I am trying to run a molpro calculation with this input file. I keep getting a "warning small diagonal hessian element for rotation" and then the calculation stops. I believe it has to do with the number of occupied and closed orbitals that I have specified. What would someone suggest?
*HC50 !has 39 electrons so it is an odd molecule
memory,160,M
basis= {spdf,O,cc-pVQZ;spdf,C,cc-pVQZ;spdf,H,cc-pVQZ}
geometry={
O1;
C1,O1,r1;
C2,C1,r2,O1,a1;
C3,C2,r3,C1,a2,O1,b1;
C4,C3,r4,C2,a3,C1,b2;
C5,C4,r5,C3,a4,C2,b3;
H,C5,r6,C4,a5,C3,b4;
}
oneau=0.5291772108;
r1=1.10417213 Ang;
r2=1.43 Ang;
r3=1.18100268 Ang;
r4=1.38561921 Ang;
r5=1.18159374 Ang;
r6=1.05373660 Ang;
a1=179.05326215;
a2=179.04576217;
a3=179.99846807;
a4=179.99811635;
a5=179.99894747;
b1=145.55807266;
b2=198.54138235;
b3=178.19520306;
b4=182.14040527;
{hf;option,maxit=350; wf, NELEC=40, spin=0, CHARGE=-1 ;orbprint, 20;} !do this because we want even molecule
{multi;closed,19;occ,24;CPMCSCF,GRAD;wf,NELEC=39, spin=1, CHARGE=0,sym=1;orbprint, 20;}
{optg;ACTIVE,r1,r2,r3,r4,r5,r6,a1,a2,a3,a4,a5,b1,b2,b3,b4;}
{freq}