[molpro-user] error in AUGI

[Diana Rodríguez]

Dear all,

I am trying to perform a CASPT2 calculation, and the calculus stops with
this error. I have not found any information regarding "AUGI" or "MXDEL" in
the manual, and I don't know how to avoid it. Any suggestions are welcome.
Here is a significant part of the output file.
 Thanks in advance for your help.
Diana



 RESULTS FOR STATE 1.1
 =====================

 Coefficient of reference function:   C(0) = 1.00000000 (fixed)
1.00000000 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00000000    0.00000000    0.86578078
 Singles      0.02567237   -0.04004923   -0.08009848
 Pairs        0.26578636   -0.82573155   -1.65146310
 Total        1.29145872   -0.86578078   -0.86578079
 +++++++++++++++++++++++++++++++++++++++++++++++++++


 Reference energy                    -686.96474440
 Nuclear energy                       302.49175330
 Kinetic energy                       695.57868397
 One electron energy                -1540.82984794
 Two electron energy                  550.50756945
 Virial quotient                       -0.98886084
 Correlation energy                    -0.86578079
 !RSPT2 STATE 1.1 Energy             -687.830525189837

 !RSPT2 STATE 1.1 Dipole moment         0.63005289    -0.32327275
1.88674774
 Dipole moment /Debye                   1.60132983    -0.82162355
4.79532031


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20      211.83       500      610      700
900      950      970     1000      129      960     1100
                                          VAR    BASINP    GEOM
SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S
                                         1400     1410     1200
1210     1080     1600     1650     1300     1700     1380
                                           T        V       H0
H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP

              2       4        1.50       700     1000     2100     2140
                                         GEOM     BASIS     RHF     MCSCF

 PROGRAMS   *        TOTAL      RS2C     MULTI       RHF       INT
 CPU TIMES  *        58.78     10.78     29.10     11.19      7.26
 REAL TIME  *        91.84 SEC
 DISK USED  *       535.34 MB
 **********************************************************************************************************************************


 PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J.
Werner


 BFGS update of hessian

 *** Long output written to logfile
/home_nfs/unila/fis/juan.garrido/2clmp-oh/r4-CASPT2C-DZ-act10-can.log ***


 Geometry optimization using default procedure for command RS2C

 Geometry written to block  1 of record 700
 Starting numerical gradient for RS2C
 ? Error
 ? MXDEL
 ? The problem occurs in AUGI

 ERROR EXIT
 CURRENT STACK:      MAIN
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