
0.225105420962 0.492961793600 0.132599834000 0.113336595400 0.367216031300 0.798386816000 0.872967525000 0.275653471800
0.089684813445 0.053468914400 0.558743621800 -0.074517779100 0.129741292500 1.105427347200 -0.464881530900 -0.001399665300
Cl TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q7
1
2 0 2 6 3 3 2
4.577034194110 0.065051807700 -0.056917463100 -0.222676105800 -0.018555371400 0.004980719100 0.014188226800 0.008255008600 -0.023981761800
2.685006367322 -0.363216561500 0.289383593800 0.906226330700 -0.038757218600 0.062414668400 0.099373116400 0.112659622200 0.022760737200
1.107869270111 -0.013978112200 0.170470730200 0.240057556900 0.165913669300 -0.069602677800 -0.139583547500 0.303640572700 -0.255872922500
0.515012065056 0.656897397000 -0.631234162900 -0.584789043400 0.409671142600 -0.435899779400 -0.452556047700 0.542588312000 0.152366447500
0.225105420962 0.492961793600 0.132599834000 0.113336595400 0.367216031300 0.798386816000 0.872967525000 0.275653471800 0.683411212900
0.089684813445 0.053468914400 0.558743621800 -0.074517779100 0.129741292500 1.105427347200 -0.464881530900 -0.001399665300 -0.558926647700
Cl TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q7
1
2 0 3 6 3 3 2 1
4.577034194110 0.065051807700 -0.056917463100 -0.222676105800 -0.018555371400 0.004980719100 0.014188226800 0.008255008600 -0.023981761800 0.012967367100
2.685006367322 -0.363216561500 0.289383593800 0.906226330700 -0.038757218600 0.062414668400 0.099373116400 0.112659622200 0.022760737200 0.024412096700
1.107869270111 -0.013978112200 0.170470730200 0.240057556900 0.165913669300 -0.069602677800 -0.139583547500 0.303640572700 -0.255872922500 0.393536985500
0.515012065056 0.656897397000 -0.631234162900 -0.584789043400 0.409671142600 -0.435899779400 -0.452556047700 0.542588312000 0.152366447500 0.715552544800
0.225105420962 0.492961793600 0.132599834000 0.113336595400 0.367216031300 0.798386816000 0.872967525000 0.275653471800 0.683411212900 0.342440527400
0.089684813445 0.053468914400 0.558743621800 -0.074517779100 0.129741292500 1.105427347200 -0.464881530900 -0.001399665300 -0.558926647700 -0.147002819200
#
#
# Shorter Range molecularly optimized basis sets (See intro)
#
#
H SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q1
1
2 0 0 5 1
10.068468228533 -0.033917444900
2.680222868089 -0.122202212100
0.791501539122 -0.443818861200
0.239116150487 -0.453182186600
0.082193184441 -0.131612861500
H DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q1
1
2 0 1 5 2 1
10.068468228533 -0.033917444900 0.059193775500 0.009905134400
2.680222868089 -0.122202212100 0.843318328900 0.122449566500
0.791501539122 -0.443818861200 -1.155707115500 0.477183240900
0.239116150487 -0.453182186600 0.049479621200 0.547919678200
0.082193184441 -0.131612861500 0.522708738000 0.869031854000
He SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q2
1
2 0 0 4 1
11.042785405048 -0.057709039524
2.784477928537 -0.186997538114
0.777508803064 -0.356165765185
0.222222544418 -0.270871722171
He DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q2
1
2 0 1 4 2 1
11.042785405048 -0.057709039524 -0.105186433287 0.003655817482
2.784477928537 -0.186997538114 -0.390936479220 -0.189395754815
0.777508803064 -0.356165765185 -0.838063667638 -1.512867520694
0.222222544418 -0.270871722171 1.442874338563 0.670534435463
Li SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q3
1
2 0 0 5 2
7.133127574876 0.277443782336 0.081564852833
1.999997046722 0.418209986449 0.163120764751
0.612030939985 0.305912589369 0.178229873051
0.084366737836 0.210640845338 -0.467205177084
0.032613166298 0.112523830865 -0.297593804585
Li DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q3
1
2 0 1 5 3 1
7.133127574876 0.277443782336 0.081564852833 -0.186441017519 -0.057587889331
1.999997046722 0.418209986449 0.163120764751 -0.109333052536 -0.009895878526
0.612030939985 0.305912589369 0.178229873051 -0.035923579149 -0.849366496083
0.084366737836 0.210640845338 -0.467205177084 -1.930661653919 -2.366974219334
0.032613166298 0.112523830865 -0.297593804585 1.884814754037 0.117218879286
Be SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q4
1
2 0 0 6 2
14.927410410930 -0.101692281035 0.108892279587
6.934611958494 -0.211895541408 0.237670602277
2.222208384565 -0.279935231472 0.429698556888
0.732913986617 -0.091068265926 0.213557818158
0.225007132266 -0.115295308010 -0.652182396204
0.074144067364 -0.173251908170 -0.905622978118
Be DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q4
1
2 0 1 6 3 1
14.927410410930 -0.101692281035 0.108892279587 -0.013828511039 -0.043322867269
6.934611958494 -0.211895541408 0.237670602277 -0.065062052894 -0.047764533740
2.222208384565 -0.279935231472 0.429698556888 -0.515821054187 -0.217923574729
0.732913986617 -0.091068265926 0.213557818158 -0.100183446834 -1.091509212634
0.225007132266 -0.115295308010 -0.652182396204 2.012025412480 -2.124632001073
0.074144067364 -0.173251908170 -0.905622978118 -1.507944883871 -1.344316057412
B SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q3
1
2 0 1 4 1 1
3.053444073497 0.142389531583 -0.124774394633
0.915483968316 0.070304308347 -0.383517801425
0.329920053516 -0.657626233726 -0.645201457411
0.101655384143 -0.417625483973 -0.369557407831
B DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q3
1
2 0 2 4 2 2 1
3.053444073497 0.142389531583 -0.541363625050 -0.124774394633 -0.166005683397 -0.081377656373
0.915483968316 0.070304308347 -0.187885904555 -0.383517801425 -0.631934352115 -0.772292138236
0.329920053516 -0.657626233726 1.734743314732 -0.645201457411 -0.579629526633 -1.322433881793
0.101655384143 -0.417625483973 -1.647357915542 -0.369557407831 1.762122465548 -0.981970482328
C SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q4
1
2 0 1 5 1 1
5.605330751705 0.111532881900 -0.064868978500
2.113016390533 0.153142194100 -0.200470255700
0.769911454810 -0.321396879400 -0.413141730100
0.348157086385 -0.610926421600 -0.415337139200
0.128212254710 -0.133990862800 -0.288527673600
C DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q4
1
2 0 2 5 2 2 1
5.605330751705 0.111532881900 0.466507483200 -0.064868978500 -0.055475693400 0.029952774600
2.113016390533 0.153142194100 0.144113212800 -0.200470255700 -0.216165175200 0.070784458800
0.769911454810 -0.321396879400 0.029364880900 -0.413141730100 -0.436624272300 0.674601058600
0.348157086385 -0.610926421600 0.929470388400 -0.415337139200 0.784000698400 0.173652061800
0.128212254710 -0.133990862800 1.066914331200 -0.288527673600 0.987908135000 1.036317024700
N SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q5
1
2 0 1 5 1 1
7.341988051825 0.113789156500 -0.053744330400
2.542637110957 0.097294516500 -0.165752516200
0.888574967229 -0.445077422600 -0.317365165600
0.333802200435 -0.584142233900 -0.312039675200
0.112012109029 -0.139562383500 -0.117936008100
N DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q5
1
2 0 2 5 2 2 1
7.341988051825 0.113789156500 0.077765588400 -0.053744330400 -0.007627243700 0.033688455200
2.542637110957 0.097294516500 0.108655219900 -0.165752516200 0.015163333100 0.109813343200
0.888574967229 -0.445077422600 -0.374125427100 -0.317365165600 -0.129388247500 0.856542971300
0.333802200435 -0.584142233900 0.024021712400 -0.312039675200 0.554905847400 0.509681657500
0.112012109029 -0.139562383500 0.979415132500 -0.117936008100 1.001020469600 0.047030652200
O SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q6
1
2 0 1 5 1 1
10.389228018317 0.126240722900 -0.061302037200
3.849621072005 0.139933704300 -0.190087511700
1.388401188741 -0.434348231700 -0.377726982800
0.496955043655 -0.852791790900 -0.454266086000
0.162491615040 -0.242351537800 -0.257388983000
O DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q6
1
2 0 2 5 2 2 1
10.389228018317 0.126240722900 0.069215797900 -0.061302037200 -0.026862701100 0.029845227500
3.849621072005 0.139933704300 0.115634538900 -0.190087511700 -0.006283021000 0.060939733900
1.388401188741 -0.434348231700 -0.322839719400 -0.377726982800 -0.224839187800 0.732321580100
0.496955043655 -0.852791790900 -0.095944016600 -0.454266086000 0.380324658600 0.893564918400
0.162491615040 -0.242351537800 1.102830348700 -0.257388983000 1.054102919900 0.152954188700
F SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q7
1
2 0 1 5 1 1
13.701520668842 0.112227293400 -0.076186490700
5.098268930397 0.138913509400 -0.239982004100
1.837941323644 -0.418624975600 -0.481912435400
0.631758758967 -0.781149500600 -0.576092640600
0.202026732748 -0.233361053400 -0.325681090200
F DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q7
1
2 0 2 5 2 2 1
13.701520668842 0.112227293400 0.097208978300 -0.076186490700 -0.065073103800 0.014975910100
5.098268930397 0.138913509400 0.102876192000 -0.239982004100 -0.178954386700 0.056540852300
1.837941323644 -0.418624975600 -0.261194711300 -0.481912435400 -0.432978808900 0.421555957700
0.631758758967 -0.781149500600 -0.613877500700 -0.576092640600 -0.420393726200 1.040368501100
0.202026732748 -0.233361053400 0.913930794200 -0.325681090200 1.087532785600 -0.115372011600
Ne SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q8
1
2 0 1 6 1 1
19.144669251814 0.069475808579 0.044323480089
7.817581633327 0.136833604284 0.141748545980
3.076395099204 -0.176240522396 0.286599690536
1.225783227767 -0.534790596391 0.369762267197
0.469438475964 -0.420816475643 0.313976275678
0.165401378033 -0.056199770547 0.129616681048
Ne DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q8
1
2 0 2 6 2 2 1
19.144669251814 0.069475808579 0.008074422113 0.044323480089 -0.019633668505 -0.016337449779
7.817581633327 0.136833604284 0.088172430797 0.141748545980 -0.051196308389 -0.013519520944
3.076395099204 -0.176240522396 -0.218906635760 0.286599690536 -0.171521562166 -0.158627528552
1.225783227767 -0.534790596391 0.130013326453 0.369762267197 0.007505219111 -0.028650976608
0.469438475964 -0.420816475643 -1.271285832759 0.313976275678 -0.568357530124 -0.982412169970
0.165401378033 -0.056199770547 1.727911777889 0.129616681048 1.298147838544 1.273253904774
Na SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q9
1
2 0 1 7 2 1
23.518800761960 0.037798268053 0.005040470618 -0.041235150854
11.135656103275 0.180415272016 0.031210048356 -0.102704065658
4.647813820246 -0.084235489885 -0.021214584887 -0.276507156374
1.866708259982 -0.502007239468 -0.088006426680 -0.405087985600
0.734683697196 -0.487454712994 -0.241562643580 -0.345669762598
0.275672995860 -0.088909855778 0.046069503612 -0.128294724774
0.049895108245 -0.000245624853 1.008694292400 -0.002074313963
