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TZV
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README,
README.html,
al,
al.html,
ar,
ar.html,
as,
as.html,
b,
b.html,
be,
be.html,
br,
br.html,
c,
c.html,
ca,
ca.html,
cl,
cl.html,
co,
co.html,
cr,
cr.html,
cu,
cu.html,
f,
f.html,
fe,
fe.html,
ga,
ga.html,
ge,
ge.html,
k,
k.html,
kr,
kr.html,
li,
li.html,
mg,
mg.html,
mn,
mn.html,
n,
n.html,
na,
na.html,
ne,
ne.html,
ni,
ni.html,
o,
o.html,
p,
p.html,
s,
s.html,
sc,
sc.html,
se,
se.html,
si,
si.html,
ti,
ti.html,
v,
v.html,
zn,
zn.html
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$basis
*
as TZV
# as (17s13p6d) / [6s5p2d] {842111/64111/51}
# SCF energy is -2234.1913141770 a.u. (virial theorem = 2.000000017)
# R. Ahlrichs, Sept. 93
*
8 s
498032.42158 .22740196900E-03
74656.868743 .17632816413E-02
16990.960004 .91728040381E-02
4809.6200321 .37337829344E-01
1566.2887055 .12199536117
563.21360499 .29137475324
219.11179978 .42326351479
86.866061030 .22921464278
4 s
538.19512479 -.25254197297E-01
167.14850224 -.11915461115
27.605517159 .54628495980
11.947858521 .53001520976
2 s
18.538023133 -.23479188136
3.2018985739 .69167053428
1 s
1.4356522077 1.0000000000
1 s
.31837805200 1.0000000000
1 s
.11622632186 1.0000000000
6 p
2678.9421546 .23318955287E-02
634.61765840 .19042149977E-01
203.93967606 .90229744913E-01
76.323890369 .26169037693
30.664124943 .41857168155
12.505056732 .23447830190
4 p
49.256229549 -.21235539870E-01
7.7274891466 .30470206668
3.5410493476 .52888373107
1.6985585501 .37272250955
1 p
.76848071044 1.0000000000
1 p
.30050823260 1.0000000000
1 p
.98190639437E-01 1.0000000000
5 d
135.33289305 .99291144106E-02
39.860212744 .66568843496E-01
14.446428359 .22275768307
5.6432900356 .40309224382
2.1668188623 .41671667946
1 d
.76514970569 .18935502288
*
$end
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