memory 1500 mb
basis mybas {
assign 6-31+G**
assign Fe lanl2dz
}

set {
basis def2-svp
reference uhf
maxiter 200
print_trajectory_xyz_file True
writer_file_label Psi4Test
DFT_SPHERICAL_POINTS 590
DFT_RADIAL_POINTS 70
DFT_PRUNING_SCHEME TREUTLER
}

set_num_threads(3)

with open("TACHCr_2xC4.xyz") as f:
	xyz=f.read()
mol1=Molecule.from_string(xyz)
mol1.set_molecular_charge(1)
mol1.set_multiplicity(4)
activate(mol1)
optimize('b3lyp-d3',dertype=1)