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[求助] 计算出错已有1人参与

输入文件
%NOSAVE
%mem=500MB
# OPT=gdiis freq CBS-QB3

Title Card Required

0 2
N
S                1          B1
O                2          B2 1          A1

B1          1.50866118
B2          1.45832917
A1          124.00909224
  输出文件
-----------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check CCSD(T)/6-31+G(d')
-----------------------------------------------------------
1/18=20,19=11,29=7,38=1,40=1/1;
2/12=2,40=1/2;
3/5=11,6=6,7=11,11=9,14=-4,16=1,25=1,30=1,70=2,116=-2/1,2,3;
4/5=101/1;
5/5=2/2;
8/6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
-------------------
Title Card Required
-------------------
Redundant internal coordinates taken from checkpoint file:
/data/tmp/Gau-29637.chk
Charge =  0 Multiplicity = 2
N,0,-0.0063063572,0.,-0.0065648995
S,0,0.003093632,0.,1.5051797991
O,0,1.2120929758,0.,2.3343866301
Recover connectivity data from disk.
                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       7          0    -0.006306 0.000000 -0.006565
   2       16          0       0.003094 0.000000 1.505180
   3       8          0       1.212093 0.000000 2.334387
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3
   1  N 0.000000
   2  S 1.511774 0.000000
   3  O 2.639044 1.466037 0.000000
Stoichiometry NOS(2)
Framework group  CS[SG(NOS)]
Deg. of freedom    3
Full point group                CS    NOp 2
Largest Abelian subgroup       CS    NOp 2
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       7          0       1.401806 -0.231005 0.000000
   2       16          0       0.000000 0.335034 0.000000
   3       8          0    -1.226580 -0.467938 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ):    68.7554633    9.7059073    8.5052574
Standard basis: 6-31+(d') (6D, 7F)
There are 45 symmetry adapted basis functions of A'  symmetry.
There are 16 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.
61 basis functions, 120 primitive gaussians, 61 cartesian basis functions
16 alpha electrons    15 beta electrons
   nuclear repulsion energy       96.6357984684 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 61 RedAO= T  NBF= 45 16
NBsUse= 61 1.00D-06 NBFU= 45 16
Initial guess read from the checkpoint file:  /data/tmp/Gau-29637.chk
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Alpha Orbitals:
   Occupied  (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
               (A') (A") (A') (A') (A") (A')
   Virtual (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')
Beta  Orbitals:
   Occupied  (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
               (A") (A') (A') (A") (A')
   Virtual (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')
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7644 S= 0.5072
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.
Keep R1 and R2 ints in memory in canonical form, NReq=4427933.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UHF) =  -526.685148166    A.U. after  129 cycles
         Convg  = 0.3454D-05          -V/T =  2.0011
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9197 S= 0.5815
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation    0.9197, after    0.7571
Convergence failure -- run terminated.
Error termination via Lnk1e in /opt/g09/l502.exe at Tue Oct  6 13:37:29 2015.

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1楼 2015-10-06 14:45:04

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w824194485

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引用回帖:

7楼: Originally posted by 小范范1989 at 2015-10-06 17:33:17
你看看帖子就知道了，就是你的计算没有收敛，
这不是你采用了opt=gdiis的方式来调节收敛了，
不收敛的问题分为两个：几何优化不收敛和scf不收敛。
我的建议是：（个人见解，不一定对哈）
1：opt=(maxstep=10,n ...

1.2.4都试了还是不行，只算OPT不算频率是同样的错误，这个结构是我先用B3LYP6-311+g(3df)算过的，你说先用小基组，但是我不知道比CBS-QB3小的基组是什么