Increase the iteration criteria in the dft directive. In our input you requested only one iteration,
but that's definitely not enough.
dft
iterations 100
xc b3lyp
convergence nolevelshifting
mult 2
cdft 1 10 charge -0.2
cdft 11 11 charge 0.2
end
I got convergence of your system at the 3-21G basis set within 12 iterations. Projecting the MOs
coefficients to your larger basis set (as described above) lead to convergence within further 21
iterations.
Furthermore also increase the "maxiter" in the driver directive to about 50, otherwise the optimization
is stopped after the specified 1 step.
Cheers!
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