Na DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q9
1
2 0 1 7 3 2
23.518800761960 0.037798268053 0.005040470618 0.037779070657 -0.041235150854 -0.005410838671
11.135656103275 0.180415272016 0.031210048356 -0.119614429319 -0.102704065658 -0.017609338317
4.647813820246 -0.084235489885 -0.021214584887 0.224302495702 -0.276507156374 -0.043803008653
1.866708259982 -0.502007239468 -0.088006426680 -0.183779813212 -0.405087985600 -0.067844235623
0.734683697196 -0.487454712994 -0.241562643580 1.641649867502 -0.345669762598 -0.085057974012
0.275672995860 -0.088909855778 0.046069503612 -2.281564821968 -0.128294724774 0.159527770719
0.049895108245 -0.000245624853 1.008694292400 0.801660990981 -0.002074313963 0.982149424568
Mg SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q10
1
2 0 1 7 2 1
30.653047963189 0.054377184080 -0.008503364657 0.041949376018
12.924389070531 0.180093043263 -0.033268853396 0.154513485142
4.968377097667 -0.183378978769 0.039287763681 0.347080006586
1.851827556019 -0.641604001295 0.169148911336 0.456042413582
0.673565331978 -0.382610049904 0.233823708921 0.275294822235
0.168626419621 -0.012877428759 -0.474103906013 0.029266033687
0.059428253135 -0.011565253116 -0.681875195374 -0.006397458869
Mg DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q10
1
2 0 1 7 3 2
30.653047963189 0.054377184080 -0.008503364657 -0.017403499711 0.041949376018 0.005685482959
12.924389070531 0.180093043263 -0.033268853396 0.019979586563 0.154513485142 0.031145413254
4.968377097667 -0.183378978769 0.039287763681 -0.035277033496 0.347080006586 0.054939424515
1.851827556019 -0.641604001295 0.169148911336 -0.203352520214 0.456042413582 0.123275320202
0.673565331978 -0.382610049904 0.233823708921 -0.348027990301 0.275294822235 -0.070548883335
0.168626419621 -0.012877428759 -0.474103906013 2.122888539507 0.029266033687 -0.608144728127
0.059428253135 -0.011565253116 -0.681875195374 -1.871583263111 -0.006397458869 -0.561501656268
Al SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q3
1
2 0 1 4 1 1
1.212902319099 0.095248915182 0.017523273525
0.454181446881 0.238368062117 0.031530615904
0.242418503788 -0.551005849330 -0.395233201731
0.078268495175 -0.241350820340 -0.270737591969
Al DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q3
1
2 0 2 4 2 2 1
1.212902319099 0.095248915182 -0.230241641025 0.017523273525 -0.081919506975 0.359233701644
0.454181446881 0.238368062117 -0.662191771394 0.031530615904 0.059600622511 0.610925184385
0.242418503788 -0.551005849330 1.692156327298 -0.395233201731 1.076271205166 1.758688383246
0.078268495175 -0.241350820340 -1.648320060523 -0.270737591969 -1.208390139070 0.735529744423
Si SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q4
1
2 0 1 4 1 1
1.256767641387 0.227718466600 0.067776267500
0.506394122478 -0.024323599300 -0.213716770200
0.238883845662 -0.558639778900 -0.409893726600
0.087336883836 -0.207272502200 -0.353922302700
Si DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q4
1
2 0 2 4 2 2 1
1.256767641387 0.227718466600 -1.025748084300 0.067776267500 0.099785628800 0.159026680300
0.506394122478 -0.024323599300 0.694283033300 -0.213716770200 -0.411985229800 0.392330436800
0.238883845662 -0.558639778900 0.058162561600 -0.409893726600 -0.057183126300 0.393085151800
0.087336883836 -0.207272502200 -0.258181009000 -0.353922302700 0.700307869400 0.550337119000
P SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q5
1
2 0 1 4 1 1
1.631862170786 0.335074115300 0.123299547600
0.708432685319 -0.023088252600 -0.351511376700
0.284968483654 -0.973819129700 -0.806870557100
0.098011823689 -0.292906884000 -0.517933891800
P DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q5
1
2 0 2 4 2 2 1
1.631862170786 0.335074115300 0.341512748800 0.123299547600 0.134459618400 0.174671506000
0.708432685319 -0.023088252600 0.008045537600 -0.351511376700 -0.389557392400 0.503029215100
0.284968483654 -0.973819129700 -0.851246931200 -0.806870557100 -0.138884374300 0.699184423900
0.098011823689 -0.292906884000 1.328906840600 -0.517933891800 1.062071606300 0.407460906200
S SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q6
1
2 0 1 4 1 1
2.215854692813 0.170962878400 0.092191824200
1.131470525271 0.127069405600 -0.162197093800
0.410168143974 -0.733925381700 -0.605594737600
0.140587330023 -0.176971633900 -0.213309789800
S DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q6
1
2 0 2 4 2 2 1
2.215854692813 0.170962878400 -0.080726543800 0.092191824200 0.057845138800 0.113762894700
1.131470525271 0.127069405600 -0.209877313900 -0.162197093800 -0.094737441500 0.350414093700
0.410168143974 -0.733925381700 0.683497090800 -0.605594737600 -0.369172638100 0.866785684700
0.140587330023 -0.176971633900 -0.625512739500 -0.213309789800 1.155699504700 0.217880463100
Cl SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q7
1
2 0 1 4 1 1
2.379078117601 0.349064979100 0.116462270400
1.470718465013 0.023265903500 -0.193945393700
0.461213474057 -1.015492630400 -0.463529682400
0.150014717415 -0.402599991500 -0.299834714700
Cl DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q7
1
2 0 2 4 2 2 1
2.379078117601 0.349064979100 0.153138206200 0.116462270400 0.160067891900 0.074898027900
1.470718465013 0.023265903500 0.170051509900 -0.193945393700 -0.212781225800 0.303856570000
0.461213474057 -1.015492630400 -0.702516267300 -0.463529682400 -0.439023237200 0.766878436800
0.150014717415 -0.402599991500 0.681437336600 -0.299834714700 1.036634179400 0.154947398700
Ar SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q8
1
2 0 1 5 1 1
3.936450214256 -0.126876868653 0.081197313256
2.888050686108 0.488558851459 -0.050560847288
0.925305548464 -0.356808308806 -0.382285987629
0.366456608488 -0.745538702598 -0.507927770980
0.128035915977 -0.148475482748 -0.248562045384
Ar DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q8
1
2 0 2 5 2 2 1
3.936450214256 -0.126876868653 -0.120853949683 0.081197313256 0.115242855583 0.118434272495
2.888050686108 0.488558851459 0.030456012450 -0.050560847288 -0.153264749918 -0.157989713634
0.925305548464 -0.356808308806 -0.229699408013 -0.382285987629 -0.074149829187 -0.072608763447
0.366456608488 -0.745538702598 1.833670881562 -0.507927770980 -0.965020325642 -0.967474418604
0.128035915977 -0.148475482748 -1.869800022555 -0.248562045384 1.384189599695 1.358175503076
K SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q9
1
2 0 1 6 2 1
2.891270375454 -0.125588343071 0.141760377816 0.586273841257
2.714957993897 -0.332679523247 0.045797253838 -0.600247660122
0.954062644964 0.579235654863 -0.270917640330 -0.331386642719
0.407596260029 0.640286613853 -0.523435976542 -0.345162964052
0.163339876080 0.132146903359 -0.040955544362 -0.129654083334
0.036854064168 0.136961207358 1.420210199250 -0.002662514210
K DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q9
1
2 0 2 6 3 2 1
2.891270375454 -0.125588343071 0.141760377816 0.092583173658 0.586273841257 0.174577931878 -0.022072489962
2.714957993897 -0.332679523247 0.045797253838 -0.045825704377 -0.600247660122 -0.189434477232 0.113984804892
0.954062644964 0.579235654863 -0.270917640330 0.363168058178 -0.331386642719 -0.078101098846 0.234486045475
0.407596260029 0.640286613853 -0.523435976542 -2.539586038548 -0.345162964052 -0.144666151565 0.234673259721
0.163339876080 0.132146903359 -0.040955544362 2.654427110393 -0.129654083334 0.092758894460 0.452553356262
0.036854064168 0.136961207358 1.420210199250 -0.693763482649 -0.002662514210 0.780744603300 0.480095027043
Ca SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q10
1
2 0 1 6 2 1
5.284985596557 -0.416182629697 -0.083912217567 0.064960038145
4.091752229122 0.887610504052 0.216895453968 0.014546526081
1.429520321762 -0.323549926958 -0.096935550443 -0.466720491908
0.614375507986 -0.908395199325 -0.502206578258 -0.634030899528
0.242970577562 -0.208971576432 -0.096821746914 -0.251681593814
0.055000158016 0.039132482825 1.342563762693 -0.000003936848
Ca DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q10
1
2 0 2 6 3 2 1
5.284985596557 -0.416182629697 -0.083912217567 -0.208574685974 0.064960038145 0.026515439739 -0.066630752510
4.091752229122 0.887610504052 0.216895453968 0.314510703283 0.014546526081 -0.028997969950 0.197842850864
1.429520321762 -0.323549926958 -0.096935550443 -0.601923136001 -0.466720491908 -0.073243851190 0.458365171560
0.614375507986 -0.908395199325 -0.502206578258 2.853614975011 -0.634030899528 -0.218228118923 0.372585742208
0.242970577562 -0.208971576432 -0.096821746914 -3.043287352030 -0.251681593814 0.144907690867 0.820156666086
0.055000158016 0.039132482825 1.342563762693 0.887844469398 -0.000003936848 0.854082269914 0.653032075293
Sc SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q11
1
2 0 2 6 2 1 1
7.596358558474 -0.005607824648 -0.000597439424 -0.092377568763 0.045120250343
3.531908044322 0.513266691301 0.153537412458 0.071267862889 0.192728189010
1.358432991102 -0.619613224500 -0.224168885145 0.468025381136 0.336183526558
0.543348479632 -0.729328581203 -0.458469756794 0.444181247677 0.405780027669
0.197283658533 -0.063678221084 0.072089942129 0.091871138246 0.446780401537
0.054428805670 -0.076152416285 1.048240218482 -0.004061267711 0.155178106722
Sc DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q11
1
2 0 3 6 3 2 2 1
7.596358558474 -0.005607824648 -0.000597439424 -0.002143930265 -0.092377568763 0.020935300558 0.045120250343 -0.026241824143 0.005774084495
3.531908044322 0.513266691301 0.153537412458 0.228058090414 0.071267862889 -0.024159604541 0.192728189010 -0.096234745142 -0.021058205466
1.358432991102 -0.619613224500 -0.224168885145 0.050489185834 0.468025381136 -0.177053431087 0.336183526558 -0.167689255408 -0.090318610966
0.543348479632 -0.729328581203 -0.458469756794 1.714744833607 0.444181247677 -0.236101867977 0.405780027669 -0.337050099684 -0.717025179002
0.197283658533 -0.063678221084 0.072089942129 -2.748813311572 0.091871138246 0.624399910851 0.446780401537 0.338357123973 -0.806018996967
0.054428805670 -0.076152416285 1.048240218482 1.327173437956 -0.004061267711 0.798174697757 0.155178106722 0.993267553023 -0.034431734574
Ti SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q12
1
2 0 2 6 2 1 1
7.884569925997 0.004750577412 -0.002690702837 -0.108736525246 0.052842407451
3.894698463070 0.499503858222 0.103956524568 0.100912855636 0.195986532018
1.513588828959 -0.664995883766 -0.256641947580 0.527328996047 0.330343722079
0.596768079836 -0.726044574739 -0.451591547817 0.468197803110 0.396808432313
0.222222125842 -0.029011079755 0.165167622946 0.077640626075 0.347092399871
