24小时热门版块排行榜

>论坛更新日志 (3558)
>虫友互识 (663)
>导师招生 (302)
>文献求助 (221)
>休闲灌水 (203)
>考博 (200)
>论文投稿 (128)
>硕博家园 (126)
>博后之家 (99)
>考研 (93)
>教师之家 (51)
>招聘信息布告栏 (46)
>精细化工 (46)
>公派出国 (40)
>基金申请 (39)
>找工作 (29)

返回列表

cindylove

铁虫 (小有名气)

应助: 5 (幼儿园)
金币: 2
散金: 66
帖子: 100
在线: 86.6小时
虫号: 1264404
注册: 2011-04-13
性别: GG
专业: 核放射化学

[求助] 优化[UF4]2-结构出错

优化[UF4]2-结构一直出错，麻烦大牛们帮忙看一下，是什么问题

%chk=D:\Calaulation\worker\UF4.chk
---------------
# opt b3lyp/sdd
---------------
1/14=-1,18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-
a
-
Symbolic Z-matrix:
Charge = -2 Multiplicity = 1
U                   -0.16706 0.75179 0.
F                   -0.16706 2.73179 0.
F                   -2.14706 0.75179 0.
F                   -0.16706 0.75179 1.98
F                   1.81294 0.75179 0.
F                   -0.16706  -1.22821 0.
F                   -0.16706 0.75179  -1.98

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
                        ----------------------------
                        ! Initial Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,2)                1.98          estimate D2E/DX2             !
! R2 R(1,3)                1.98          estimate D2E/DX2             !
! R3 R(1,4)                1.98          estimate D2E/DX2             !
! R4 R(1,5)                1.98          estimate D2E/DX2             !
! R5 R(1,6)                1.98          estimate D2E/DX2             !
! R6 R(1,7)                1.98          estimate D2E/DX2             !
! A1 A(2,1,3)             90.0          estimate D2E/DX2             !
! A2 A(2,1,4)             90.0          estimate D2E/DX2             !
! A3 A(2,1,5)             90.0          estimate D2E/DX2             !
! A4 A(2,1,7)             90.0          estimate D2E/DX2             !
! A5 A(3,1,4)             90.0          estimate D2E/DX2             !
! A6 A(3,1,6)             90.0          estimate D2E/DX2             !
! A7 A(3,1,7)             90.0          estimate D2E/DX2             !
! A8 A(4,1,5)             90.0          estimate D2E/DX2             !
! A9 A(4,1,6)             90.0          estimate D2E/DX2             !
! A10 A(5,1,6)             90.0          estimate D2E/DX2             !
! A11 A(5,1,7)             90.0          estimate D2E/DX2             !
! A12 A(6,1,7)             90.0          estimate D2E/DX2             !
! D1 D(2,1,4,3)          90.0          estimate D2E/DX2             !
! D2 D(2,1,7,3)          -90.0          estimate D2E/DX2             !
! D3 D(2,1,5,4)          90.0          estimate D2E/DX2             !
! D4 D(2,1,7,5)          90.0          estimate D2E/DX2             !
! D5 D(3,1,6,4)          -90.0          estimate D2E/DX2             !
! D6 D(3,1,7,6)          -90.0          estimate D2E/DX2             !
! D7 D(4,1,6,5)          -90.0          estimate D2E/DX2             !
! D8 D(5,1,7,6)          90.0          estimate D2E/DX2             !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run=  36 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       92          0    -0.167064 0.751790 0.000000
   2       9          0    -0.167064 2.731790 0.000000
   3       9          0    -2.147064 0.751790 0.000000
   4       9          0    -0.167064 0.751790 1.980000
   5       9          0       1.812936 0.751790 0.000000
   6       9          0    -0.167064 -1.228210 0.000000
   7       9          0    -0.167064 0.751790 -1.980000
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  U 0.000000
   2  F 1.980000 0.000000
   3  F 1.980000 2.800143 0.000000
   4  F 1.980000 2.800143 2.800143 0.000000
   5  F 1.980000 2.800143 3.960000 2.800143 0.000000
   6  F 1.980000 3.960000 2.800143 2.800143 2.800143
   7  F 1.980000 2.800143 2.800143 3.960000 2.800143
                  6       7
   6  F 0.000000
   7  F 2.800143 0.000000
Stoichiometry F6U(2-)
Framework group  OH[O(U),3C4(F.F)]
Deg. of freedom    1
Full point group                OH    NOp  48
Largest Abelian subgroup       D2H    NOp 8
Largest concise Abelian subgroup D2H    NOp 8
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       92          0       0.000000 0.000000 0.000000
   2       9          0       0.000000 0.000000 1.980000
   3       9          0       0.000000 1.980000 0.000000
   4       9          0    -1.980000 0.000000 0.000000
   5       9          0       0.000000 -1.980000 0.000000
   6       9          0       0.000000 0.000000 -1.980000
   7       9          0       1.980000 0.000000 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ):    1.6963276    1.6963276    1.6963276
Standard basis: SDD (6D, 10F)
There are 44 symmetry adapted basis functions of AG  symmetry.
There are 10 symmetry adapted basis functions of B1G symmetry.
There are 10 symmetry adapted basis functions of B2G symmetry.
There are 10 symmetry adapted basis functions of B3G symmetry.
There are    4 symmetry adapted basis functions of AU  symmetry.
There are 29 symmetry adapted basis functions of B1U symmetry.
There are 29 symmetry adapted basis functions of B2U symmetry.
There are 29 symmetry adapted basis functions of B3U symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
165 basis functions, 373 primitive gaussians, 165 cartesian basis functions
44 alpha electrons    44 beta electrons
   nuclear repulsion energy    677.9903362306 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
  48 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1891 NPrTT= 10217 LenC2= 1820 LenP2D= 7379.
LDataN:  DoStor=T MaxTD1= 8 Len=  415
NBasis= 165 RedAO= T  NBF= 44 10 10 10    4 29 29 29
NBsUse= 165 1.00D-06 NBFU= 44 10 10 10    4 29 29 29
Defaulting to unpruned grid for atomic number  92.
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 5.00D-03 ExpMax= 9.99D+03 ExpMxC= 1.51D+03 IAcc=3 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
Defaulting to unpruned grid for atomic number  92.
Spurious integrated density or basis function:
NE= 86 NElCor= 0 El error=1.10D-03 rel=7.51D-06 Tolerance=1.00D-03
Shell 25    absolute error=1.35D-01             Tolerance=7.20D-02
Shell 24    signed error=4.58D-04             Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in C:\G09W\l401.exe at Fri Aug 28 15:09:10 2015.
Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1

回复此楼