[molpro-user] Analytic geometry optimization with density-fitting CASSCF by RS2 did not work

[Kenny W]

Dear Molpro Experts,
I tried to do geometry optimization at df-CASSCF level, and wished the job to run using analytic gradient via df-RS2 with "noexc" keyword:(reference: http://www.molpro.net/pipermail/molpro-user/2012-October/005092.html)However, the geometry optimization still proceeded with numerical gradient. Here is my input:
***,df-CAS(12,12) optimizationmemory,15000,m
cartesianbasis=6-31G*geomtyp=xyzgeometry={39TS optimization C                 -4.85773400    0.51429900    0.42945500 .... atomic coordinates follows ... H                  0.73880900    2.27415000   -0.56530600}! orbital from previous df-CAS/6-31G*{matropread,oldorbitals,file=radical_df4.orbsave,oldorbitals,2140.2,orbitals}
{df-multi,DF_BASIS=vdz/JKFITstart,2140.2close,76occ,88wf,164,1,0natorb,ci,printorbital,2141.2maxiter,39}
! change basis to VDZ with density fittingbasis={   default,vdz  set,fit             ! defines a basis set called fit   default,vdz/JKFIT} ! here uses slash in the basis name{cfit,basis=fit}      ! defines the DF basis setspherical
{df-multistart,2141.2close,76occ,88wf,164,1,0natorb,ci,printorbital,2142.2maxiter,39}
! df-CAS analytic gradient using df-RS2 with keyword noexc{df-RS2,thrden=1.0d-11,thrvar=1.0d-11,maxit=100,maxiti=100core,75              ! this should be redundant with noexcocc,88close,76noexc;               ! this is just for analytic grad wf,164,1,0;state,1,1orbit,2142.2}
optg,root=2          ! optimize for transition state
Everything went fine until df-RS2 finished, and the RSPT2 energy indeed equals to the CASSCF reference energy. But while starting geometry optimization, I found in the output file that the calculation still used numeric gradient.
May I know what went wrong with the input file? The tail of the output file follows. Thank you very much for your help!
Sincerely,MJ Wu
 Reference energy                   -1293.32140467 Nuclear energy                      1881.75751251 Kinetic energy                      1292.96788162 One electron energy                -5511.10187574 Two electron energy                 2336.02295856 Virial quotient                       -1.00027342 Correlation energy                     0.00000000 !RSPT2 STATE 1.1 Energy            -1293.321404666142
 !RSPT2 STATE 1.1 Dipole moment        -1.75999116    -0.81167791     0.50501499 Dipole moment /Debye                  -4.47315833    -2.06294434     1.28353600
 Hylleraas correlation energy:          0.00000000 Total energy:                      -1293.32140467
 Solving MCSCF z-vector equations for state  1.1, requested accuracy=      0.10D-05 Convergence reached in   4 iterations (  4 expansion vectors), accuracy=  0.65D-06
 Reference dipole moments:             -1.75999116    -0.81167791     0.50501499 !RSPT2 dipole moments (ED):           -1.76000654    -0.81168150     0.50501620
 RSPT2 Gradient info saved on record         5200.1
 CPU-time for rhs:          703.84 sec CPU-time for cpmcscf:     3765.26 sec CPU-time for densities:      2.35 sec

 ********************************************************************************************************************************** DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES              1      25     7557.78       500      610      700      900      950      970     1001      129      960     1100                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S                                         1400     1410     1200     1210     1080     1600     1650     1700     1380     5200                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER     JKOP    RS2GRAD                                         5210     7009    90002    90003     7005                                          RS2GRAD             ITF      ITF
              2       7       18.73       700     1000      520     2140     2141     1001     2142                                         GEOM     BASIS   MCVARS   MATROP    MCSCF    BASIS    MCSCF
 PROGRAMS   *        TOTAL       RS2     MULTI       INT     MULTI    MATROP       INT CPU TIMES  *     42786.30   5427.08  21523.68     13.74  15548.16      2.63    266.23 REAL TIME  *      4057.84 SEC DISK USED  *        78.76 GB **********************************************************************************************************************************

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

 Geometry optimization using default procedure for command DF-RS2
 Geometry written to block  1 of record 700
 Generated 111 symmetrical displacements
 Numerically approximating hessian using forward gradient differences
 Task list generated. Total number of displacements:    111
   11 tasks completed, CPU=3d 16h 28m 23s Elapsed=9h 25m 6s   22 tasks completed, CPU=7d 2h 25m 20s Elapsed=17h 49m 50s
 		 	   		  
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