0.077078461321 0.075171747143 0.993127316430 -0.007523238420 0.132320900948
Ti DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q12
1
2 0 3 6 3 2 2 1
7.884569925997 0.004750577412 -0.002690702837 0.075105591562 -0.108736525246 0.023185061556 0.052842407451 -0.038307431199 -0.002442658125
3.894698463070 0.499503858222 0.103956524568 0.048602853477 0.100912855636 -0.027189036213 0.195986532018 -0.076880250937 0.013119020987
1.513588828959 -0.664995883766 -0.256641947580 0.079732563787 0.527328996047 -0.230044390357 0.330343722079 -0.242486488988 -0.206817889885
0.596768079836 -0.726044574739 -0.451591547817 1.660896378972 0.468197803110 -0.126795185046 0.396808432313 -0.118369379707 -0.546596492823
0.222222125842 -0.029011079755 0.165167622946 -2.748651632733 0.077640626075 0.343517279356 0.347092399871 0.038099375809 -0.279145975103
0.077078461321 0.075171747143 0.993127316430 1.368227638651 -0.007523238420 0.946960702315 0.132320900948 1.046553050597 0.934394052863
V SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q13
1
2 0 2 6 2 1 1
7.984623749528 0.020761670278 0.003472483927 -0.127318262252 0.054932269310
4.192169946044 0.491008828907 0.116393516673 0.142383719999 0.194803913356
1.674403287155 -0.682491382781 -0.215217539970 0.556224679524 0.318207922138
0.666664577236 -0.670820374730 -0.436714762412 0.483736882428 0.350513304180
0.242419878750 -0.048891386418 0.104274844115 0.086227000831 0.324484835051
0.067390273084 -0.000084103227 1.134107947863 -0.004719320688 0.134088585517
V DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q13
1
2 0 3 6 3 2 2 1
7.984623749528 0.020761670278 0.003472483927 0.004588768658 -0.127318262252 0.022347856999 0.054932269310 -0.022459138650 -0.026581274918
4.192169946044 0.491008828907 0.116393516673 0.265023422395 0.142383719999 -0.034743188380 0.194803913356 -0.101116586232 0.051515222079
1.674403287155 -0.682491382781 -0.215217539970 0.055753124298 0.556224679524 -0.168852773516 0.318207922138 -0.120777522887 -0.165483508295
0.666664577236 -0.670820374730 -0.436714762412 1.571857662805 0.483736882428 -0.212388638969 0.350513304180 -0.254635388920 -0.672649310115
0.242419878750 -0.048891386418 0.104274844115 -2.575720417590 0.086227000831 0.567082913076 0.324484835051 0.328826511242 -0.518402997758
0.067390273084 -0.000084103227 1.134107947863 1.490359925888 -0.004719320688 0.737649031611 0.134088585517 0.919495386218 0.651022121928
Cr SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q14
1
2 0 2 6 2 1 1
8.512514788173 0.044157704927 0.005521331885 -0.106538347032 0.081830853262
4.473610317347 0.611382080738 0.102717317434 0.123956998990 0.165469927086
1.935100804674 -0.806653824181 -0.230184308969 0.572145261792 0.291295712802
0.787755660544 -0.813737787488 -0.583672998554 0.518904350249 0.315064211859
0.293768118617 -0.097787236037 0.171514456916 0.104097287875 0.298491580418
0.096285158065 -0.018725934011 1.121145454028 -0.012851161685 0.091086538491
Cr DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q14
1
2 0 3 6 3 2 2 1
8.512514788173 0.044157704927 0.005521331885 0.051983958707 -0.106538347032 0.019159720527 0.081830853262 -0.086435342501 0.010065113847
4.473610317347 0.611382080738 0.102717317434 -0.056754820192 0.123956998990 -0.039826791539 0.165469927086 -0.200410712475 -0.041960450278
1.935100804674 -0.806653824181 -0.230184308969 0.286788879281 0.572145261792 -0.183705969647 0.291295712802 -0.303533420852 -0.023503174374
0.787755660544 -0.813737787488 -0.583672998554 1.450866672422 0.518904350249 -0.237503427061 0.315064211859 -0.406252982054 -0.642426781332
0.293768118617 -0.097787236037 0.171514456916 -2.505465496286 0.104097287875 0.544755601203 0.298491580418 0.671193994691 -1.002149340367
0.096285158065 -0.018725934011 1.121145454028 1.333321045479 -0.012851161685 0.728237138423 0.091086538491 1.044472107589 -0.051749578559
Mn SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q15
1
2 0 2 6 2 1 1
8.544553301652 0.073093470228 0.007737617141 -0.112356559070 0.128427483264
4.848054813373 0.524172731625 0.080999035925 0.147232813006 0.251552231081
2.164526529348 -0.728865076153 -0.168390545215 0.595364746984 0.432303419394
0.889600577579 -0.719279115513 -0.484910732725 0.547990570294 0.462243734648
0.342420014284 -0.107062868546 0.161978409160 0.112195052476 0.410033587493
0.101924225526 -0.091391408123 0.922002216513 -0.006599984929 0.104488744702
Mn DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q15
1
2 0 3 6 3 2 2 1
8.544553301652 0.073093470228 0.007737617141 0.072614715676 -0.112356559070 -0.000918247791 0.128427483264 -0.098510232939 0.011600099044
4.848054813373 0.524172731625 0.080999035925 0.243235089119 0.147232813006 -0.022563980399 0.251552231081 -0.201137346341 -0.038269110382
2.164526529348 -0.728865076153 -0.168390545215 -0.083273051926 0.595364746984 -0.222689774520 0.432303419394 -0.372206024320 -0.006930134936
0.889600577579 -0.719279115513 -0.484910732725 1.528518694896 0.547990570294 -0.223281730802 0.462243734648 -0.283875478140 -0.593864975230
0.342420014284 -0.107062868546 0.161978409160 -2.382396811600 0.112195052476 0.787892008324 0.410033587493 0.535487181225 -0.731351385550
0.101924225526 -0.091391408123 0.922002216513 1.312464873250 -0.006599984929 0.923252070662 0.104488744702 0.884777948907 -0.410551623712
Fe SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q16
1
2 0 2 6 2 1 1
8.424366035773 -0.162658565315 -0.035363017559 -0.072847050506 0.110173914394
4.825219529323 -0.376899337900 -0.052967122649 0.142729813399 0.188638090829
2.198939257455 0.782922261822 0.047770046081 0.463643359935 0.309261422382
0.891660670520 0.668791717694 -0.303745487596 0.381142099471 0.329416033612
0.316230539846 0.044155272467 0.241839701006 0.065337400672 0.286237082129
0.103474049912 -0.109124318184 1.110613962319 -0.008571808472 0.085017978924
Fe DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q16
1
2 0 3 6 3 2 2 1
8.424366035773 -0.162658565315 -0.035363017559 -0.094078593184 -0.072847050506 -0.005733704721 0.110173914394 -0.070157127293 -0.006314368438
4.825219529323 -0.376899337900 -0.052967122649 -0.123947729175 0.142729813399 -0.013789178386 0.188638090829 -0.086799612151 0.010113549442
2.198939257455 0.782922261822 0.047770046081 -0.097232244128 0.463643359935 -0.102097633738 0.309261422382 -0.268972922540 -0.073675908597
0.891660670520 0.668791717694 -0.303745487596 -1.526375946562 0.381142099471 -0.120441338124 0.329416033612 -0.034996470754 -0.417006031951
0.316230539846 0.044155272467 0.241839701006 2.582854093079 0.065337400672 0.562339049496 0.286237082129 0.429744227008 -0.588459890648
0.103474049912 -0.109124318184 1.110613962319 -1.436336658778 -0.008571808472 0.724515320284 0.085017978924 0.805064206226 0.838504572352
Co SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q17
1
2 0 2 6 2 1 1
8.365267848849 0.325640340818 0.100399284242 0.065178086481 0.161970551713
4.376457504499 0.052133097592 0.035256534659 -0.270123287267 0.258523958001
1.999997730424 -0.771768661844 -0.356022277776 -0.523181103805 0.345535423988
0.834299833692 -0.451524705474 -0.484191598528 -0.351988387737 0.343948305407
0.307481719486 -0.065898239599 0.316152225672 -0.046316455477 0.268593856293
0.095840175724 -0.089785302253 1.048143547929 0.002689603563 0.072458934329
Co DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q17
1
2 0 3 6 3 2 2 1
8.365267848849 0.325640340818 0.100399284242 -0.037272221184 0.065178086481 -0.007853810191 0.161970551713 -0.150374171995 -0.004972248652
4.376457504499 0.052133097592 0.035256534659 0.130340578991 -0.270123287267 -0.005278972597 0.258523958001 -0.233094541861 -0.027876689140
1.999997730424 -0.771768661844 -0.356022277776 0.090277112993 -0.523181103805 -0.068346693868 0.345535423988 -0.433567358235 -0.105956196731
0.834299833692 -0.451524705474 -0.484191598528 1.325070368105 -0.351988387737 -0.063077394461 0.343948305407 0.030145546706 -0.735605287383
0.307481719486 -0.065898239599 0.316152225672 -2.625301782430 -0.046316455477 0.759497959451 0.268593856293 0.599205222587 -0.912105772173
0.095840175724 -0.089785302253 1.048143547929 1.561113649398 0.002689603563 0.543915652075 0.072458934329 0.957030486546 0.577467491892
Ni SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q18
1
2 0 2 6 2 1 1
10.077427756816 -0.169086929207 0.022677528942 -0.126427871284 0.093966508982
5.847735848326 -0.313749841130 0.057292097754 0.241165311699 0.269388431386
2.494032826008 0.766489587737 -0.198532965699 0.543849904725 0.374569463127
0.988354848429 0.557414017577 -0.427662657827 0.407338672608 0.368089865298
0.344978242158 0.031729942841 0.260121348436 0.053320914508 0.281719022542
0.099465768726 -0.025637387109 0.887675876654 -0.003779723220 0.071642894272
Ni DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q18
1
2 0 3 6 3 2 2 1
10.077427756816 -0.169086929207 0.022677528942 0.008641083176 -0.126427871284 -0.005476801255 0.093966508982 -0.033098284050 -0.001956691144
5.847735848326 -0.313749841130 0.057292097754 -0.136071800928 0.241165311699 -0.010936526817 0.269388431386 -0.127029492510 0.008799010286
2.494032826008 0.766489587737 -0.198532965699 0.002540653375 0.543849904725 -0.096663192733 0.374569463127 -0.196169938991 0.006398276758
0.988354848429 0.557414017577 -0.427662657827 -1.418467855641 0.407338672608 -0.097657540866 0.368089865298 -0.053996889860 0.204329631644
0.344978242158 0.031729942841 0.260121348436 2.550221093172 0.053320914508 0.508429500180 0.281719022542 0.149590629720 0.039178572608
0.099465768726 -0.025637387109 0.887675876654 -1.335540301345 -0.003779723220 0.911795065206 0.071642894272 1.026626831833 1.055662599287
Cu SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q11
1
2 0 2 6 1 1 1
5.804051150731 0.020918100390 -0.004381592772 0.275442696345
2.947777593081 -0.106208582202 0.017185613995 0.351705110927
1.271621207972 0.307397740339 -0.089805629814 0.331635969640
0.517173767860 0.240805274553 0.054415126660 0.259386540456
0.198006620331 -0.798718095004 0.446326740476 0.151105835782
0.061684232135 -0.738671023869 0.468516012555 0.030634833418
Cu DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q11
1
2 0 3 6 2 2 2 1
5.804051150731 0.020918100390 0.045720931893 -0.004381592772 -0.021109803873 0.275442696345 -0.101811263028 -0.016523760157
2.947777593081 -0.106208582202 -0.094026024883 0.017185613995 0.020960301873 0.351705110927 -0.207670618594 0.055142365254
1.271621207972 0.307397740339 -0.110623536813 -0.089805629814 0.233442747472 0.331635969640 -0.224161904198 -0.286656089760
