mrsf(nstate=3)/bhhlyp/6-31g* namd(S1,scheme=custom,tdc=npi,rescale=isotropic,thrshe=0.367493,frustrated=reflect,soc=true,soc_basis=mch) md(nstep=300,dt=0.5,temperature=300,seed=3)
geom="""
C      0.000000     0.000000    -0.526342
O      0.000000     0.000000     0.676110
H      0.000000     0.937620    -1.119884
H      0.000000    -0.937620    -1.119884
"""