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Lord212

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[ÇóÖú] QST2 ¹ý¶É̬¼ÆËã Error in internal coordinate system.

inputΪ£º
#p opt=(cartesian,qst2, maxcycle=1000, calcFc, noeigentest) ub3lyp/6-311+g(d,p) scf=(maxcycle=100,xqc)

Title Card Required
Reactants O3+CO


0 1
O          0       -1.58021300    0.00344800    0.33812500
O          0       -1.25755400   -1.07731100   -0.21480600
O          0       -1.24083600    1.07945900   -0.21379700
C          0        1.74957700   -0.00732100    0.32965800
O          0        2.76642000   -0.00010500   -0.15676600

PRODUCTS O2+CO2

0 1
O         0        -2.30581100   -0.00153100   -0.45954400
O         0        -1.65661300   -0.01171300    0.55582700
O         0         1.42404300    1.16548100   -0.03263600
C         0         1.43751700    0.00474700   -0.03414400
O         0         1.46024400   -1.15579800   -0.03803800

outΪ£º
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Eigenvalue    10 is   3.59D-02 should be less than     0.000000 Eigenvector:
                          A9        A10       D7        A4        R8
   1                    0.76944  -0.47159  -0.20352   0.19730  -0.17139
                          D2        R3        R4        D4        R2
   1                    0.11923  -0.11142  -0.10735  -0.10316   0.08717
Eigenvalue    11 is   1.97D-02 should be less than     0.000000 Eigenvector:
                          A10       A9        D8        D4        D2
   1                    0.52323   0.41138   0.32780   0.30515  -0.28351
                          D7        R7        R6        R8        D1
   1                   -0.26377  -0.20626   0.18220   0.16753   0.14541
NTrRot=    -1 NTRed=    28 NAtoms=     5 NSkip=    19 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in d:\program files\G09W\l103.exe at Mon Jan 25 23:22:44 2016.
Job cpu time:  0 days  0 hours  3 minutes  2.0 seconds.
File lengths (MBytes):  RWF=     19 Int=      0 D2E=      0 Chk=      1 Scr=      1
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