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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
*
ni TZV
# ni (17s10p6d) / [6s3p3d] {842111/631/411}
# SCF energy is -1506.8362124850 a.u. (virial theorem = 2.000000000)
# calculation performed in Oh-symmetry with 3d-occupation t2g**6 eg**2
# R. Ahlrichs, Sept. 93
*
8 s
351535.72935 .22529386884E-03
52695.809283 .17468616223E-02
11992.468293 .90849992136E-02
3394.5776689 .36940748447E-01
1105.3594585 .12032819950
397.14677769 .28596715057
154.27542974 .40983020196
61.018723780 .21620642851
4 s
384.45559739 -.24651279268E-01
119.04879199 -.11658505277
19.137012223 .54864126676
8.1526718562 .52640051122
2 s
12.579408642 -.22797884293
2.0870866081 .70703738215
1 s
.86432568555 1.0000000000
1 s
.13283169217 1.0000000000
1 s
.46845327726E-01 1.0000000000
6 p
1883.0907486 .23748258443E-02
445.95155320 .19289457172E-01
143.08430815 .90718211507E-01
53.372920722 .26181414117
21.321919357 .42309149832
8.6643561994 .24641686015
3 p
34.144255211 -.29677129163E-01
4.7122455921 .55616824096
1.8709231845 .96357766460
1 p
.70370016267 1.0000000000
4 d
74.591603465 .12077454672E-01
21.590632752 .74637262154E-01
7.6246142580 .23236775502
2.8632206762 .39042651680
1 d
1.0311063388 .39509498921
1 d
.33060760691 .21138769167
*
$end
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