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maruimin

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[交流] 求助 Gaussian计算

我的计算文件出现这样的错误，该怎么处理？
*************************************************
Gaussian 03:  IBM64-RS6000-G03RevB.05 24-Oct-2003
                  19-Mar-2009
*************************************************
%rwf=/sduhome/sdwl_ljc/tmp/fentd.rwf,20gb
%chk=fentd.chk
-----------------------------------------------------
# b3lyp/6-31g(d) td(nstates=50) scrf=(solvent=ch2cl2)
-----------------------------------------------------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,72=9,74=-5/1,2,8,3;
4//1;
5/5=2,38=5,53=9/2;
8/6=1,10=2,27=2684354560/1;
9/27=2684354560,41=50,42=1/14;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
  Stoichiometry C68H46N12O4
Framework group  C1[X(C68H46N12O4)]
Deg. of freedom 384
Full point group                C1    NOp 1
Largest Abelian subgroup       C1    NOp 1
Largest concise Abelian subgroup C1    NOp 1
                     Rotational constants (GHZ):    .0109551    .0107268    .0055051
Standard basis: 6-31G(d) (6D, 7F)
There are  1352 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.
  1352 basis functions,  2536 primitive gaussians,  1352 cartesian basis functions
285 alpha electrons    285 beta electrons
   nuclear repulsion energy    11337.2113782216 Hartrees.
NAtoms=  130 NActive=  130 NUniq=  130 SFac= 1.00D+00 NAtFMM= 60 Big=T
------------------------------------------------------------------------------
United Atom Topological Model (UA0  parameters set).
  Nord Group  Hybr  Charge Alpha Radius       Bonded to
1 NH *    .00 1.00  1.930 C5 [s]  C6 [s]
2 N    *    .00 1.00  1.830 C7 [s]  C8 [s]
3 NH *    .00 1.00  1.930 C9 [s]  C10  [s]
4 N    *    .00 1.00  1.830 C11  [s]  C12  [s]
5 C    *    .00 1.00  1.925 N1 [s]  C13  [s]  C17  [s]
6 C    *    .00 1.00  1.925 N1 [s]  C14  [s]  C18  [s]
7 C    *    .00 1.00  1.925 N2 [s]  C14  [s]  C19  [s]
8 C    *    .00 1.00  1.925 N2 [s]  C15  [s]  C20  [s]
9 C    *    .00 1.00  1.925 N3 [s]  C15  [s]  C21  [s]
10 C    *    .00 1.00  1.925 N3 [s]  C16  [s]  C22  [s]
11 C    *    .00 1.00  1.925 N4 [s]  C16  [s]  C23  [s]
12 C    *    .00 1.00  1.925 N4 [s]  C13  [s]  C24  [s]
13 C    *    .00 1.00  1.925 C5 [s]  C12  [s]  C45  [s]
14 C    *    .00 1.00  1.925 C6 [s]  C7 [s]  C35  [s]
15 C    *    .00 1.00  1.925 C8 [s]  C9 [s]  C65  [s]
16 C    *    .00 1.00  1.925 C10  [s]  C11  [s]  C55  [s]
17 CH *    .00 1.00  2.125 C5 [s]  C18  [d]
18 CH *    .00 1.00  2.125 C6 [s]  C17  [d]
19 CH *    .00 1.00  2.125 C7 [s]  C20  [d]
20 CH *    .00 1.00  2.125 C8 [s]  C19  [d]
21 CH *    .00 1.00  2.125 C9 [s]  C22  [d]
22 CH *    .00 1.00  2.125 C10  [s]  C21  [d]
23 CH *    .00 1.00  2.125 C11  [s]  C24  [d]
24 CH *    .00 1.00  2.125 C12  [s]  C23  [d]
35 C    *    .00 1.00  1.925 C14  [s]  C36  [s]  C40  [s]
36 CH *    .00 1.00  2.125 C35  [s]  C37  [d]
37 CH *    .00 1.00  2.125 C36  [d]  C38  [s]
38 C    *    .00 1.00  1.925 C37  [s]  C39  [s]  N77  [s]
39 CH *    .00 1.00  2.125 C38  [s]  C40  [d]
40 CH *    .00 1.00  2.125 C35  [s]  C39  [d]
45 C    *    .00 1.00  1.925 C13  [s]  C46  [s]  C50  [s]
46 CH *    .00 1.00  2.125 C45  [s]  C47  [d]
47 CH *    .00 1.00  2.125 C46  [d]  C48  [s]
48 C    *    .00 1.00  1.925 C47  [s]  C49  [s]  N75  [s]
49 CH *    .00 1.00  2.125 C48  [s]  C50  [d]
50 CH *    .00 1.00  2.125 C45  [s]  C49  [d]
