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conus110

木虫 (正式写手)

走卒

应助: 0 (幼儿园)
金币: 862
红花: 2
帖子: 334
在线: 284.7小时
虫号: 524644
注册: 2008-03-14
性别: GG
专业: 物理化学

[交流] 急盼高手解决！！！！

%chk=PU-c3h+.chk
%mem=2000mb
%nproc=4
#p bp86/genecp scf=tight opt=(tight) symm=loose freq=noraman

PU-c3h

1 1
U                0.00000000 -0.00000000 -0.00000000
C                2.96853676 -1.02210054 0.00000000
C                2.38543968 -1.65930191 1.18882098
C                2.38543968 -1.65930191 -1.18882098
H                3.70035674 -0.22237660 0.00000000
C                1.44196938 -2.69031473 0.73473198
H                2.53843187 -1.49211391 2.25500198
C                1.44196938 -2.69031473 -0.73473198
H                2.53843187 -1.49211391 -2.25500198
H                0.80470355 -3.38671105 1.27973198
H                0.80470355 -3.38671105 -1.27973198
C                -0.59910335 3.08187852 0.00000000
C                0.24427776 2.89550232 1.18882098
C                0.24427776 2.89550232 -1.18882098
H                -1.65759459 3.31579124 0.00000000
C                1.60889621 2.59393948 0.73473198
H                0.02299261 2.94440344 2.25500198
C                1.60889621 2.59393948 -0.73473198
H                0.02299261 2.94440344 -2.25500198
H                2.53062603 2.39024924 1.27973198
H                2.53062603 2.39024924 -1.27973198
C                -2.36943341 -2.05977798 0.00000000
C                -2.62971744 -1.23620041 1.18882098
C                -2.62971744 -1.23620041 -1.18882098
H                -2.04276215 -3.09341464 0.00000000
C                -3.05086559 0.09637525 0.73473198
H                -2.56142449 -1.45228953 2.25500198
C                -3.05086559 0.09637525 -0.73473198
H                -2.56142449 -1.45228953 -2.25500198
H                -3.33532958 0.99646181 1.27973198
H                -3.33532958 0.99646181 -1.27973198

H 0
S 3 1.00
.1924060000D+02 .3282800000D-01
.2899200000D+01 .2312080000D+00
.6534000000D+00 .8172380000D+00
S 1 1.00
.1776000000D+00 .1000000000D+01
P 1 1.00
.7500000000D+00 .1000000000D+01
****
  C 0
S 6 1.00
.4232610000D+04 .2029000000D-02
.6348820000D+03 .1553500000D-01
.1460970000D+03 .7541100000D-01
.4249740000D+02 .2571210000D+00
.1418920000D+02 .5965550000D+00
.1966600000D+01 .2425170000D+00
S 1 1.00
.5147700000D+01 .1000000000D+01
S 1 1.00
.4962000000D+00 .1000000000D+01
S 1 1.00
.1533000000D+00 .1000000000D+01
P 4 1.00
.1815570000D+02 .1853400000D-01
.3986400000D+01 .1154420000D+00
.1142900000D+01 .3862060000D+00
.3594000000D+00 .6400890000D+00
P 1 1.00
.1146000000D+00 .1000000000D+01
D 1 1.00
.7500000000D+00 .1000000000D+01
****
U 0
SDD
****

U 0
SDD

yuhuobuku  兄，按照你的方法做了，还是不行啊，错误依旧，以上是我的输入文件，其中我先前用mpw1pw91的方法做的，得到结果，但是用bp86就不行了，急盼高手解决！！！！

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