0.517173767860 0.240805274553 -0.742218346329 0.054415126660 0.369266430953 0.259386540456 0.176105738988 -0.502349311598
0.198006620331 -0.798718095004 2.208107372713 0.446326740476 -1.405067129701 0.151105835782 0.210534119173 -0.508940020577
0.061684232135 -0.738671023869 -1.720016262377 0.468516012555 1.042169799071 0.030634833418 0.902456275117 0.682110135764
Zn SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q12
1
2 0 2 6 1 1 1
6.400812724595 0.021801105639 0.002944311709 0.285687212506
3.167793332690 -0.095613408620 -0.010450068121 0.358913949434
1.341703542578 0.274599856591 0.109519543853 0.326076466590
0.545418416941 0.137056274402 -0.060402922899 0.224403593782
0.222221794449 -0.625184197271 -0.531920972347 0.097325359555
0.079830045424 -0.482184818124 -0.498668813865 0.009048926598
Zn DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q12
1
2 0 3 6 2 2 2 1
6.400812724595 0.021801105639 0.042720631346 0.002944311709 0.015629658082 0.285687212506 -0.088263924683 -0.000548299003
3.167793332690 -0.095613408620 -0.109242428655 -0.010450068121 -0.063967389104 0.358913949434 -0.137258994504 0.001063691080
1.341703542578 0.274599856591 -0.024734012319 0.109519543853 -0.067544866326 0.326076466590 -0.221544327713 0.030739369071
0.545418416941 0.137056274402 -1.003647707301 -0.060402922899 -0.144585524038 0.224403593782 0.258114817153 0.504509433027
0.222221794449 -0.625184197271 2.351480103434 -0.531920972347 1.553520638132 0.097325359555 0.333724215761 0.222475088124
0.079830045424 -0.482184818124 -1.671373693342 -0.498668813865 -1.253104288811 0.009048926598 0.857995942810 0.894090639367
Ga SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q13
1
2 0 2 6 1 1 1
7.066653970373 0.004038828810 0.000167446202 -0.311164169605
3.428369180000 -0.049926015210 0.003362568505 -0.386388805667
1.430064114378 0.270487560795 0.130532105798 -0.341437057173
0.571610928613 0.114461485481 -0.096032824634 -0.204608212390
0.232196966975 -0.765662388169 -0.807329497232 -0.056129936831
0.076561670688 -0.411890094700 -0.419386452377 -0.001205250841
Ga DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q13
1
2 0 3 6 2 2 2 1
7.066653970373 0.004038828810 -0.031816598052 0.000167446202 0.029367472355 -0.311164169605 -0.152377671375 0.008402101637
3.428369180000 -0.049926015210 0.005769897361 0.003362568505 -0.090542574365 -0.386388805667 -0.200456714008 -0.016601774058
1.430064114378 0.270487560795 0.375790997895 0.130532105798 -0.084206693559 -0.341437057173 -0.304563164958 0.049257564549
0.571610928613 0.114461485481 0.388650732034 -0.096032824634 0.052258004145 -0.204608212390 0.349719373167 0.451920686398
0.232196966975 -0.765662388169 -1.779139618248 -0.807329497232 1.288732412987 -0.056129936831 0.455579311293 0.322063208269
0.076561670688 -0.411890094700 1.829743730735 -0.419386452377 -1.217068254825 -0.001205250841 0.817649971475 1.018553207480
Ge SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q4
1
2 0 1 4 1 1
3.751626352194 -0.081330564365 0.009035073443
1.419172362656 0.601635148115 0.102040890998
0.322428319082 -0.974594550901 -0.762506665117
0.110739925211 -0.656437584837 -0.400605035566
Ge DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q4
1
2 0 2 4 2 2 1
3.751626352194 -0.081330564365 0.131718200550 0.009035073443 -0.028177828258 -0.016817594331
1.419172362656 0.601635148115 -0.833571668129 0.102040890998 -0.184453915085 0.112319200324
0.322428319082 -0.974594550901 1.770142218328 -0.762506665117 1.459738649058 1.386642934635
0.110739925211 -0.656437584837 -1.762909730970 -0.400605035566 -1.461907495600 0.473933627779
As SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q5
1
2 0 1 4 1 1
1.098624139209 0.855667038605 0.312802805211
0.889293303816 -0.687764546866 -0.362619654191
0.234710973732 -0.705420359459 -0.425177185346
0.097981856094 -0.209729326520 -0.182957845017
As DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q5
1
2 0 2 4 2 2 1
1.098624139209 0.855667038605 -0.557301753073 0.312802805211 -0.238167652686 -0.102371891125
0.889293303816 -0.687764546866 -0.627315887673 -0.362619654191 0.216505388598 0.223787145639
0.234710973732 -0.705420359459 -2.016588485577 -0.425177185346 0.935056716086 0.988597507108
0.097981856094 -0.209729326520 1.439205779281 -0.182957845017 -1.485977479107 0.039413462750
Se SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q6
1
2 0 1 4 1 1
1.465689267622 0.522315327760 0.302629346132
1.029752381010 -0.177617010578 -0.349360567622
0.303575471349 -1.057800048233 -0.653355185785
0.107173147417 -0.299101385035 -0.381186874482
Se DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q6
1
2 0 2 4 2 2 1
1.465689267622 0.522315327760 0.109434486047 0.302629346132 0.397353185807 0.120897258750
1.029752381010 -0.177617010578 0.919860707697 -0.349360567622 -0.410169822544 -0.291516752716
0.303575471349 -1.057800048233 -1.719933785859 -0.653355185785 -0.626545135443 -1.069566209605
0.107173147417 -0.299101385035 2.073037006457 -0.381186874482 2.208055478040 -0.296658894209
Br SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q7
1
2 0 1 4 1 1
1.737392738120 0.698849040883 0.408222406946
0.995743043074 -0.178219675950 -0.559269850657
0.337588776628 -1.701043348622 -1.220407791913
0.115887043391 -0.358131187327 -0.708522727592
Br DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q7
1
2 0 2 4 2 2 1
1.737392738120 0.698849040883 -0.027829541950 0.408222406946 0.104199804352 0.735355883214
0.995743043074 -0.178219675950 0.121124053665 -0.559269850657 -0.028681992792 -2.354878683630
0.337588776628 -1.701043348622 -2.197717138458 -1.220407791913 -0.996384166266 -2.891234672063
0.115887043391 -0.358131187327 1.946344639416 -0.708522727592 3.770311426725 -0.592507107440
Kr SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q8
1
2 0 1 4 1 1
1.784435668906 0.810837662050 0.348552421052
1.005532891273 -0.533585820331 -0.573408630951
0.327795673641 -1.439836500217 -0.909538466141
0.108549688447 -0.206171398876 -0.408970770978
Kr DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q8
1
2 0 2 4 2 2 1
1.784435668906 0.810837662050 -0.329499714794 0.348552421052 -0.018676893124 -0.577769793404
1.005532891273 -0.533585820331 0.849588151788 -0.573408630951 -0.063596257231 -0.379378556605
0.327795673641 -1.439836500217 -2.926928041746 -0.909538466141 -0.786542637237 -1.203208979343
0.108549688447 -0.206171398876 1.961821687963 -0.408970770978 1.457080125376 1.674577778254
Rb SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q9
1
2 0 1 7 2 1
7.107230694150 -0.062218041672 -0.013507092266 0.035700265054
2.414406259100 0.488731908603 0.125115402960 -0.161483665734
1.134628425827 -0.101894960518 -0.042229797524 0.211536304024
0.483816136667 -0.827806256641 -0.296364033354 0.499666987934
0.198690371820 -0.304219423335 -0.278176269515 0.306717399916
0.078496630593 0.002468186208 0.316847793087 0.039955632038
0.029773227781 0.025109167182 0.829792452385 -0.000551065720
Rb DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q9
1
2 0 2 7 3 2 1
7.107230694150 -0.062218041672 -0.013507092266 0.027821303246 0.035700265054 -0.009299202459 -0.001936508600
2.414406259100 0.488731908603 0.125115402960 -0.230232762986 -0.161483665734 0.041686622213 -0.002780629610
1.134628425827 -0.101894960518 -0.042229797524 0.239146438168 0.211536304024 -0.062301116336 0.092739553255
0.483816136667 -0.827806256641 -0.296364033354 -0.001364253092 0.499666987934 -0.186160284116 0.347438745009
0.198690371820 -0.304219423335 -0.278176269515 1.281826773475 0.306717399916 -0.090677499009 0.636698242337
0.078496630593 0.002468186208 0.316847793087 -2.888698734643 0.039955632038 0.258184855427 0.573025473782
0.029773227781 0.025109167182 0.829792452385 1.751588992331 -0.000551065720 0.909374383359 0.565570253663
Sr SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q10
1
2 0 1 6 2 1
7.290111894735 0.069364270475 -0.016182746349 0.035659445929
2.536776771327 -0.571246927373 0.158928639982 -0.195822349727
1.283099546928 0.167836311459 -0.041157757852 0.260320252229
0.532449841650 0.904733330629 -0.431882417196 0.555386362294
0.211628059408 0.250907816117 -0.073959284415 0.267635587013
0.050841303698 0.007135721199 0.825600560103 0.001214128781
Sr DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q10
1
2 0 2 6 3 2 1
7.290111894735 0.069364270475 -0.016182746349 -0.139466774650 0.035659445929 0.013920724630 -0.000090724547
2.536776771327 -0.571246927373 0.158928639982 -0.692403611332 -0.195822349727 -0.076802870831 -0.010109417559
1.283099546928 0.167836311459 -0.041157757852 -0.230309165261 0.260320252229 0.101479121539 0.066689821534
0.532449841650 0.904733330629 -0.431882417196 -0.069075854659 0.555386362294 0.267329775450 0.181824639879
0.211628059408 0.250907816117 -0.073959284415 1.145292027845 0.267635587013 0.052802012061 0.278155352971
0.050841303698 0.007135721199 0.825600560103 -2.640301525895 0.001214128781 -0.501686484262 0.157444712589
Y SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q11
1
2 0 2 7 2 1 1
7.169829557085 0.064756738089 -0.022627762846 -0.024276685117 -0.000498514326
2.700922470615 -0.597719860262 0.235885458901 0.187917721906 -0.031403568872
1.376251109084 0.082122642041 -0.087291364288 -0.245232860710 0.127573561162
0.656916983532 0.966304799106 -0.405979470239 -0.598857920831 0.336722884287
0.281951576337 0.370251411162 -0.369782037034 -0.347360898522 0.474465039649
0.114567346626 0.047095993893 0.381463146281 -0.027444250529 0.383269025496
0.041587097849 0.121766951290 0.813527659184 -0.000772518245 0.124574151507
Y DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q11
1
2 0 3 7 3 2 2 1
7.169829557085 0.064756738089 -0.022627762846 0.003819575374 -0.024276685117 -0.007895618075 -0.000498514326 -0.004435490551 -0.001782791348
2.700922470615 -0.597719860262 0.235885458901 -0.198330198799 0.187917721906 0.069387220484 -0.031403568872 0.054881707361 0.012853512634
1.376251109084 0.082122642041 -0.087291364288 0.531158632032 -0.245232860710 -0.134631203363 0.127573561162 -0.129541942957 -0.087471625840
0.656916983532 0.966304799106 -0.405979470239 0.108726218382 -0.598857920831 -0.231880747338 0.336722884287 -0.597681869599 -0.650935776283
0.281951576337 0.370251411162 -0.369782037034 1.371830612307 -0.347360898522 -0.080179872806 0.474465039649 -0.136727173378 -0.584017959493
0.114567346626 0.047095993893 0.381463146281 -3.345342150310 -0.027444250529 0.520590734955 0.383269025496 0.038190788742 -0.696187518367
0.041587097849 0.121766951290 0.813527659184 2.147987485965 -0.000772518245 0.741032334112 0.124574151507 1.078804758995 0.524836449052
