[交流] 【求助】TD-DFT 优化求救 已有6人参与

%chk="benz_td_631gd.chk"
%mem=12GB
%nprocs=8
#P b3lyp/6-31g(d) opt

dft opt

0,1
C
C,1,CC
C,1,CC,2,120.
C,2,CC,1,120.,3,0.,0
C,3,CC,1,120.,2,0.,0
C,4,CC,2,120.,1,0.,0
H,1,CH,2,120.,4,180.,0
H,2,CH,1,120.,7,0.,0
H,3,CH,1,120.,7,0.,0
H,4,CH,2,120.,8,0.,0
H,5,CH,3,120.,9,0.,0
H,6,CH,4,120.,10,0.,0
      Variables:
CC=1.38270049
CH=1.07316153

--Link1--
%chk="benz_td_631gd.chk"
%mem=12GB
%nprocs=8
#P b3lyp/6-31g(d) geom=check td

td-dft Excited States

0,1

--Link1--
%chk="benz_td_631gd.chk"
%mem=12GB
%nprocs=8
#P td(root=1,read) b3lyp/6-31g(d) guess=read geom=check opt freq

tddft Excited States Opt Freq

0,1

******************************************
Gaussian 03:  EM64T-G03RevD.02  1-Mar-2006
                27-May-2010
******************************************
%chk="benz_td_631gd.chk"
%mem=12GB
%nprocs=8
Will use up to    8 processors via shared memory.
Default route:  MaxDisk=300GB
----------------------------------------------------------------
#P td(root=1,read) b3lyp/6-31g(d) guess=read geom=check opt freq
----------------------------------------------------------------

Warning:  this job cannot use analytic gradients
           and so will do many energy evaluations.

1/14=-1,26=3,29=20002,38=1/1,14;
2/29=3,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3;
4/5=1/1;
5/5=2,38=6/2;
8/6=1,10=2,27=40265318400/1;
9/8=1,27=40265318400,42=1,49=3/14;
6/7=2,8=2,9=2,10=2/1;
1/14=-1/14(3);
2/29=3/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
2/29=3/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
8/6=1,10=2,27=40265318400/1;
9/8=1,27=40265318400,42=1,49=4/14;
1/14=-1/14(-6);
2/29=3/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
Leave Link    1 at Thu May 27 23:33:59 2010, MaxMem= 1610612736 cpu:       0.4
(Enter /home/software/Gaussian/g03/l101.exe)
-----------------------------
tddft Excited States Opt Freq
-----------------------------
Redundant internal coordinates taken from checkpoint file:
"benz_td_631gd.chk"
Charge =  0 Multiplicity = 1
C,0,-0.0120573677,0.,-0.0069613245
C,0,-0.0120573677,0.,1.3896618145
C,0,1.1974537502,0.,-0.7052728939
C,0,1.1974537502,0.,2.0879733839
C,0,2.406964868,0.,-0.0069613245
C,0,2.406964868,0.,1.3896618145
H,0,-0.9534223209,0.,-0.5504586336
H,0,-0.9534223209,0.,1.9331591236
H,0,1.1974537502,0.,-1.7922675122
H,0,1.1974537502,0.,3.1749680022
H,0,3.3483298212,0.,-0.5504586336
H,0,3.3483298212,0.,1.9331591236
Recover connectivity data from disk.
                    Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
IAtWgt=          12          12          12          12          12          12           1           1           1           1
AtmWgt=  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250   1.0078250
NucSpn=           0           0           0           0           0           0           1           1           1           1
AtZEff=  -3.6000000  -3.6000000  -3.6000000  -3.6000000  -3.6000000  -3.6000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000
NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460

  Atom        11          12
IAtWgt=           1           1
AtmWgt=   1.0078250   1.0078250
NucSpn=           1           1
AtZEff=  -1.0000000  -1.0000000
NQMom=    0.0000000   0.0000000
NMagM=    2.7928460   2.7928460
Leave Link  101 at Thu May 27 23:33:59 2010, MaxMem= 1610612736 cpu:       0.2
(Enter /home/software/Gaussian/g03/l114.exe)

NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH
INITIALIZATION PASS


************************************************
** ERROR IN INITNF. NUMBER OF VARIABLES (  0) **
**   INCORRECT (SHOULD BE BETWEEN 1 AND 50)   **
************************************************


Error termination via Lnk1e in /home/software/Gaussian/g03/l114.exe at Thu May 27 23:33:59 2010.

140952楼: Originally posted by snoopyzhao at 2010-05-27 23:55:10
我的输入文件如下：


%chk="benz_td_631gd.chk"
%mem=12GB
%nprocs=8
#P b3lyp/6-31g(d) opt

dft opt

0,1
C
C,1,CC
C,1,CC,2,120.
C,2,CC,1,120.,3,0.,0
C,3,CC,1,120.,2,0.,0
...