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play900325

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专业: 理论和计算化学

[求助] gaussian优化l103错误求助

各位高人，我现在正在学习用qst2，qst3还有ts找过渡态的方法，以下是我用于qst2文件的一个输入分子，想先把它优化一下，输入文件是：
%nprocshared=2
%mem=200MW
%chk=product.chk
#p opt=(gdiis,cartesian) b3lyp/6-31g geom=connectivity

qst2

1 1
C                -1.24478188 -0.99808527 0.66678566
H                -0.65028357 -1.67056742 0.08434294
H                -0.65039672 -0.15738417 0.95803803
H                -2.07701494 -0.66185324 0.08434581
Br             -0.22816152 0.43983571 -1.82346861
Cl             -1.83142182 -1.82783639 2.10378484

1 2 1.0 3 1.0 4 1.0 6 1.0
2
3
4
5
6
我的分子中有一个一氯甲烷，旁边是一个溴离子，这个是产物分子；还有一个反应物的分子是一溴甲烷和氯离子。上述输入文件计算结果的末尾部分：
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GDIIS optimizer.
Eigenvalue 13 is 1.05D-04 should be less than    0.000000 Eigenvector:
                        A11    A5       A6       A10    R7
1                   0.64185  -0.41187 0.40853  -0.30067  -0.22819
                        R8       D3       D2       A2       D6
1                   0.20959  -0.12634  -0.12190  -0.09768 0.08561
Eigenvalue 14 is 3.01D-07 should be less than    0.000000 Eigenvector:
                        A10    A3       A11    R6       A6
1                   0.68522  -0.42654 0.34444  -0.23518 0.20748
                        A5       D4       R8       A4       R7
1                   0.20372 0.14807 0.11267  -0.10801 0.10775
NTrRot= -1 NTRed= 26 NAtoms=    6 NSkip= 14 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in /apps/g09/l103.exe at Thu Sep 26 21:07:38 2013.
Job cpu time:  0 days  0 hours  0 minutes 19.5 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1
我查了一下，l103错误一般是输入分子的坐标有问题，将Cl-C-Br之间夹角稍作改变（原来是180度）会出现l9999错误：
Mulliken charges with hydrogens summed into heavy atoms:
            1
   1  C 0.069956
   5  Br 0.632050
   6  Cl 0.297994
Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000
Electronic spatial extent (au):  <R**2>=          583.9483
Charge=             1.0000 electrons
Dipole moment (field-independent basis, Debye):
X=          -0.5497 Y=             0.8657 Z=             1.3687  Tot=             1.7103
Quadrupole moment (field-independent basis, Debye-Ang):
XX=          -29.4137 YY=          -29.7419 ZZ=          -33.3349
XY=             2.9438 XZ=          -0.8125 YZ=          -1.9354
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=             1.4165 YY=             1.0883 ZZ=          -2.5047
XY=             2.9438 XZ=          -0.8125 YZ=          -1.9354
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=          -25.2953  YYY=          -0.6801  ZZZ=             1.0026  XYY=          -8.5894
  XXY=          -5.0319  XXZ=          -0.1328  XZZ=          -10.4852  YZZ=             0.8477
  YYZ=             0.9751  XYZ=             2.5991
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=          -485.9089 YYYY=          -73.9002 ZZZZ=          -43.1648 XXXY=          -5.8307
XXXZ=          -0.5355 YYYX=             4.7087 YYYZ=          -3.6091 ZZZX=             0.5800
ZZZY=          -1.3081 XXYY=          -92.6112 XXZZ=          -94.7711 YYZZ=          -16.1956
XXYZ=          -1.9851 YYXZ=          -1.3529 ZZXY=             3.2027
N-N= 2.219478992611D+02 E-N=-7.753497419430D+03  KE= 3.059649242168D+03
No NMR shielding tensors so no spin-rotation constants.
Leave Link  601 at Thu Sep 26 21:23:24 2013, MaxMem=  209715200 cpu:    0.3
(Enter /apps/g09/l9999.exe)

HE THAT FOLLOWS NATURE IS NEVER LOST.

                           -- BACON
Error termination request processed by link 9999.
Error termination via Lnk1e in /apps/g09/l9999.exe at Thu Sep 26 21:23:25 2013.
Job cpu time:  0 days  0 hours  4 minutes 47.5 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1

而l9999错误好像也是输入分子坐标有问题，我现在很困惑我应该怎么修改输入分子？或者是不是应该加其他的一些关键字？
小女子感激不尽！！！！

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