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hou_j_h

铁虫 (小有名气)

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专业: 理论和计算化学

[求助] 计算相互作用能出错！！l401.exe 错误

我的输入文件是这样的：

%chk=z1-two1.chk
%mem=4000MB
%nprocshared=8
# b3lyp/6-311+g** counterpoise=2 geom=connectivity

CSD ENTRY z1

0 1
C(PDBName=C3,ResName=UNK,ResNum=1)                -6.13400000 -4.49600000 7.31400000  1
O(PDBName=O1,ResName=UNK,ResNum=1)                -4.05100000 -3.33300000 7.70700000 1
O(PDBName=O2,ResName=UNK,ResNum=1)                -9.86000000 -4.73400000 5.53600000 1
C(PDBName=C6,ResName=UNK,ResNum=1)                -8.62400000 -4.60000000 6.08800000 1
C(PDBName=C5,ResName=UNK,ResNum=1)                -7.79200000 -3.51200000 5.87600000 1
C(PDBName=C4,ResName=UNK,ResNum=1)                -6.55600000 -3.46500000 6.49100000 1
N(PDBName=N2,ResName=UNK,ResNum=1)                -4.25200000 -5.27100000 8.74200000 1
C(PDBName=C2,ResName=UNK,ResNum=1)                -4.82700000 -4.42800000 7.95100000 1
C(PDBName=C7,ResName=UNK,ResNum=1)                -8.21200000 -5.64000000 6.92300000 1
C(PDBName=C8,ResName=UNK,ResNum=1)                -6.98000000 -5.58500000 7.53200000 1
C(PDBName=C1,ResName=UNK,ResNum=1)                -2.95000000 -3.59800000 8.44700000 1
C(PDBName=C9,ResName=UNK,ResNum=1)                -10.31300000 -3.70400000 4.64600000 1
C(PDBName=C10,ResName=UNK,ResNum=1)                -11.65800000 -4.12100000 4.11400000 1
N(PDBName=N1,ResName=UNK,ResNum=1)                -3.00800000 -4.71700000 9.07400000 1
C(PDBName=C12,ResName=UNK,ResNum=1)                -13.60900000 -3.43200000 2.65500000 1
C(PDBName=C11,ResName=UNK,ResNum=1)                -12.26200000 -3.04600000 3.23000000 1
H(PDBName=H1,ResName=UNK,ResNum=1)                -9.66000000 -3.60600000 3.88700000 1
H(PDBName=H2,ResName=UNK,ResNum=1)                -10.36600000 -2.87700000 5.15300000 1
H(PDBName=H3,ResName=UNK,ResNum=1)                -11.62800000 -2.85300000 2.51900000 1
H(PDBName=H4,ResName=UNK,ResNum=1)                -11.54500000 -4.96800000 3.60400000 1
H(PDBName=H5,ResName=UNK,ResNum=1)                -6.70000000 -6.34200000 8.08800000 1
H(PDBName=H6,ResName=UNK,ResNum=1)                -12.24100000 -4.28400000 4.87000000 1
H(PDBName=H7,ResName=UNK,ResNum=1)                -5.99600000 -2.72900000 6.35200000 1