Zr SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q12
1
2 0 2 7 2 1 1
7.568385790028 -0.094978310907 -0.033616559232 -0.020865512366 -0.001689422502
2.940870125103 0.694261607918 0.288000788551 0.222352813741 -0.011935551626
1.478549725921 -0.214258448962 -0.141902662715 -0.319406707712 0.152103521468
0.699652747292 -0.923670545104 -0.452166355085 -0.588541345286 0.296191130217
0.314575404780 -0.327047026378 -0.381211768681 -0.309198403218 0.399124869129
0.129868596693 0.003239038466 0.526743157382 -0.019801636662 0.242072326904
0.046850569449 -0.007129719335 0.810803550660 -0.000524643311 0.048657150043
Zr DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q12
1
2 0 3 7 3 2 2 1
7.568385790028 -0.094978310907 -0.033616559232 -0.013349699986 -0.020865512366 -0.002290591691 -0.001689422502 -0.002354868577 0.003856737689
2.940870125103 0.694261607918 0.288000788551 -0.164712644101 0.222352813741 0.053781865205 -0.011935551626 0.026432470933 -0.013583377285
1.478549725921 -0.214258448962 -0.141902662715 0.533207302704 -0.319406707712 -0.122494830242 0.152103521468 -0.076453834071 -0.086468568432
0.699652747292 -0.923670545104 -0.452166355085 0.109420966738 -0.588541345286 -0.277888241330 0.296191130217 -0.273025800110 -0.563950845131
0.314575404780 -0.327047026378 -0.381211768681 1.392697829361 -0.309198403218 0.025966843597 0.399124869129 0.045119618315 -0.622062115242
0.129868596693 0.003239038466 0.526743157382 -3.337321484704 -0.019801636662 0.475807819736 0.242072326904 0.180401992175 -0.552753691412
0.046850569449 -0.007129719335 0.810803550660 2.074605849369 -0.000524643311 0.625967738574 0.048657150043 1.105393639621 0.165196094208
Nb SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q13
1
2 0 2 7 2 1 1
3.445688332127 6.967608357644 -3.377478792599 -0.840846380047 0.388363778921
3.361754070289 -7.592191163341 3.690016909917 0.956420493475 -0.389233499416
1.402769349742 0.489341601567 -0.310828636726 -0.276255708969 -0.232772054682
0.638107530614 0.749244219846 -0.462987145063 -0.340280885378 -0.367470032847
0.297916452528 0.168228854756 -0.275959272761 -0.120882245268 -0.373135144785
0.134531184887 -0.010188517089 0.576706104059 -0.004779969154 -0.185455779821
0.051687918628 0.006294814846 0.631490283017 -0.000211964161 -0.039160568093
Nb DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q13
1
2 0 3 7 3 2 2 1
3.445688332127 6.967608357644 -3.377478792599 8.753281549590 -0.840846380047 0.156868559129 0.388363778921 0.459373932984 0.464314945457
3.361754070289 -7.592191163341 3.690016909917 -8.926202800310 0.956420493475 -0.211987417412 -0.389233499416 -0.467868954158 -0.427447517961
1.402769349742 0.489341601567 -0.310828636726 0.633972204920 -0.276255708969 0.225373426671 -0.232772054682 -0.169379157593 -0.197717184453
0.638107530614 0.749244219846 -0.462987145063 -0.111601241388 -0.340280885378 0.183794395021 -0.367470032847 -0.323135603674 -0.588178917976
0.297916452528 0.168228854756 -0.275959272761 1.410604379810 -0.120882245268 -0.165885709655 -0.373135144785 0.023106426168 -0.476010923425
0.134531184887 -0.010188517089 0.576706104059 -3.231399119388 -0.004779969154 -0.336057891318 -0.185455779821 -0.086482885111 -0.466998469570
0.051687918628 0.006294814846 0.631490283017 2.118393728700 -0.000211964161 -0.786575100596 -0.039160568093 1.131690269915 0.648887813696
Mo SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q14
1
2 0 2 7 2 1 1
2.540273246178 -0.578530819221 0.207479779241 0.307100812758 -0.149151531382
1.999996221023 0.255133124027 -0.231957971109 -0.375633370985 0.289650418561
0.894040376874 0.676100594670 0.285544120446 -0.244205356948 0.207391250228
0.439256605865 0.131763425580 0.062954195096 -0.177325998176 0.312615422763
0.189497802537 0.085911973535 -0.210930323620 -0.016882413378 0.200727667932
0.083802212693 -0.062285567387 -0.868201464922 -0.000916114554 0.047819428716
0.052948764137 0.016176877393 -0.574266536022 0.000883614589 0.013662121505
Mo DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q14
1
2 0 3 7 3 2 2 1
2.540273246178 -0.578530819221 0.207479779241 -0.299914438061 0.307100812758 -0.056135943926 -0.149151531382 0.078318936957 0.090482429273
1.999996221023 0.255133124027 -0.231957971109 -0.417466028636 -0.375633370985 0.137590516968 0.289650418561 -0.193587305622 -0.158221499177
0.894040376874 0.676100594670 0.285544120446 0.515341081590 -0.244205356948 0.160869646404 0.207391250228 -0.376645017726 -0.294586192143
0.439256605865 0.131763425580 0.062954195096 -0.748853953260 -0.177325998176 -0.132932627695 0.312615422763 -0.186682023670 -0.705339054554
0.189497802537 0.085911973535 -0.210930323620 1.300969236640 -0.016882413378 -0.383867077982 0.200727667932 0.236167100944 -0.270988043507
0.083802212693 -0.062285567387 -0.868201464922 -3.373816977234 -0.000916114554 -0.526274675338 0.047819428716 0.096109040144 -0.475221485624
0.052948764137 0.016176877393 -0.574266536022 1.973814085745 0.000883614589 -0.535005148259 0.013662121505 1.079607069896 0.639098431599
Tc SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q15
1
2 0 2 7 2 1 1
3.164224765901 -4.936025404648 2.690105911399 1.875473204955 -0.315743748171
3.111533459421 5.402033503677 -2.906113798449 -1.589412009269 0.248590535878
1.923601224823 -0.382432085374 0.205154484199 -0.484599011050 0.277986264842
0.887428259225 -0.325518324167 0.411180892172 -0.878565217193 0.337694430891
0.387592572799 -0.122553923184 0.110130628461 -0.345096002980 0.419921218350
0.151375638104 0.091448243559 -0.679068092339 -0.016891045364 0.202434518908
0.052897942898 0.094934643036 -0.799513230137 0.002744375423 0.022350450321
Tc DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q15
1
2 0 3 7 3 2 2 1
3.164224765901 -4.936025404648 2.690105911399 8.299735456543 1.875473204955 -0.389124278660 -0.315743748171 0.453605787389 0.417278606867
3.111533459421 5.402033503677 -2.906113798449 -8.422380593905 -1.589412009269 0.310379586569 0.248590535878 -0.430318362917 -0.352874423698
1.923601224823 -0.382432085374 0.205154484199 0.605501825023 -0.484599011050 0.219977647323 0.277986264842 -0.192462070398 -0.135620561050
0.887428259225 -0.325518324167 0.411180892172 -0.244963673523 -0.878565217193 0.144726968569 0.337694430891 -0.252253826854 -0.492425087615
0.387592572799 -0.122553923184 0.110130628461 1.309565408916 -0.345096002980 -0.226102503229 0.419921218350 -0.096741785658 -0.446932223217
0.151375638104 0.091448243559 -0.679068092339 -3.154717953969 -0.016891045364 -0.394462618190 0.202434518908 -0.085506487189 -0.445111357421
0.052897942898 0.094934643036 -0.799513230137 2.197244299784 0.002744375423 -0.648372090195 0.022350450321 1.149052887456 0.721221763063
Ru SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q16
1
2 0 2 7 2 1 1
2.787485846721 0.419245156353 0.847305490262 -2.358144554736 0.788526811934
2.671513807197 0.402523023175 -1.207617992281 2.345239865410 -0.863711338604
1.595751289168 -0.808149719838 0.513111660606 0.317793572742 -0.053253108229
0.821527061530 -0.477224887406 0.129164670091 0.512263090829 -0.202587225418
0.376346360068 -0.163265585552 0.268674181220 0.188482905753 -0.146122499622
0.192696937194 -0.088262869679 -0.408874960105 0.000829620006 -0.095330219372
0.068097557464 -0.260996120571 -0.797339816834 0.001387096163 -0.024995451964
Ru DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q16
1
2 0 3 7 3 2 2 1
2.787485846721 0.419245156353 0.847305490262 6.921824287372 -2.358144554736 -0.707900609304 0.788526811934 0.431581913720 0.626906168798
2.671513807197 0.402523023175 -1.207617992281 -7.215911406936 2.345239865410 0.713232939519 -0.863711338604 -0.493940272079 -0.640462793210
1.595751289168 -0.808149719838 0.513111660606 0.791734614725 0.317793572742 0.156002828255 -0.053253108229 -0.106350839479 -0.104374234384
0.821527061530 -0.477224887406 0.129164670091 -0.269179658833 0.512263090829 0.255718656921 -0.202587225418 -0.431181078906 -0.721109469116
0.376346360068 -0.163265585552 0.268674181220 1.108319334214 0.188482905753 -0.505228683203 -0.146122499622 0.055386787557 -0.474329276924
0.192696937194 -0.088262869679 -0.408874960105 -3.154973580527 0.000829620006 -0.444948207050 -0.095330219372 0.157949246530 -0.620019133396
0.068097557464 -0.260996120571 -0.797339816834 1.934939194182 0.001387096163 -0.452796474664 -0.024995451964 1.037559058652 0.466016266685
Rh SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q17
1
2 0 2 6 2 1 1
3.157817444361 0.760084070950 0.239207051701 -0.336193318541 -0.176446839307
2.683291075925 -0.255650224037 -0.091067207483 0.373953992584 0.261743358411
1.140786095845 -1.025626679377 -0.520689753906 0.300684698668 0.174717739794
0.492081007160 -0.234415477939 -0.274976137245 0.141457244144 0.188746290944
0.192543904978 0.046321838032 0.534686741279 0.007751787318 0.112894420897
0.066486620394 0.135748106274 0.896548625743 0.000117823467 0.021703317232
Rh DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q17
1
2 0 3 6 3 2 2 1
3.157817444361 0.760084070950 0.239207051701 -0.176908781955 -0.336193318541 -0.088125446787 -0.176446839307 -0.026270559744 0.115615533976
2.683291075925 -0.255650224037 -0.091067207483 0.468944646941 0.373953992584 0.061257175816 0.261743358411 -0.026406732314 -0.111111060683
1.140786095845 -1.025626679377 -0.520689753906 -0.120831837016 0.300684698668 -0.192303757667 0.174717739794 -0.254749961865 -0.622696187547
0.492081007160 -0.234415477939 -0.274976137245 1.313841940318 0.141457244144 0.290786768179 0.188746290944 0.046758963178 -0.157786278903
0.192543904978 0.046321838032 0.534686741279 -3.287648327719 0.007751787318 0.580565362723 0.112894420897 0.048917987662 -0.581950444165
0.066486620394 0.135748106274 0.896548625743 1.948301386804 0.000117823467 0.790444403671 0.021703317232 0.972191217603 0.993182295696
Rh SZV-MOLOPT-SR-GTH-q9
1
2 0 2 6 1 1 1
3.902721449032 0.016652865171 -0.008699428728 -0.112417659954
1.999830271997 -0.133395648426 0.046572987907 0.348017742874
0.879887627395 0.373099930807 -0.153463590375 0.381775351795
0.363794442257 0.298777744612 -0.052550610965 0.335875585916
0.140096726529 -0.924610879301 0.949493319446 0.146687236468
0.042562039477 -0.455102584336 0.423881871378 0.013082339937
Rh SZVP-MOLOPT-SR-GTH-q9
1
2 0 2 6 2 1 2
3.902721449032 0.016652865171 -0.068138878878 -0.008699428728 -0.112417659954 -0.059777116284
1.999830271997 -0.133395648426 -0.004871048934 0.046572987907 0.348017742874 0.202056639971
0.879887627395 0.373099930807 0.649713932179 -0.153463590375 0.381775351795 0.110186767731
