CCL Home Page
Up Directory CCL neopentane.html
The text file is also avilable here


# 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 
back to up page
Modified: Thu Sep 24 14:30:44 1998 GMT
Page accessed 6260 times since Mon Jun 7 21:40:20 1999 GMT