[molpro-user] F12 core/valence correction problem

[Simmie, John]

In trying out an F12 core/valence correction calculation to atomisation
energies at the CVTZ level for the first time
I've encountered the following error during the CCSD(T) program

- - - - - - -
 
  CCSD correlation energy              -1.393661897713
  MP2-F12 correction (uncoupled)       -0.112235442734
  C*T doubles correction               -0.004911738587
  U*T singles correction                0.000000000000
  f12b correction                       0.015798932350
  Total F12 correction                 -0.101348248971

Read error in iow_direct_read; fd=10, l=32768, p=95975236; read returns
-1
2:2:fehler:: 4
(rank:2 hostname:stoney66 pid:31644):ARMCI DASSERT fail.
src/common/armci.c:ARMCI_Error():208 cond:0 Adding F12 terms to K(Cij),
methodcc=6,  factor=1.0

 

Is my input file seriously at fault?

***, C5H6O 2-methylfuran
memory,450.0,m;

basis=cvtz-f12

!   C7
!    \
!     C3 -- C5
!    /      |
!   O2--X1  |
!    \      |
!     C4 -- C6
!
geometry={dum;
          o2,dum,1.0;
          c3,o2,rc3o,dum,xoc3;
          c4,o2,rc4o,dum,xoc4,c3,180.0;
          c5,c3,rc3c5,o2,oc3c5,dum,0.0;
          c6,c4,rc4c6,o2,oc4c6,dum,0.0;
          c7,c3,rc3c7,o2,oc3c7,dum,180.0;
          h8,c4,rc4h8,o2,oc4h8,dum,180.0;
          h9,c5,rc5h9,c3,c3c5h9,dum,180.0;
          h10,c6,rc6h10,c4,c4c6h10,dum,180.0;
          h11,c7,rc7h11,c3,c3c7h11,o2,dihe;
          h12,c7,rc7h11,c3,c3c7h11,o2,-dihe;
          h13,c7,rc7h13,c3,c3c7h13,o2,180.0}

rc3o=1.36658844      ang
xoc3=54.18584466     deg
rc4o=1.36494428      ang
xoc4=52.85083433     deg
rc3c5=1.36059527     ang
oc3c5=109.98490040   deg
rc4c6=1.35692832     ang
oc4c6=110.61271397   deg
rc3c7=1.48655560     ang
oc3c7=116.45104531   deg
rc4h8=1.07576363     ang
oc4h8=115.88728673   deg
rc5h9=1.07743170     ang
c3c5h9=125.91083270  deg
rc6h10=1.07702941    ang
c4c6h10=126.35049570 deg
rc7h11=1.09131999    ang
c3c7h11=111.00298343 deg
dihe=60.07129155     deg
rc7h13=1.08890722    ang
c3c7h13=109.53298239 deg

{hf;
wf,44,1,0;} ! # electrons, irrep # and multiplicity-1

{ccsd(t)-f12b,df_basis=awcvtz/mp2fit,gem_beta=1.4;
core;}

optg;  ! perform geometry optimization
---

Thanks in advance

Emeritus Professor John Simmie::Combustion Chemistry Centre::NUI Galway,
Ireland