0.363794442257 0.298777744612 -0.021734587290 -0.052550610965 0.335875585916 0.064547743479
0.140096726529 -0.924610879301 -1.860437433134 0.949493319446 0.146687236468 -0.989654088355
0.042562039477 -0.455102584336 1.740659313641 0.423881871378 0.013082339937 -0.289820583737
Rh DZVP-MOLOPT-SR-GTH-q9
1
2 0 3 6 2 2 2 1
3.902721449032 0.016652865171 -0.068138878878 -0.008699428728 -0.059391469214 -0.112417659954 -0.059777116284 -0.003558664914
1.999830271997 -0.133395648426 -0.004871048934 0.046572987907 0.041960437254 0.348017742874 0.202056639971 -0.044875919808
0.879887627395 0.373099930807 0.649713932179 -0.153463590375 0.518188755943 0.381775351795 0.110186767731 0.283349273890
0.363794442257 0.298777744612 -0.021734587290 -0.052550610965 -0.216591015187 0.335875585916 0.064547743479 1.043919000870
0.140096726529 -0.924610879301 -1.860437433134 0.949493319446 -0.898213733147 0.146687236468 -0.989654088355 -0.791074751670
0.042562039477 -0.455102584336 1.740659313641 0.423881871378 1.173029461392 0.013082339937 -0.289820583737 -0.082082714309
Pd SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q18
1
2 0 2 6 1 1 1
3.408675573589 -0.132466784026 -0.567545309589 -0.237012042169
3.102531722049 -0.437179496952 0.553597861423 0.281832849168
1.644492988513 0.691818466230 0.309106812808 0.110086701020
0.791839035568 0.350166504373 0.314239136372 0.167791703969
0.316235520337 0.074477347669 0.070008169012 0.139346360820
0.109243742847 -0.009869037755 -0.003111197582 0.062460911300
Pd DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q18
1
2 0 3 6 2 2 2 1
3.408675573589 -0.132466784026 0.029290454237 -0.567545309589 0.092784274333 -0.237012042169 0.095368996052 -0.073961706459
3.102531722049 -0.437179496952 0.192782667373 0.553597861423 -0.071388535306 0.281832849168 -0.080649769787 0.103257171864
1.644492988513 0.691818466230 -0.427625425484 0.309106812808 -0.179050519933 0.110086701020 -0.295200859905 -0.351204999462
0.791839035568 0.350166504373 -0.357653431542 0.314239136372 -0.049934153069 0.167791703969 0.018285464999 -0.414552037766
0.316235520337 0.074477347669 0.052946309434 0.070008169012 0.231812779555 0.139346360820 -0.027457577038 -0.637088708585
0.109243742847 -0.009869037755 1.328390548434 -0.003111197582 0.958384247940 0.062460911300 1.416457521209 1.171833433651
Ag SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q11
1
2 0 2 5 1 1 1
2.586709178255 0.043754600978 0.022644943791 -0.228119986020
1.295159890890 -0.065091062805 -0.041727270135 -0.411112871153
0.553039826122 -0.405167335465 -0.158228872130 -0.391768462286
0.211183058137 0.497578418798 0.484453657192 -0.227577654035
0.062847168062 0.619659047740 0.747373652696 -0.034845530428
Ag DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q11
1
2 0 3 5 2 2 2 1
2.586709178255 0.043754600978 0.016002004018 0.022644943791 0.005366630333 -0.228119986020 -0.065708005966 0.049544247949
1.295159890890 -0.065091062805 -0.036550568555 -0.041727270135 0.118122315157 -0.411112871153 -0.164499674965 -0.230239586867
0.553039826122 -0.405167335465 1.349533052863 -0.158228872130 0.689957680364 -0.391768462286 -0.083405899269 -0.501645626428
0.211183058137 0.497578418798 -2.535842013811 0.484453657192 -1.573396135858 -0.227577654035 -0.038684987758 -0.563865046243
0.062847168062 0.619659047740 1.655664881614 0.747373652696 1.108931560435 -0.034845530428 1.073281933345 0.515376673117
Cd SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q12
1
2 0 2 5 1 1 1
2.617301292227 0.056942862843 0.032277317911 -0.270406154064
1.315617684053 -0.111910427538 -0.096634842893 -0.407839310946
0.573375899853 -0.420173785813 -0.083107933622 -0.363233448773
0.222222213763 0.564376116618 0.419549254990 -0.168907403589
0.076307136525 0.789967059806 0.795089873672 -0.013172843723
Cd DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q12
1
2 0 3 5 2 2 2 1
2.617301292227 0.056942862843 0.085229465042 0.032277317911 0.051510843904 -0.270406154064 -0.064920306950 -0.038770557595
1.315617684053 -0.111910427538 -0.202708060768 -0.096634842893 -0.059783928261 -0.407839310946 -0.152553100915 -0.110107626346
0.573375899853 -0.420173785813 1.542506765787 -0.083107933622 0.615455610766 -0.363233448773 0.032121836723 -0.034014284171
0.222222213763 0.564376116618 -2.827046600082 0.419549254990 -1.767302700397 -0.168907403589 -0.117391708980 -0.107254575233
0.076307136525 0.789967059806 1.744522478935 0.795089873672 1.158998093237 -0.013172843723 1.045519107194 1.059683456620
In SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q13
1
2 0 2 6 1 1 1
3.101675464995 -0.014756989563 -0.002337235001 0.245121261683
1.829866249849 -0.064345448008 0.031433449222 0.432609058860
0.898324196118 0.435246205245 -0.178879364380 0.486649088749
0.389454004688 -0.080147974732 0.140416923228 0.288251501897
0.162701041351 -0.728191656411 0.548122424076 0.057468890352
0.059412871673 -0.313235936982 0.384462238049 -0.000258770565
In DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q13
1
2 0 3 6 2 2 2 1
3.101675464995 -0.014756989563 -0.110029580336 -0.002337235001 0.052839464904 0.245121261683 -0.012257945606 0.018888332958
1.829866249849 -0.064345448008 0.153222489077 0.031433449222 -0.110752586447 0.432609058860 -0.110028720800 -0.034470276859
0.898324196118 0.435246205245 0.391315648506 -0.178879364380 -0.100516978998 0.486649088749 -0.199975755292 0.113987435924
0.389454004688 -0.080147974732 0.337603965479 0.140416923228 0.023776328126 0.288251501897 0.335339132093 0.644348565644
0.162701041351 -0.728191656411 -1.893798269373 0.548122424076 1.285364410462 0.057468890352 0.399314422381 0.277069768884
0.059412871673 -0.313235936982 1.933683990690 0.384462238049 -1.445573560596 -0.000258770565 0.813978718300 0.799646050773
Sn SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q4
1
2 0 1 5 1 1
0.666669575074 0.689214482698 0.249601611539
0.486831392324 -0.512955759145 -0.282734426066
0.172775679838 -0.598032924010 -0.235164953470
0.065536149861 -0.215612744096 -0.261775353331
0.063643963946 0.056968014830 0.117722874377
Sn DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q4
1
2 0 2 5 2 2 1
0.666669575074 0.689214482698 0.597390157534 0.249601611539 0.315252873428 0.457406998777
0.486831392324 -0.512955759145 -0.578949723335 -0.282734426066 -0.456284996504 -0.671314814330
0.172775679838 -0.598032924010 -0.232486513252 -0.235164953470 0.160480606525 -0.579588972796
0.065536149861 -0.215612744096 -1.308667699314 -0.261775353331 -1.088783079841 -1.650667611807
0.063643963946 0.056968014830 2.152315008945 0.117722874377 1.400518346191 0.726312420432
Sb SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q5
1
2 0 1 5 1 1
0.757214368696 0.691593689520 0.756051462053
0.576116222147 -0.351217469046 -0.792348307348
0.244349272369 -0.615740163850 -0.378296806004
0.160329448814 -0.264402217378 -0.611128127466
0.073465983327 -0.171357973436 -0.255229944153
Sb DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q5
1
2 0 2 5 2 2 1
0.757214368696 0.691593689520 1.088920140322 0.756051462053 0.641112817519 0.801626688859
0.576116222147 -0.351217469046 -0.822676611872 -0.792348307348 -0.692298068143 -0.889703632274
0.244349272369 -0.615740163850 0.211516912099 -0.378296806004 -0.178293615513 -1.240429938237
0.160329448814 -0.264402217378 -1.715750005616 -0.611128127466 -0.751513283235 -2.058418758569
0.073465983327 -0.171357973436 2.700437428872 -0.255229944153 1.854777651762 0.223525953909
Te SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q6
1
2 0 1 5 1 1
0.871170553457 -0.768209530501 -0.201075823729
0.666552751461 0.368144626623 0.204460083751
0.260565380434 0.833378133558 0.154271149685
0.171876990300 0.191335229653 0.113448742480
0.082233548720 0.215694921905 0.106354644586
Te DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q6
1
2 0 2 5 2 2 1
0.871170553457 -0.768209530501 0.791359979104 -0.201075823729 0.531876807227 0.753248997934
0.666552751461 0.368144626623 -0.650859183208 0.204460083751 -0.682761765123 -0.946881734404
0.260565380434 0.833378133558 0.702283405156 0.154271149685 0.282705036438 -0.783009060844
0.171876990300 0.191335229653 -1.929360042093 0.113448742480 -0.665024191612 -1.602503279568
0.082233548720 0.215694921905 2.377910783672 0.106354644586 1.691098378374 0.055752014401
I SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q7
1
2 0 1 5 1 1
0.966172693776 -0.472463189351 -0.431253473002
0.828885570527 -0.046174838614 0.405448133098
0.367159310806 0.674866028669 0.154408288042
0.201369106832 0.441846190432 0.307131088797
0.083015071126 0.147700751496 0.151452356751
I DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q7
1
2 0 2 5 2 2 1
0.966172693776 -0.472463189351 1.555822203873 -0.431253473002 0.437499136144 0.790909981479
0.828885570527 -0.046174838614 -0.405245398304 0.405448133098 -0.360836974979 -0.706739130323
0.367159310806 0.674866028669 0.837346281042 0.154408288042 -0.426955819328 -1.146102256372
0.201369106832 0.441846190432 -2.170714561688 0.307131088797 -0.142879089720 -1.473453298743
0.083015071126 0.147700751496 2.099200395478 0.151452356751 1.946428231727 -0.517749701272
Xe SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q8
1
2 0 1 5 1 1
1.060135338393 0.595086879307 -0.455562867881
0.666666004946 -0.333303102706 0.584858919323
0.277808854324 -0.853453515069 0.556607088551
0.171463992710 0.008584975685 0.284690856924
0.096899106515 -0.148160183031 0.213921134179
Xe DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q8
1
2 0 2 5 2 2 1
1.060135338393 0.595086879307 1.159498326834 -0.455562867881 0.341641892911 0.461999932788
0.666666004946 -0.333303102706 -0.700514321869 0.584858919323 -0.637621905684 -0.861718349639
0.277808854324 -0.853453515069 0.843332917012 0.556607088551 0.421389646121 -0.690146245180
0.171463992710 0.008584975685 -2.438781702578 0.284690856924 -1.036777647654 -2.060830843444
0.096899106515 -0.148160183031 2.027210394018 0.213921134179 2.018039151988 0.570372103567
Cs SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q9
1
2 0 1 6 2 1
1.000865707027 0.280322352634 0.098179355219 -0.360207388692
0.913482115012 0.358344637273 -0.098255007626 -0.016242892143
0.666653730505 -0.489376812003 0.118067108510 0.500190150119
0.332485858625 -0.512310150761 -0.480608369395 0.336498234976
0.149836705312 -0.141743262814 0.078136295233 0.344475837226
0.026691284164 0.280660075501 1.173263741421 0.011885241412
Cs DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q9
1
2 0 2 6 3 2 1
1.000865707027 0.280322352634 0.098179355219 0.031141586311 -0.360207388692 0.002335867187 0.147697150754
