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karlsruhe-old
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GENBAS,
K2Cl,
README,
TZV,
al,
ar,
as,
b,
be,
br,
c,
ca,
cl,
co,
cr,
cu,
f,
fe,
ga,
ge,
h,
he,
k,
kr,
li,
methane,
mg,
mn,
n,
na,
ne,
neopentane,
ni,
o,
p,
s,
sc,
se,
si,
ti,
v,
xe,
zn,
zr
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# RCS #####################################################################
# $Id: neopentane,v 1.1 1992/04/28 11:06:48 cd02 Exp $
# $Log: neopentane,v $
# Revision 1.1 1992/04/28 11:06:48 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR NEOPENTANE
# (fully optimized)
#
###############################################################################
# Coordinates optimized simultaneously with the basis below:
#
# $symmetry td
# $coord
# .00000000000000 .00000000000000 .00000000000000 c
# 1.68312153445609 1.68312153445609 1.68312153445609 c
# .54797216782253 2.89376023859941 2.89376023859941 h
# 2.89376023859941 .54797216782253 2.89376023859941 h
# 2.89376023859941 2.89376023859941 .54797216782253 h
# -1.68312153445609 1.68312153445609 -1.68312153445609 c
# -1.68312153445609 -1.68312153445609 1.68312153445609 c
# 1.68312153445609 -1.68312153445609 -1.68312153445609 c
# -2.89376023859941 .54797216782253 -2.89376023859941 h
# -.54797216782253 -2.89376023859941 2.89376023859941 h
# 2.89376023859941 -.54797216782253 -2.89376023859941 h
# -2.89376023859941 -2.89376023859941 .54797216782253 h
# -2.89376023859941 2.89376023859941 -.54797216782253 h
# -.54797216782253 2.89376023859941 -2.89376023859941 h
# 2.89376023859941 -2.89376023859941 -.54797216782253 h
# -2.89376023859941 -.54797216782253 2.89376023859941 h
# .54797216782253 -2.89376023859941 -2.89376023859941 h
# $intdef
# 1 k 1.0000000000000 stre 1 2 val= 2.915252
# (154.2684 pm)
# 2 k 1.0000000000000 stre 3 2 val= 2.054229
# (108.7051 pm)
# 3 k 1.0000000000000 bend 3 4 2 val= -1.74610
# 1.0000000000000 bend 3 5 2
# 1.0000000000000 bend 4 5 2
# -1.0000000000000 bend 3 1 2
# -1.0000000000000 bend 4 1 2
# -1.0000000000000 bend 5 1 2
#
###############################################################################
# SCF energy is -195.9037724606 a.u. (virial theorem = 2.000000001)
###############################################################################
*
c sv.neopentane
# Basis of sv quality for the central C in tertiary butyl groups.
# Optimized in neopentane with basis 'c sz.neopentane' and
# 'h sz.neopentane' at the methyl groups.
# A. Schaefer, Jan. 92
*
5 s
1221.1335238 .63793603532E-02
183.69749150 .47463765123E-01
41.658646991 .20980359220
11.505673450 .53351975225
3.5217211368 .49467267726
1 s
.36789648374 1.0000000000
1 s
.93384608187E-01 1.0000000000
3 p
11.046474369 .38352264718E-01
2.3505377018 .21589901589
.60024278008 .61156381139
1 p
.16745391656 1.0000000000
*
c sz.neopentane
# Basis of sz quality for the methyl C's in tertiary butyl groups.
# Optimized in neopentane with basis 'c sv.neopentane' at the central C
# and 'h sz.neopentane' at H.
# A. Schaefer, Jan. 92
*
4 s
462.39069034 .33137358152E-01
69.689974109 .22951495577
15.563734513 .79442429439
4.1267774122 .96365586655
2 s
.36024757589 -1.2404836401
.86459329638E-01 .37837178543
3 p
6.7286527897 .10987929668
1.4149127440 .51570718759
.37309857723 1.0592209929
*
h sz.neopentane
# Basis of sz quality for the H's in tertiary butyl (or methyl) groups.
# Optimized in neopentane with basis 'c sv.neopentane' at the central C
# and 'c sz.neopentane' at the methyl C's.
# A. Schaefer, Jan. 92
*
3 s
5.9955241288 .11720266682
.85756629201 .72454143961
.15864039460 1.1754074838
*
$end
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