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铁虫 (小有名气)

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虫号: 2505108
注册: 2013-06-12
专业: 化学动力学

l716.exe

大神，求指点，下边是我的输入文件和出错的LOG文件。求指导输入文件怎么改正一下啊？
输入文件：
%nosave
%nprocshared=1
%mem=1000MB
# opt=(calcfc,ts,ef,maxcycle=400) freq b3lyp/6-311++g(3df,3pd) nosymm

Title Card Required

0 2
C
O                1          B1
C                2          B2 1          A1
O                3          B3 2          A2 1          D1 0
F                1          B4 2          A3 3          D2 0
F                1          B5 2          A4 3          D3 0
F                1          B6 2          A5 3          D4 0

B1          1.40394835
B2          1.79000000
B3          1.17602018
B4          1.32998241
B5          1.32998265
B6          1.32333990
A1          119.17216924
A2          130.37327374
A3          111.13649701
A4          111.13652229
A5          106.38369342
D1          0.00000000
D2          -60.81623555
D3          60.81642371
D4       -180.00000000
输出文件：
Symmetry not used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
SCF Done:  E(UB3LYP) =  -526.297629898    A.U. after 13 cycles
         Convg  = 0.1421D-08          -V/T =  2.0030
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation    0.7532, after    0.7500
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1       6          0.000104204 0.000000109 -0.000000547
   2       8       -0.000156140 0.000000656 0.000319005
   3       6          0.000184236 0.000004332 -0.001089083
   4       8       -0.000132089 -0.000001279 0.000768442
   5       9          0.000000669 -0.000002043 0.000002904
   6       9       -0.000002174 -0.000002840 -0.000004627
   7       9          0.000001293 0.000001064 0.000003908
-------------------------------------------------------------------
Cartesian Forces:  Max    0.001089083 RMS    0.000305901
Error on Z-matrix card number 4
angle Alpha is outside the valid range of 0 to 180.
Conversion from Z-matrix to cartesian coordinates failed:
---------------------------------------------------------------------------------------------------
                        Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1    Length/X       N2    Alpha/Y       N3       Beta/Z       J
---------------------------------------------------------------------------------------------------
   1    1  C
   2    2  O       1 1.348253(    1)
   3    3  C       2 2.726363(    2)    1 99.871(    7)
   4    4  O       3 1.122942(    3)    2  180.010(    8)    1 89.853( 12)    0
   5    5  F       1 1.336466(    4)    2  112.913(    9)    3  -60.990( 13)    0
   6    6  F       1 1.336458(    5)    2  112.906( 10)    3 60.879( 14)    0
   7    7  F       1 1.339574(    6)    2  105.458( 11)    3 -180.055( 15)    0
---------------------------------------------------------------------------------------------------
Error termination via Lnk1e in /opt/g09/l716.exe at Sun Dec 28 20:12:41 2014.
Job cpu time:  1 days  3 hours 39 minutes 23.4 seconds.
File lengths (MBytes):  RWF= 105 Int=    0 D2E=    0 Chk=    7 Scr=    1

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