& nlob(ntyp1)
C Parameters of ab initio-derived potential of virtual-bond-angle bending
integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
- & ithetyp(ntyp1),nntheterm
+ & ithetyp(-ntyp1:ntyp1),nntheterm
double precision aa0thet(-maxthetyp1:maxthetyp1,
&-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
& aathet(maxtheterm,-maxthetyp1:maxthetyp1,