[molpro-user] Quary regarding EOMCCSD optimization and frequency calculatio

[samala nagaprasad reddy]

Dear Sir,
I want to calculate the excited state optimization and frequency
calculations using EOM-CCSD method.
Here I am giving the input, after optimization I am getting the below
error in log file
*Input*
! equilibrium structure
 ***,coupling constants
 memory,400,m
 basis,avdz
 geomtyp = xyz
 geometry = {12,
 planar isomer
 C                  0.00000000    1.40113000    0.00000000
 C                  1.21341400    0.70056500    0.00000000
 C                  1.21341400   -0.70056500    0.00000000
 C                  0.00000000   -1.40113000    0.00000000
 C                 -1.21341400   -0.70056500    0.00000000
 C                 -1.21341400    0.70056500    0.00000000
 F                  0.00000000   -2.74720600    0.00000000
 F                  2.37915000   -1.37360300    0.00000000
 F                 -2.37915000    1.37360300    0.00000000
 F                  0.00000000    2.74720600    0.00000000
 F                  2.37915000    1.37360300    0.00000000
 F                 -2.37915000   -1.37360300    0.00000000
 end}
 {rhf;wf,90,1,0}
 {ccsd
 eom,1.2;}
 eopt=energy(2);
 optg,variable=eopt;
 frequencies;
 exit


*Error in log file*
?ILLEGAL SYMMETRY ON EOM CARD: 2
*End of out file*
 PROGRAM * HESSIAN

 Computing numerical hessian using default procedure for command CCSD

 Symmetry elements for unique displacements: X  Y  Z

 Using no symmetry in wavefunction calculations

 Running default procedure: RHF-SCF000  CCSD


 Numerically approximating hessian using central energy differences

 Task list generated. Total number of displacements:    188


 ERROR EXIT
 CURRENT STACK:      CIINP  MAIN


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      21     1496.21       500      610      700
701      900      950      970     1001      129      960
                                          VAR    BASINP    GEOM     GEOM
SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS
                                         1100     1400     1410
1200     1210     1080     1600     1650     1300     1700
                                           S        T        V
H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER
                                         2100
                                          RHF

              2       7        1.41       700     1000     2100
5600     5500      701     1001
                                         GEOM     BASIS     RHF
GINFO    HINFO    GEOM     BASIS

 PROGRAMS   *        TOTAL    FEHLER      OPTG      CCSD       RHF       INT
 CPU TIMES  *     58606.77      0.02  57514.70    841.00      9.08     36.29
 REAL TIME  *     66029.72 SEC
 DISK USED  *         5.73 GB
 **********************************************************************************************************************************

Could you help me to calculate the excited state optimization and frequency
calculations using EOM-CCSD method

Best regards
Nagaprasad Reddy
School of Chemistry
University of Hyderabad
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