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lion0528

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专业: 理论和计算化学

[求助] 高斯中使用混合基组出错

我计算的是六苯并苯的单点能，其中部分C（白色）使用AVTZ，部分C(蓝色使用AVDZ,所有的H都使用AVDZ.如图

输入文件如下
%chk=bridge-coronene-sp
%mem=7500MB
%nprocshared=4
#p wb97xd/gen  scf=sleazy

bridge-coronene-sp       (c1 c23  kr)avtz (c h)avdz

0 1
C                1.23062200 0.71050000 0.00000000
C                -1.23062200 -0.71050000 0.00000000
C                2.46124400 2.84200000 0.00000000
C                1.23062200 3.55250000 0.00000000
C                0.00000000 2.84200000 0.00000000
C                0.00000000 1.42100000 0.00000000
C                -2.46124400 1.42100000 0.00000000
C                -2.46124400 2.84200000 0.00000000
C                -1.23062200 3.55250000 0.00000000
C                -1.23062200 0.71050000 0.00000000
C                -3.69186600 -0.71050000 0.00000000
C                -3.69186600 0.71050000 0.00000000
C                -1.23062200 -3.55250000 0.00000000
C                -2.46124400 -2.84200000 0.00000000
C                -2.46124400 -1.42100000 0.00000000
C                2.46124400 -1.42100000 0.00000000
C                2.46124400 -2.84200000 0.00000000
C                1.23062200 -3.55250000 0.00000000
C                0.00000000 -2.84200000 0.00000000
C                0.00000000 -1.42100000 0.00000000
C                3.69186600 0.71050000 0.00000000
C                3.69186600 -0.71050000 0.00000000
C                1.23062200 -0.71050000 0.00000000
C                2.46124400 1.42100000 0.00000000
H                3.38789100 3.37700000 0.00000000
H                1.23062200 4.62250000 0.00000000
H                -1.23062200 4.62250000 0.00000000
H                -3.38789100 3.37700000 0.00000000
H                -4.61851300 1.24550000 0.00000000
H                -4.61851300 -1.24550000 0.00000000
H                -3.38789100 -3.37700000 0.00000000
H                -1.23062200 -4.62250000 0.00000000
H                1.23062200 -4.62250000 0.00000000
H                3.38789100 -3.37700000 0.00000000
H                4.61851300 -1.24550000 0.00000000
H                4.61851300 1.24550000 0.00000000

1 23 0
aug-cc-pvtz
****
2-22 24-36 0
aug-cc-pvdz
****

输出文件的错误
(Enter /public/soft/Gauss09A02/g09/l302.exe)
NPDir=0 NMtPBC=    1 NCelOv=    1 NCel=    1 NClECP=    1 NCelD=    1
      NCelK=    1 NCelE2=    1 NClLst=    1 CellRange=    0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
Symmetry image not found in LdSEqv.
Error termination via Lnk1e in /public/soft/Gauss09A02/g09/l302.exe at Sat Dec  5 03:17:58 2009

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