0.913482115012 0.358344637273 -0.098255007626 0.330103917383 -0.016242892143 0.084765416923 0.071945154769
0.666653730505 -0.489376812003 0.118067108510 -0.659442112080 0.500190150119 -0.132236014043 -0.240447290500
0.332485858625 -0.512310150761 -0.480608369395 3.043138449037 0.336498234976 -0.036101912675 -0.535530906149
0.149836705312 -0.141743262814 0.078136295233 -3.444995658743 0.344475837226 -0.076534707873 -0.669534557468
0.026691284164 0.280660075501 1.173263741421 1.178266960491 0.011885241412 1.106818006414 0.388389576072
Ba SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q10
1
2 0 1 6 2 1
1.099107387393 -0.265977603953 0.133167313532 -0.076120521522
1.042415611430 -0.548867124949 0.303553076384 0.581707053986
0.923815583300 0.534778251294 -0.187596947384 -0.513377720928
0.409515187180 0.587584269233 -0.829784858376 -0.199996660495
0.166000524554 0.112796348364 0.080177822791 -0.129413972483
0.038868137908 -0.097599163432 1.388751874990 0.001685949311
Ba DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q10
1
2 0 2 6 3 2 1
1.099107387393 -0.265977603953 0.133167313532 0.290876128104 -0.076120521522 0.156054210447 0.457091203328
1.042415611430 -0.548867124949 0.303553076384 -0.457720153751 0.581707053986 0.034898462239 -0.051884397940
0.923815583300 0.534778251294 -0.187596947384 0.955681723101 -0.513377720928 -0.112603657198 -0.325084641003
0.409515187180 0.587584269233 -0.829784858376 -3.839746465310 -0.199996660495 -0.398760799348 -1.103831466587
0.166000524554 0.112796348364 0.080177822791 3.559104747841 -0.129413972483 0.013035859628 -1.307997155338
0.038868137908 -0.097599163432 1.388751874990 -1.406284723707 0.001685949311 0.806788017038 -0.503750948349
Hf SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q12
1
2 0 2 6 2 1 1
2.671196497548 0.788939427855 0.166407997203 -0.301974408389 -0.047796823905
2.597200237263 -0.135944993309 0.121000538909 0.293385766135 0.040716807355
1.091215248046 -0.911502384031 -0.450097538431 0.044171452367 0.281226003531
0.482780902120 -0.403765732131 -0.527116158052 0.050912843752 0.563159769901
0.184203719686 -0.116982787286 0.367518491637 0.006790589259 0.537885417612
0.060257634881 -0.118019349325 0.917540530320 -0.000081217891 0.138650274135
Hf DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q12
1
2 0 3 6 3 2 2 1
2.671196497548 0.788939427855 0.166407997203 -0.808044747643 -0.301974408389 0.200618001886 -0.047796823905 -0.576358120326 0.136965103461
2.597200237263 -0.135944993309 0.121000538909 0.502710504170 0.293385766135 -0.131814094303 0.040716807355 0.121047786291 -0.101127257056
1.091215248046 -0.911502384031 -0.450097538431 -0.571536407023 0.044171452367 -0.119671510085 0.281226003531 -0.260083157654 -0.239844496668
0.482780902120 -0.403765732131 -0.527116158052 1.567869205746 0.050912843752 -0.209054741982 0.563159769901 -0.061407406614 -0.448266650992
0.184203719686 -0.116982787286 0.367518491637 -3.196670125867 0.006790589259 -0.050569947887 0.537885417612 -0.642967474054 -0.402343230211
0.060257634881 -0.118019349325 0.917540530320 1.895484387467 -0.000081217891 -0.947169815010 0.138650274135 0.976981432228 1.144416860469
Ta SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q13
1
2 0 2 6 2 1 1
2.946055777701 0.481243902001 -0.039175358113 0.388448534264 -0.093115240785
2.777081321651 -0.000792758352 0.308251777475 -0.366342974440 0.111690390706
1.000199049661 -0.863712437729 -0.568363162228 -0.156083711841 0.225370492392
0.459026245077 -0.356339626223 -0.406417265286 -0.108217872947 0.293416264804
0.201289293145 -0.023090355735 0.248901497428 -0.015667426694 0.298377389246
0.065633603795 -0.015350833125 0.839900958846 0.000163546036 0.101787930127
Ta DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q13
1
2 0 3 6 3 2 2 1
2.946055777701 0.481243902001 -0.039175358113 -0.219388739489 0.388448534264 -0.107938517042 -0.093115240785 -0.050799537716 0.071927166904
2.777081321651 -0.000792758352 0.308251777475 0.403285867163 -0.366342974440 0.047342767090 0.111690390706 0.051196996245 -0.015240206083
1.000199049661 -0.863712437729 -0.568363162228 -0.077743160108 -0.156083711841 -0.041740097950 0.225370492392 -0.295019586907 -0.470524112950
0.459026245077 -0.356339626223 -0.406417265286 1.717095624131 -0.108217872947 0.095987055932 0.293416264804 -0.181398283746 -0.645020041639
0.201289293145 -0.023090355735 0.248901497428 -3.203010923833 -0.015667426694 0.541275844761 0.298377389246 -0.083413162524 -0.819326850350
0.065633603795 -0.015350833125 0.839900958846 2.207786277506 0.000163546036 1.013357766701 0.101787930127 1.239644127245 0.794184603929
W SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q14
1
2 0 2 6 2 1 1
3.103253876757 0.441154908462 -0.046848871737 0.516608286752 -0.104347730230
2.893835485057 0.301691972314 0.288483139662 -0.467840628709 0.135920880880
1.106150599362 -1.218290751007 -0.497581763775 -0.270577331119 0.396440765199
0.501100356736 -0.518231686854 -0.399441949193 -0.201524408230 0.551980290722
0.214446586103 -0.084224251837 0.243845988221 -0.022741809925 0.520355492616
0.074662878487 -0.194908755488 0.767604001481 0.002782169859 0.166409595366
W DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q14
1
2 0 3 6 3 2 2 1
3.103253876757 0.441154908462 -0.046848871737 0.061298236069 0.516608286752 -0.857438192378 -0.104347730230 0.147146022027 0.063493654940
2.893835485057 0.301691972314 0.288483139662 0.240334881954 -0.467840628709 0.847145939975 0.135920880880 -0.154506508676 -0.017539591740
1.106150599362 -1.218290751007 -0.497581763775 -0.484396153573 -0.270577331119 -0.102821415305 0.396440765199 -0.271607294299 -0.299829989865
0.501100356736 -0.518231686854 -0.399441949193 1.821350211035 -0.201524408230 0.202413605224 0.551980290722 -0.086061740572 -0.841712144112
0.214446586103 -0.084224251837 0.243845988221 -3.376374627548 -0.022741809925 0.726346128053 0.520355492616 -0.074473115136 -0.801669560536
0.074662878487 -0.194908755488 0.767604001481 1.871608065172 0.002782169859 1.071006452855 0.166409595366 1.370657399699 0.359000011573
Re SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q15
1
2 0 2 6 2 1 1
3.240620484285 0.518163100285 -0.250238063014 0.468480577212 -0.072782318249
2.835126642764 0.195266488444 0.421668475444 -0.390221082301 0.122612230842
1.164528911859 -1.218515127381 -0.468452769005 -0.460013931050 0.480667297031
0.530722413547 -0.526678086213 -0.480290161831 -0.325605406180 0.649752314300
0.234483312957 0.013465891784 0.546638137882 -0.033295571228 0.547928673428
0.080543361521 0.073473765653 1.175883886226 0.000112993288 0.124811170239
Re DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q15
1
2 0 3 6 3 2 2 1
3.240620484285 0.518163100285 -0.250238063014 -0.143105506392 0.468480577212 -0.321600051025 -0.072782318249 0.025724531725 -0.094952415125
2.835126642764 0.195266488444 0.421668475444 0.282261176246 -0.390221082301 0.399779900733 0.122612230842 -0.054892892051 0.167119769419
1.164528911859 -1.218515127381 -0.468452769005 -0.091681345615 -0.460013931050 -0.473028481025 0.480667297031 -0.324411259630 -0.392227058286
0.530722413547 -0.526678086213 -0.480290161831 1.803552484337 -0.325605406180 0.144355698544 0.649752314300 -0.308280195070 -0.743838252325
0.234483312957 0.013465891784 0.546638137882 -3.327790605170 -0.033295571228 0.634911741065 0.547928673428 -0.127571404930 -1.130445599596
0.080543361521 0.073473765653 1.175883886226 2.036392104934 0.000112993288 0.654149241066 0.124811170239 1.436351247342 0.187517650202
Os SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q16
1
2 0 2 6 2 1 1
3.254044521240 0.750520917538 -0.143104881416 0.300026803534 0.074118403382
2.913080457815 -0.151830818511 0.445036489078 -0.259358262119 -0.115497320573
1.267677044450 -0.946576386912 -0.597290651826 -0.221193553941 -0.384061295904
0.604328817602 -0.387028536076 -0.626533321263 -0.169922484236 -0.478648993701
0.281958732679 -0.114632827845 0.617675737134 -0.022924623249 -0.460410219053
0.105080883429 -0.043141212439 0.420830468078 0.003128164174 -0.078890551925
Os DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q16
1
2 0 3 6 3 2 2 1
3.254044521240 0.750520917538 -0.143104881416 -0.535872399061 0.300026803534 -0.211083191310 0.074118403382 0.126612739775 0.055180357207
2.913080457815 -0.151830818511 0.445036489078 0.515111350010 -0.259358262119 0.229325744297 -0.115497320573 -0.133462796701 -0.050797865115
1.267677044450 -0.946576386912 -0.597290651826 -0.260044026215 -0.221193553941 -0.306853849304 -0.384061295904 -0.172895146469 -0.094606319061
0.604328817602 -0.387028536076 -0.626533321263 2.036801058213 -0.169922484236 -0.097257714947 -0.478648993701 -0.020295601352 -0.619031243983
0.281958732679 -0.114632827845 0.617675737134 -3.120177167686 -0.022924623249 0.777630448466 -0.460410219053 0.083516044344 -0.782263365247
0.105080883429 -0.043141212439 0.420830468078 2.188492676789 0.003128164174 0.996792107810 -0.078890551925 1.136520641989 -0.218817489272
Ir SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q17
1
2 0 2 6 2 1 1
3.382588893137 0.763880845384 0.045942912052 0.377410965587 -0.045848645796
2.784159868873 -0.292040459450 0.216107018572 -0.332679361082 0.111589415592
1.210222778222 -0.909572071077 -0.662794901842 -0.436015494968 0.421660006206
0.538964109721 -0.253085528911 -0.351696141574 -0.249715223969 0.494349511683
0.221744781815 -0.072390522439 0.495615757119 -0.017455807910 0.370178722395
0.076331555777 -0.086622720340 0.741983451061 -0.000390256599 0.086694983507
Ir DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q17
1
2 0 3 6 3 2 2 1
3.382588893137 0.763880845384 0.045942912052 -0.263001102796 0.377410965587 -0.244073478822 -0.045848645796 0.080634315236 0.043335746927
2.784159868873 -0.292040459450 0.216107018572 0.479096801070 -0.332679361082 0.284264073291 0.111589415592 -0.130581842872 -0.027515178683
1.210222778222 -0.909572071077 -0.662794901842 -0.247236645375 -0.436015494968 -0.355790158310 0.421660006206 -0.303249401129 -0.249112788977
0.538964109721 -0.253085528911 -0.351696141574 1.693017503277 -0.249715223969 0.296278894300 0.494349511683 -0.146179963439 -0.712777874450
0.221744781815 -0.072390522439 0.495615757119 -3.248000084180 -0.017455807910 0.597905270423 0.370178722395 -0.212963343957 -0.608411042049
0.076331555777 -0.086622720340 0.741983451061 1.914284024079 -0.000390256599 0.721347075950 0.086694983507 1.131902611500 0.702894953816
Pt SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q18
1
2 0 2 6 2 1 1
3.630667770866 -0.159789658749 -0.051717884453 0.538256464339 -0.235370873672