H(PDBName=H6,ResName=UNK,ResNum=1)                -12.24100000 -4.28400000 4.87000000 1
H(PDBName=H7,ResName=UNK,ResNum=1)                -5.99600000 -2.72900000 6.35200000 1
H(PDBName=H8,ResName=UNK,ResNum=1)                -13.55500000 -4.20500000 2.06000000 1
H(PDBName=H9,ResName=UNK,ResNum=1)                -8.83800000 -6.35500000 7.03900000 1
H(PDBName=H10,ResName=UNK,ResNum=1)                -8.05200000 -2.74900000 5.32100000 1
H(PDBName=H11,ResName=UNK,ResNum=1)                -12.33600000 -2.21500000 3.75800000 1
H(PDBName=H12,ResName=UNK,ResNum=1)                -14.24700000 -3.67900000 3.38600000 1
H(PDBName=H13,ResName=UNK,ResNum=1)                -14.04300000 -2.72300000 2.14500000 1
C(PDBName=C3,ResName=UNK,ResNum=1)                   1.30200000 -1.73100000 9.57200000 1
O(PDBName=O1,ResName=UNK,ResNum=1)                -0.78100000 -2.89400000 9.17900000 1
O(PDBName=O2,ResName=UNK,ResNum=1)                   5.02800000 -1.49300000 11.35000000 1
C(PDBName=C6,ResName=UNK,ResNum=1)                   3.79100000 -1.62700000 10.79800000 1
C(PDBName=C5,ResName=UNK,ResNum=1)                   2.96000000 -2.71600000 11.01000000 1
C(PDBName=C4,ResName=UNK,ResNum=1)                   1.72400000 -2.76200000 10.39500000 1
N(PDBName=N2,ResName=UNK,ResNum=1)                -0.58100000 -0.95600000 8.14400000 1
C(PDBName=C2,ResName=UNK,ResNum=1)                -0.00500000 -1.79900000 8.93500000 1
C(PDBName=C7,ResName=UNK,ResNum=1)                   3.38000000 -0.58700000 9.96300000 1
C(PDBName=C8,ResName=UNK,ResNum=1)                   2.14700000 -0.64200000 9.35400000 1
C(PDBName=C1,ResName=UNK,ResNum=1)                -1.88300000 -2.63000000 8.43900000 1
C(PDBName=C9,ResName=UNK,ResNum=1)                   5.48100000 -2.52300000 12.24000000 1
C(PDBName=C10,ResName=UNK,ResNum=1)                6.82600000 -2.10700000 12.77200000 1
N(PDBName=N1,ResName=UNK,ResNum=1)                -1.82400000 -1.51000000 7.81200000 1
C(PDBName=C12,ResName=UNK,ResNum=1)                8.77700000 -2.79500000 14.23000000 1
C(PDBName=C11,ResName=UNK,ResNum=1)                7.43000000 -3.18200000 13.65600000 1
H(PDBName=H1,ResName=UNK,ResNum=1)                   4.82700000 -2.62100000 12.99900000 1
H(PDBName=H2,ResName=UNK,ResNum=1)                   5.53400000 -3.35000000 11.73300000 1
H(PDBName=H3,ResName=UNK,ResNum=1)                   6.79500000 -3.37400000 14.36600000 1
H(PDBName=H4,ResName=UNK,ResNum=1)                   6.71200000 -1.25900000 13.28200000 1
H(PDBName=H5,ResName=UNK,ResNum=1)                   1.86800000 0.11500000 8.79800000 1
H(PDBName=H6,ResName=UNK,ResNum=1)                   7.40900000 -1.94300000 12.01600000 1
H(PDBName=H7,ResName=UNK,ResNum=1)                   1.16300000 -3.49800000 10.53300000 1

