import psi4

psi4.set_output_file('SixM_SN_3_output.dat', True)

#! Sample m062x/6-31G** SixM_SN_3 Geom Opt

psi4.set_memory('50 GB')

SixM_SN_3 = psi4.geometry("""
6       -1.424235000     -2.027927000     -0.690357000
6       -0.466164000     -1.016990000     -0.490713000
6       -0.875291000      0.338310000     -0.561876000
6       -2.221522000      0.623905000     -0.840286000
6       -3.096382000     -0.489634000     -1.035413000
6        0.888405000     -1.341236000     -0.210376000
6        0.061192000      1.386425000     -0.350442000
6        1.421149000      1.067621000     -0.072932000
6        1.834986000     -0.295980000     -0.004354000
6        2.353589000      2.104247000      0.135564000
6        1.900313000      3.453631000      0.063721000
6        0.591987000      3.755744000     -0.198973000
6       -0.369853000      2.726962000     -0.414298000
6       -1.745651000      2.995083000     -0.685590000
6       -2.643292000      1.982461000     -0.890483000
1       -3.688540000      2.201771000     -1.088666000
1       -2.072323000      4.030239000     -0.724928000
1       -4.147209000     -0.292990000     -1.250631000
1        2.620974000      4.250535000      0.224952000
1        0.268455000      4.791503000     -0.246984000
6       -1.007093000     -3.386952000     -0.608652000
6        0.297714000     -3.702838000     -0.343656000
6        1.282672000     -2.692078000     -0.137085000
1       -1.759033000     -4.152813000     -0.764728000
1        0.604919000     -4.743253000     -0.284980000
6        2.648583000     -2.984922000      0.142918000
6        3.560492000     -1.984483000      0.338961000
6        3.180721000     -0.612133000      0.272595000
1        2.957244000     -4.024911000      0.199694000
1        4.598130000     -2.225286000      0.552104000
6        3.708357000      1.759653000      0.411290000
1        4.426484000      2.558929000      0.570877000
6        4.105599000      0.452905000      0.476854000
1        5.142142000      0.206726000      0.689175000
7       -2.737089000     -1.745529000     -0.960960000
6       -3.349190000     -0.139882000      1.950364000
8       -4.312343000      0.473599000      1.724216000
8       -2.389423000     -0.750236000      2.189553000
""")

set scf_initial_accelerator none

set scf guess_persist true

psi4.optimize('m062x/6-31G**', molecule=SixM_SN_3, maxiter=500)

scf_e, scf_wfn = psi4.frequency('m062x/6-31G**', molecule=SixM_SN_3, return_wfn=True)

fchk_writer = psi4.core.FCHKWriter(scf_wfn)

fchk_writer.write('SixM_SN_3.fchk')