3.114659085953 0.706153230701 0.409305333723 -0.272066595039 0.216340904150
1.999980602577 -0.571771619750 -0.410633416904 -0.529494089441 0.129334517594
0.885339761910 -0.081706194543 -0.389005427246 -0.778436218941 0.364806321954
0.330796251617 -0.114509254013 0.079357268588 -0.160188783181 0.322200075207
0.105770091411 -0.422769859471 0.768211167014 0.009487463222 0.101113260398
Pt DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q18
1
2 0 3 6 3 2 2 1
3.630667770866 -0.159789658749 -0.051717884453 0.306450339788 0.538256464339 -0.065391881766 -0.235370873672 0.116835554957 0.047374313928
3.114659085953 0.706153230701 0.409305333723 -0.004265278861 -0.272066595039 0.095535920231 0.216340904150 -0.069230936472 -0.086321928611
1.999980602577 -0.571771619750 -0.410633416904 -0.325808096224 -0.529494089441 -0.142896827794 0.129334517594 -0.143174497742 -0.045559578405
0.885339761910 -0.081706194543 -0.389005427246 2.249070845144 -0.778436218941 -0.282985948216 0.364806321954 -0.296713078924 -0.269438595683
0.330796251617 -0.114509254013 0.079357268588 -3.545365684090 -0.160188783181 0.355152674354 0.322200075207 -0.091262909891 -0.826716259834
0.105770091411 -0.422769859471 0.768211167014 1.739828578507 0.009487463222 1.072406293162 0.101113260398 0.921513114926 0.798799196421
Au SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q11
1
2 0 2 5 1 1 1
2.950008433436 0.043352289298 0.027243676590 -0.013694544955
1.563056721867 -0.007387713167 0.010297865642 0.393434199831
0.666663784909 -0.527617143816 -0.144512389068 0.499419616649
0.251083343925 0.504357857018 0.133984006194 0.342848487787
0.081714167287 0.754614789542 0.955899672482 0.072643323717
Au DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q11
1
2 0 3 5 2 2 2 1
2.950008433436 0.043352289298 0.131563039441 0.027243676590 0.028420586704 -0.013694544955 -0.004579045037 -0.004506137994
1.563056721867 -0.007387713167 -0.273187489232 0.010297865642 -0.293415713813 0.393434199831 -0.180469448036 -0.160912550000
0.666663784909 -0.527617143816 1.676640340285 -0.144512389068 0.816838276799 0.499419616649 -0.108498062902 -0.120663084497
0.251083343925 0.504357857018 -2.954078498545 0.133984006194 -1.870657920681 0.342848487787 -0.166963798876 -0.308972159083
0.081714167287 0.754614789542 1.757201273778 0.955899672482 1.065823745725 0.072643323717 1.125505465534 1.113838074084
Hg SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q12
1
2 0 2 6 1 1 1
3.031517109734 -0.000773276442 -0.035104188311 -0.051519431610
1.999949750084 -0.127545432316 0.112459425109 0.245745995267
0.968505371291 0.467348942725 -0.270433349168 0.344642941759
0.443215909283 0.041435964338 0.012885629971 0.274191104401
0.197907885691 -0.613050351354 0.562923305773 0.133463525187
0.078429867482 -0.478543703910 0.626349238816 0.016313913539
Hg DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q12
1
2 0 3 6 2 2 2 1
3.031517109734 -0.000773276442 0.142001377433 -0.035104188311 -0.090931506623 -0.051519431610 0.008323885654 0.001599032324
1.999949750084 -0.127545432316 -0.280482979589 0.112459425109 0.162444892253 0.245745995267 -0.053441689967 0.043884187965
0.968505371291 0.467348942725 0.098625459472 -0.270433349168 0.029548333852 0.344642941759 -0.165877240510 -0.177253996973
0.443215909283 0.041435964338 -1.223462696050 0.012885629971 0.581078127814 0.274191104401 0.080323576326 -0.478266521156
0.197907885691 -0.613050351354 3.053372335969 0.562923305773 -2.004214126133 0.133463525187 -0.144762593434 -0.613795411840
0.078429867482 -0.478543703910 -2.173525587081 0.626349238816 1.450865733492 0.016313913539 1.183407428870 0.788269658688
Tl SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q13
1
2 0 2 6 1 1 1
3.381004006201 -0.012728024519 -0.016321000960 -0.053146025142
1.995904628767 -0.125438487741 0.089582033082 0.335647454889
0.933877613856 0.654386378507 -0.217643347249 0.449765059425
0.399454518437 -0.261927153680 0.120847730197 0.311198161018
0.159704350468 -0.832380709805 0.521905432003 0.079298892465
0.061648317122 -0.296535560045 0.504618443314 0.000172821470
Tl DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q13
1
2 0 3 6 2 2 2 1
3.381004006201 -0.012728024519 -0.061982942976 -0.016321000960 0.062772243005 -0.053146025142 0.033620187298 -0.003552704832
1.995904628767 -0.125438487741 0.232903517659 0.089582033082 -0.085940512856 0.335647454889 -0.143867909630 -0.007253615821
0.933877613856 0.654386378507 0.293870645694 -0.217643347249 -0.043458296138 0.449765059425 -0.230549240854 0.070845906277
0.399454518437 -0.261927153680 0.253865535097 0.120847730197 -0.072921411535 0.311198161018 0.089679875757 0.337468890558
0.159704350468 -0.832380709805 -1.750489239268 0.521905432003 1.361409731000 0.079298892465 0.093223456445 0.055414449864
0.061648317122 -0.296535560045 1.812842163522 0.504618443314 -1.338528342478 0.000172821470 0.951780949164 1.007671535938
Pb SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q4
1
2 0 1 5 1 1
1.933597551820 -0.128503343993 0.015280202292
0.981424884833 0.574812594694 -0.134233849467
0.222223023415 -0.960047108285 0.502933226160
0.077758928722 -0.206626081460 0.243024445565
0.073967768161 -0.082212261416 0.131891977459
Pb DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q4
1
2 0 2 5 2 2 1
1.933597551820 -0.128503343993 -0.101796893236 0.015280202292 0.005350345202 0.014172606616
0.981424884833 0.574812594694 0.383708445593 -0.134233849467 0.075210282932 -0.095091389111
0.222223023415 -0.960047108285 -0.673075164196 0.502933226160 -0.366898195819 0.404788663351
0.077758928722 -0.206626081460 -0.887877388873 0.243024445565 -1.159690406979 -0.640460683863
0.073967768161 -0.082212261416 1.917996276605 0.131891977459 1.651684865211 1.791004946570
Bi SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q5
1
2 0 1 5 1 1
1.666928293168 -0.433606016760 -0.092396269342
1.317941720436 0.723433454454 0.184381669404
0.222221383065 -0.715303457579 -0.507231634301
0.074524438950 -0.308379410009 -0.421377693158
0.066725427306 0.159245921554 0.106621540317
Bi DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q5
1
2 0 2 5 2 2 1
1.666928293168 -0.433606016760 -0.100663867810 -0.092396269342 -0.108190299502 -0.195956091275
1.317941720436 0.723433454454 0.259612627134 0.184381669404 0.210739707604 0.351618767590
0.222221383065 -0.715303457579 -0.216478402471 -0.507231634301 -0.568218339722 -1.047717462114
0.074524438950 -0.308379410009 -1.423645113253 -0.421377693158 -0.757828317889 -1.887710553530
0.066725427306 0.159245921554 2.308274018558 0.106621540317 1.788226073856 0.443921215549
Po SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q6
1
2 0 1 5 1 1
1.757750856683 -0.224044332601 -0.053062093035
1.245376491921 0.572355818018 0.195354776138
0.251860493510 -0.863597717984 -0.839838825812
0.087993894799 -0.286569207007 -0.307002699297
0.087955184861 0.098257897619 -0.203109314513
Po DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q6
1
2 0 2 5 2 2 1
1.757750856683 -0.224044332601 -0.135012487173 -0.053062093035 -0.021231103721 -0.096055785490
1.245376491921 0.572355818018 0.332752073309 0.195354776138 0.081960076684 0.254315976726
0.251860493510 -0.863597717984 -0.473417673148 -0.839838825812 -0.313733392241 -0.969368508973
0.087993894799 -0.286569207007 -1.276188389904 -0.307002699297 -0.822258321101 -1.683509583898
0.087955184861 0.098257897619 1.876429081086 -0.203109314513 1.692783549882 0.775369779849
At SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q7
1
2 0 1 5 1 1
1.796641038213 -0.363075778132 -0.119884096868
1.378396886358 0.702535890722 0.281487205121
0.332155278101 -0.571059806679 -0.483364756316
0.150379247357 -0.338513795954 -0.533191703362
0.059913588731 -0.008356077866 -0.164154832840
At DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q7
1
2 0 2 5 2 2 1
1.796641038213 -0.363075778132 -1.100370829977 -0.119884096868 -0.250626278132 -0.464474892145
1.378396886358 0.702535890722 -1.057174398279 0.281487205121 0.561700422906 0.955620810236
0.332155278101 -0.571059806679 0.447996190508 -0.483364756316 -1.242559252539 -1.899306426919
0.150379247357 -0.338513795954 -1.273313528437 -0.533191703362 0.441233871549 -1.551331120159
0.059913588731 -0.008356077866 0.740426167051 -0.164154832840 0.937688301921 -0.982495907237
Rn SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q8
1
2 0 1 5 1 1
2.000005663002 -0.442608171766 -0.136991011529
1.522474413760 0.852282073224 0.312749617939
0.319589540831 -0.907143180970 -0.775828387512
0.124013091191 -0.222277238353 -0.204098521582
0.113270499507 -0.001928995329 -0.288853228632
Rn DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q8
1
2 0 2 5 2 2 1
2.000005663002 -0.442608171766 -0.511614938408 -0.136991011529 -0.063901785194 -0.186151960320
1.522474413760 0.852282073224 -0.536614916033 0.312749617939 0.154086890384 0.369270825531
0.319589540831 -0.907143180970 -0.390801321298 -0.775828387512 -0.485164655715 -1.000515166114
0.124013091191 -0.222277238353 -1.541429072147 -0.204098521582 -1.116124046015 -1.713700191874
0.113270499507 -0.001928995329 1.908801729636 -0.288853228632 1.721625954410 0.927072017361
#
U DZVP-MOLOPT-GTH-q14
1
6 0 4 7 3 3 2 2 1 6s 7s 8s 6p 7p 8p 6d 7d 5f 6f 5g
2.970404051267 -8.613286991729 -4.847218644580 -0.094448304725 2.089613520508 -1.388690863894 -0.339032038879 -0.517917661294 -0.108712988266 0.630053678940 -0.328083139683 0.193812038517
2.837409896206 9.359917338956 5.295013384216 0.080503840695 -2.330831226482 1.591366466533 -0.297639904371 0.575541916820 0.134339314945 0.077256524471 -0.136357555344 -0.096937116722
1.029287870466 -0.223393808655 -0.207730929575 0.170499084947 0.118073808224 -0.298526476737 -0.144235936067 -0.007051323571 -0.072924564853 0.798224117501 -0.044975575325 0.942045397086
0.447156512122 -1.138927348908 -1.085942892963 -0.128005768148 0.875430068610 -0.558080313712 0.020421937017 -0.328938941888 -0.022899936943 0.416776715909 0.084347995405 1.112468197028
0.224386023364 -0.475585548696 -0.147870903958 0.028006926300 0.257221846022 -0.186869197027 -0.068935950988 -0.436497768592 0.047774203203 0.269342903301 0.107901532632 0.049712666496
0.082082026090 -0.038412518166 1.206363318489 0.959404540206 -0.004940369038 1.337846156620 1.078056470699 -0.170128075474 1.023142281896 0.095618485831 0.591613653295 0.071150976147
0.048989649967 -0.161438730593 0.204614845616 0.064250249847 -0.040926507048 0.070410902066 0.151425801177 0.019870929957 0.031382006308 -0.029027116072 0.159595534158 -0.000586301554
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