Insufficient memory available

[Jyh-Shyong Ho]

Dear Molpro-users,

I ran Molpro on molecule CaCH4 on several computers (SGI O2000,
FujiVPP300, IBM SP3, and IBM F50), however, I always got the error
message:

.....
State symmetry 1

 Number of electrons: 10    Spin symmetry=Singlet     Space symmetry=1
 Number of states:     3
 Number of CSFs:  215277 ( 828225 determinants,1656369 intermediate
states)

 Iteration controls:
 1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24
25 26 27 28 29 30
 DIAGCIT  F  F  F  F  F  F  F  F  F  F  F  F  F  F  F  F  F  F  F  F  F
F  F  F  F  F  F  F  F
 WERNERT  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
T  T  T  T  T  T  T  T  T  T

 Molecular orbitals read from record     2140.2  Type=MCSCF/ (state
averaged)

 Wavefunction dump at record2140.2

 Convergence thresholds  0.10E-03 (gradient)  0.10E-06 (energy)
0.10E-02 (step length)

 Weight factors for state symmetry  1:    0.33333   0.33333   0.33333

 Number of orbital rotations     1221     (   9 Core/Active   98
Core/Virtual   0 Active/Active 1114 Active/Virtual)
 Total number of variables   =2485896


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY
CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEPTIME

   1   60   14    0     -40.85078370     -40.85078371   -0.00000001
0.00000808 0.00000209 0.00008688  0.87E-04   3796.52

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.20E-05
 insufficient memory available - require  2485896  have  208495
 the request was for real words

 ERROR EXIT

....

Here is the input file:

***,CaCH4
RESTART

memmory 15,m

file,1,cahopt13.int
file,2,cahopt13.wfu

 GTHRESH,energy=1.d-7,gradient=1.d-4;

geometry={
C;
H1,C,r1;
H2,C,r1,H1,a1;
H3,C,r1,H1,a1,H2,d1;
H4,C,r1,H1,a1,H3,d1;
Ca,H1,r2,C,a2,H2,d3;
}

r1=1.1 ANG, r2=2.5 ANG, a1=109.5 degree, a2=180 degree, d1=120 degree,
d3=0 degree

basis={
 s,Ca,.949717D+00,.421588D+00,.633612D-01,.257232D-01,0.0085;
 p,Ca,.433742D+00,.190180D+00,.775115D-01,.490376D-01,.149822D-01;
 d,Ca,.230035D+01,.908370D+00,.241025D+00,.469925D-01,.126790D-01;
 f,Ca,0.15;
 S,H,19.79,2.945,0.7209,0.2301,0.08552,0.031,0.0098;
 P,H,1.4,0.34,0.093;
 D,H,1.2,0.25;

 ecp,Ca,18,3;
 1;
 2, 1.00000000,  0.00000000;
 1;
 2, 0.898000,12.466000;
 1;
 2, 0.548000,5.146000;
 1;
 2, 1.119000,-7.709000;
}

int;

hf
occ,4,2;
closed,1,0;
WF,12,1,0;

If anyone knows what might be the problem in the input file, please
help.

Best Regards

Jyh-Shyong Ho, PhD.
Research Scientist
National Center for High-Performance Computing
Hsinchu, Taiwan, ROC

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