Insufficient memory available (fwd)

[H.-J. Werner]

Your input contains a mistake: it should be MEMORY, not MEMMORY.
H.-J. Werner

--
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Tel: (0049) 711 / 685 4400
Fax: (0049) 711 / 685 4442
email: werner at theochem.uni-stuttgart.de
> 
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> --------------04D1923F322DABC7F09D470B
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> 
> 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