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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
*
v TZV
# v (17s10p6d) / [6s3p3d] {842111/631/411}
# SCF energy is -942.8658162122 a.u. (virial theorem = 2.000000031)
# calculation performed in Oh-symmetry with 3d-occupation t2g**3
# R. Ahlrichs, Sept. 93
*
8 s
232340.65058 .23072410092E-03
34828.841170 .17888178962E-02
7926.5448691 .92992490131E-02
2243.7733046 .37761463347E-01
730.59322944 .12255909662
262.32219631 .28963508811
101.70403805 .41004702955
40.064784617 .21113610858
4 s
255.24014968 -.24458116338E-01
78.804646961 -.11527205366
12.340598946 .55174749453
5.1742019219 .54504528489
2 s
7.6513894469 -.22967638286
1.2639759898 .71683769077
1 s
.53861761721 1.0000000000
1 s
.92719296124E-01 1.0000000000
1 s
.34998055176E-01 1.0000000000
6 p
1184.2369151 .24449826729E-02
280.23075192 .19643454466E-01
89.643627137 .90796949190E-01
33.242411253 .25650768222
13.144514452 .40815393750
5.2948534140 .23860378268
3 p
20.175586851 -.28241489023E-01
2.7605865197 .55574635619
1.1008900902 .99319919270
1 p
.42013310739 1.0000000000
4 d
43.861134864 .11487174238E-01
12.516021891 .68247153977E-01
4.3313854957 .21837784195
1.6138855773 .39245212296
1 d
.58749573961 .42634466786
1 d
.19515723011 .22646562601
*
$end
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