55 C    *    .00 1.00  1.925 C16  [s]  C56  [s]  C60  [s]
56 CH *    .00 1.00  2.125 C55  [s]  C57  [d]
57 CH *    .00 1.00  2.125 C56  [d]  C58  [s]
58 C    *    .00 1.00  1.925 C57  [s]  C59  [s]  N81  [s]
59 CH *    .00 1.00  2.125 C58  [s]  C60  [d]
60 CH *    .00 1.00  2.125 C55  [s]  C59  [d]
65 C    *    .00 1.00  1.925 C15  [s]  C66  [s]  C70  [s]
66 CH *    .00 1.00  2.125 C65  [s]  C67  [d]
67 CH *    .00 1.00  2.125 C66  [d]  C68  [s]
68 C    *    .00 1.00  1.925 C67  [s]  C69  [s]  N79  [s]
69 CH *    .00 1.00  2.125 C68  [s]  C70  [d]
70 CH *    .00 1.00  2.125 C65  [s]  C69  [d]
75 N    *    .00 1.00  1.830 C48  [s]  N76  [d]
76 N    *    .00 1.00  1.830 N75  [d]  C103 [s]
77 N    *    .00 1.00  1.830 C38  [s]  N78  [d]
78 N    *    .00 1.00  1.830 N77  [d]  C113 [s]
79 N    *    .00 1.00  1.830 C68  [s]  N80  [d]
80 N    *    .00 1.00  1.830 N79  [d]  C83  [s]
81 N    *    .00 1.00  1.830 C58  [s]  N82  [d]
82 N    *    .00 1.00  1.830 N81  [d]  C93  [s]
83 C    *    .00 1.00  1.925 N80  [s]  C84  [s]  C85  [s]
84 CH *    .00 1.00  2.125 C83  [s]  C86  [d]
85 CH *    .00 1.00  2.125 C83  [s]  C88  [d]
86 CH *    .00 1.00  2.125 C84  [d]  C90  [s]
88 CH *    .00 1.00  2.125 C85  [d]  C90  [s]
90 C    *    .00 1.00  1.925 C86  [s]  C88  [s]  O123 [s]
93 C    *    .00 1.00  1.925 N82  [s]  C94  [s]  C95  [s]
94 CH *    .00 1.00  2.125 C93  [s]  C96  [d]
95 CH *    .00 1.00  2.125 C93  [s]  C98  [d]
96 CH *    .00 1.00  2.125 C94  [d]  C100 [s]
98 CH *    .00 1.00  2.125 C95  [d]  C100 [s]
  100 C    *    .00 1.00  1.925 C96  [s]  C98  [s]  O125 [s]
  103 C    *    .00 1.00  1.925 N76  [s]  C104 [s]  C105 [s]
  104 CH *    .00 1.00  2.125 C103 [s]  C106 [d]
  105 CH *    .00 1.00  2.125 C103 [s]  C108 [d]
  106 CH *    .00 1.00  2.125 C104 [d]  C110 [s]
  108 CH *    .00 1.00  2.125 C105 [d]  C110 [s]
  110 C    *    .00 1.00  1.925 C106 [s]  C108 [s]  O127 [s]
  113 C    *    .00 1.00  1.925 N78  [s]  C114 [s]  C115 [s]
  114 CH *    .00 1.00  2.125 C113 [s]  C116 [d]
  115 CH *    .00 1.00  2.125 C113 [s]  C118 [d]
  116 CH *    .00 1.00  2.125 C114 [d]  C120 [s]
  118 CH *    .00 1.00  2.125 C115 [d]  C120 [s]
  120 C    *    .00 1.00  1.925 C116 [s]  C118 [s]  O129 [s]
  123 OH *    .00 1.00  1.850 C90  [s]
  125 OH *    .00 1.00  1.850 C100 [s]
  127 OH *    .00 1.00  1.850 C110 [s]
  129 OH *    .00 1.00  1.850 C120 [s]
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model             : PCM.
Atomic radii       : UA0 (Simple United Atom Topological Model).
Polarization charges : Total charges.
Charge compensation  : None.
Solution method    : Matrix inversion.
Cavity             : GePol (RMin= .200 OFac= .890).
                     Default sphere list used, NSphG= 84.
                     Tesserae with average area of  .200 Ang**2.
Solvent             : Dichloromethane, Eps= 8.930000.
------------------------------------------------------------------------------
One-electron integrals computed using PRISM.
NBasis=  1352 RedAO= T  NBF=  1352
NBsUse=  1352 1.00D-06 NBFU=  1352
ShPair-LoodLd1 allocation failure:  iend,mxcore= 1839846 803688
Error termination via Lnk1e in /usr/local/g03/l308.exe at Thu Mar 19 11:09:10 2009.
Job cpu time:  0 days  0 hours  0 minutes 51.8 seconds.
File lengths (MBytes):  RWF= 2890 Int=    0 D2E=    0 Chk=    1 Scr=    1

谢谢

[ Last edited by loovfnd on 2009-5-13 at 08:49 ]

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