H(PDBName=H6,ResName=UNK,ResNum=1)                   7.40900000 -1.94300000 12.01600000 1
H(PDBName=H7,ResName=UNK,ResNum=1)                   1.16300000 -3.49800000 10.53300000 1
H(PDBName=H8,ResName=UNK,ResNum=1)                   8.72300000 -2.02300000 14.82600000 1
H(PDBName=H9,ResName=UNK,ResNum=1)                   4.00600000 0.12700000 9.84700000 1
H(PDBName=H10,ResName=UNK,ResNum=1)                3.21900000 -3.47800000 11.56500000 1
H(PDBName=H11,ResName=UNK,ResNum=1)                7.50400000 -4.01200000 13.12800000 1
H(PDBName=H12,ResName=UNK,ResNum=1)                9.41400000 -2.54800000 13.50000000 1
H(PDBName=H13,ResName=UNK,ResNum=1)                9.21000000 -3.50400000 14.74100000 1
C(PDBName=C3,ResName=UNK,ResNum=1)                   1.95300000 -4.49600000 7.31400000  2
O(PDBName=O1,ResName=UNK,ResNum=1)                   4.03600000 -3.33300000 7.70700000 2
O(PDBName=O2,ResName=UNK,ResNum=1)                -1.77300000 -4.73400000 5.53600000 2
C(PDBName=C6,ResName=UNK,ResNum=1)                -0.53600000 -4.60000000 6.08800000 2
C(PDBName=C5,ResName=UNK,ResNum=1)                   0.29500000 -3.51200000 5.87600000 2
C(PDBName=C4,ResName=UNK,ResNum=1)                   1.53100000 -3.46500000 6.49100000 2
N(PDBName=N2,ResName=UNK,ResNum=1)                   3.83500000 -5.27100000 8.74200000 2
C(PDBName=C2,ResName=UNK,ResNum=1)                   3.26000000 -4.42800000 7.95100000 2
C(PDBName=C7,ResName=UNK,ResNum=1)                -0.12500000 -5.64000000 6.92300000 2
C(PDBName=C8,ResName=UNK,ResNum=1)                   1.10700000 -5.58500000 7.53200000 2
C(PDBName=C1,ResName=UNK,ResNum=1)                   5.13800000 -3.59800000 8.44700000 2
C(PDBName=C9,ResName=UNK,ResNum=1)                -2.22600000 -3.70400000 4.64600000 2
C(PDBName=C10,ResName=UNK,ResNum=1)                -3.57100000 -4.12100000 4.11400000 2
N(PDBName=N1,ResName=UNK,ResNum=1)                   5.07900000 -4.71700000 9.07400000 2
C(PDBName=C12,ResName=UNK,ResNum=1)                -5.52200000 -3.43200000 2.65500000 2
C(PDBName=C11,ResName=UNK,ResNum=1)                -4.17500000 -3.04600000 3.23000000 2
H(PDBName=H1,ResName=UNK,ResNum=1)                -1.57300000 -3.60600000 3.88700000 2
H(PDBName=H2,ResName=UNK,ResNum=1)                -2.27900000 -2.87700000 5.15300000 2
H(PDBName=H3,ResName=UNK,ResNum=1)                -3.54000000 -2.85300000 2.51900000 2
H(PDBName=H4,ResName=UNK,ResNum=1)                -3.45700000 -4.96800000 3.60400000 2
H(PDBName=H5,ResName=UNK,ResNum=1)                   1.38700000 -6.34200000 8.08800000 2
H(PDBName=H6,ResName=UNK,ResNum=1)                -4.15400000 -4.28400000 4.87000000 2
H(PDBName=H7,ResName=UNK,ResNum=1)                   2.09100000 -2.72900000 6.35200000 2

H(PDBName=H12,ResName=UNK,ResNum=1)                17.50200000 -2.54800000 13.50000000 2
H(PDBName=H13,ResName=UNK,ResNum=1)                17.29700000 -3.50400000 14.74100000 2

1 6 2.0 8 1.0 10 1.5
2 8 1.0 11 1.0
3 4 1.0 12 1.0
4 5 2.0 9 1.5
5 6 2.0 26 1.0
6 23 1.0
7 8 2.0 14 1.0
8
9 10 2.0 25 1.0
10 21 1.0
11 14 2.0 40 1.5
12 13 1.0 17 1.0 18 1.0
13 16 1.0 20 1.0 22 1.0
14
15 16 1.0 24 1.0 28 1.0 29 1.0
16 19 1.0 27 1.0
17
18
19
20
21
22
23
24
25
26
27
28

第一次算的时候发生了中端，给出的信息为：

               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
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.
Restarting incremental Fock formation.

然后我用checkpoint键字继续算，输入文件如下：

%chk=z1-two1.chk
%mem=5000MB
%nprocshared=10
# b3lyp/6-311+g** counterpoise=2 geom=checkpoint

CSD ENTRY z1

0 1

可是依然报错，信息如下：

N-N= 8.912096219371D+03 E-N=-2.458868614170D+04  KE= 2.899679437367D+03
Counterpoise: doing DCBS calculation for fragment 1 NewBq=T
Basis read from rwf:  (5D, 7F)
There are  1720 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
  1720 basis functions,  2720 primitive gaussians,  1784 cartesian basis functions
   0 alpha electrons       0 beta electrons
   nuclear repulsion energy       0.0000000000 Hartrees.
NAtoms=  116 NActive=  116 NUniq=  116 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T
One-electron integrals computed using PRISM.
NBasis=  1720 RedAO= T  NBF=  1720
NBsUse=  1704 1.00D-06 NBFU=  1704
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
CalcD2 called with NTypeD=0.
Error termination via Lnk1e in /home/gaussian/g09/l401.exe at Mon Oct 24 14:22:34 2011.
Job cpu time:  1 days  9 hours 58 minutes 23.9 seconds.
File lengths (MBytes):  RWF= 1506 Int=    0 D2E=    0 Chk= 102 Scr=    1

各位高手，我实在是弄不懂了，在此恳请各位高人帮助！！谢谢！！

[ Last edited by hou_j_h on 2011-10-25 at 07:21 ]

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