[molpro-user] the error of CASPT2 calculation?

[Wei Haiyan]

hello all:

I want to do a first MCSCF calulation, then a successive CASPT2 
calculation, while after MCSCF program done, the error comes up, and I 
just could not get what the meaning of the error? 

Here are my input file:
***, mol-1  three spin state calculation
memory,200,m 
geomtyp=xyz        ! use cartesian coordinates xmol style
geometry={nosym;   ! geometry input; don't use symmetry
27
 mol-1
 Cu  0.0000  0.0000  0.0000
 Cu  3.1313  0.0000  0.0000
 O  -1.0729  1.1759 -1.1210
 .........................................etc other atoms }
basis
 O,C,H,=6-311G*
 Cu=ECP1
 end

 uhf; wf,195,1,3;
 pop;

 multi; occ,99;closed,96;core,48; freeze,100; wf,195,1,3
 multi; occ,99;closed,96;core,48; freeze,100; wf,195,1,1
 
 RS2C; start,2140.2;occ,99;closed,96;core,48;freeze,100;wf,195,1,3;
 RS2C; start,2140.2;occ,99;closed,96;core,48;freeze,100;wf,195,1,1;
 
the error message:

1PROGRAM * RS2C (Multireference RS Perturbation Theory)     Authors: 
H.-J. Werner (1993), P. Celani (1998)

 ERROR EXIT
 CURRENT STACK:      CIINP  CIPRO  MAIN


***********************************************************************
***********************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      21     1324.16       600      500      700      
960      900      950      970     1000     1100     1400
                                        BASINP     VAR     GEOM    
ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T
                                         1410     1420     1200     
1210     1080     1600      129     1650     1300     1700
                                           V       ECP      H0       
H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER
                                         1380
                                         JKOP

Sincerely yours;
                          
----
Name: HaiYan wei. 
Peking Unversity, China.
Tel : 8610-62765703 
email: weihy at hpsv.pku.edu.cn