Thanks, I'll send it to the helpdesk. The basis set format is OK in my eyes. I've tried $scftol down to 1.d-17, without luck. As seen from the original message, it is the 2-el energy that goes crazy. If it's a problem with the evaluation itself or the orbital changes between the cycles I don't know. If the latter, perhaps some DIIS options could help, too?
I'm attaching an excerpt from another slightly more succesful run below. Before it flips out, the orbital shifts get ridiculous, and so:
current damping : 48.750
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
10 -459.35806020972 -1796.2372671 737.09237064 0.179D+05 0.126D-15
Norm of current diis error: 17.546
rdiag: n=746, sequential Div&Con
rdiag: n=746, sequential Div&Con
rdiag: n=716, sequential Div&Con
max. resid. norm for Fia-block= 2.385D-01 for orbital 5b1
max. resid. fock norm = 4.461D+01 for orbital 10b2
irrep b3 : virtual orbitals shifted by 89.26820
rdiag: n=716, sequential Div&Con
mo-orthogonalization: Cholesky decomposition
Delta Eig. = **************** eV
current damping : 48.800
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
11 -137554455.98691 -1773.9096748 -137553281.86 0.179D+05 0.100D-14
Norm of current diis error: 280.03
irrep a : virtual orbitals shifted by 151.39047
rdiag: n=746, sequential Div&Con
irrep b1 : virtual orbitals shifted by 74.36259
rdiag: n=746, sequential Div&Con
irrep b2 : virtual orbitals shifted by 235.67530
rdiag: n=716, sequential Div&Con
max. resid. norm for Fia-block= 2.856D+03 for orbital 8b3
max. resid. fock norm = 6.026D+03 for orbital 10b2
irrep b3 : virtual orbitals shifted by 8300.82825
rdiag: n=716, sequential Div&Con
Delta Eig. = **************** eV
current damping : 48.850
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
12 877004783.57657 -1613.1501465 877005796.94 0.639D+12 0.942D-15
MJ