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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
*
ti TZV
# ti (17s10p6d) / [6s3p3d] {842111/631/411}
# SCF energy is -848.3896524405 a.u. (virial theorem = 2.000000028)
# calculation performed in Oh-symmetry with 3d-occupation eg**2
# R. Ahlrichs, Sept. 93
*
8 s
211575.69025 .23318151011E-03
31714.945058 .18079690851E-02
7217.5476543 .93984311352E-02
2042.9394247 .38156853618E-01
665.12896208 .12374757197
238.74942264 .29208551143
92.508691001 .41226800855
36.403919209 .21090534061
4 s
232.72624607 -.24920140738E-01
71.791209711 -.11746490087
11.158534615 .56503342318
4.6548135416 .56211101812
2 s
6.8034629174 -.23011425503
1.1201076403 .72103186735
1 s
.48080118839 1.0000000000
1 s
.85157274977E-01 1.0000000000
1 s
.32657477046E-01 1.0000000000
6 p
1063.1474732 .24690839320E-02
251.56507061 .19773345523E-01
80.408554854 .90987976672E-01
29.768193269 .25559900413
11.736830556 .40489386764
4.7142375230 .23693402558
3 p
17.796803704 -.27878639615E-01
2.4272698680 .55672914668
.96823445537 1.0055447350
1 p
.37056694165 1.0000000000
4 d
37.713384723 .11513835092E-01
10.692931184 .67246343996E-01
3.6728446990 .21484207775
1.3588590303 .38890892779
1 d
.49213295253 .43040835243
1 d
.16330520653 .23253305465
*
$end
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