! PBE0 D4 DKH2 RIJCOSX DKH-def2-SV(P) def2-tzvp/c damp Opt Freq UNO UCO NormalPrint CPCM(acetonitrile)
%pal nprocs=16 end
%maxcore 3000 
%shark printlevel=1 end
%basis newgto Fe "DKH-def2-TZVP" end
end
%geom
 maxiter 200
end

* xyz 0 4
Fe       0.000000000      0.000000000      0.000000000
P       -0.761022000     -2.135055000     -0.673324000
P       -1.578852000      1.586416000     -0.652734000
P        2.022671000      0.536214000     -1.106930000
Cl       0.086968000     -0.039264000      2.303277000
N       -0.382622000     -0.086760000     -2.902231000
C        0.176573000     -1.355122000     -3.211943000
C        0.902738000     -1.527053000     -4.392453000
H        1.027591000     -0.678781000     -5.064057000
C        1.470636000     -2.758341000     -4.706443000
H        2.044931000     -2.866518000     -5.627395000
C        1.299269000     -3.857173000     -3.861969000
C        0.554016000     -3.672767000     -2.690887000
H        0.423883000     -4.529249000     -2.029609000
C        0.008551000     -2.439105000     -2.325527000
C        1.914256000     -5.193294000     -4.171352000
H        2.251478000     -5.250011000     -5.214196000
H        1.202534000     -6.012880000     -4.001278000
H        2.788420000     -5.385553000     -3.530866000
C       -1.799423000      0.025968000     -2.980297000
C       -2.501913000     -0.695390000     -3.948009000
H       -1.951572000     -1.347145000     -4.625682000
C       -3.888163000     -0.606966000     -4.036431000
H       -4.416402000     -1.194072000     -4.788794000
C       -4.604641000      0.230301000     -3.178236000
C       -3.885332000      0.952871000     -2.217817000
H       -4.446506000      1.585480000     -1.530216000
C       -2.497684000      0.858650000     -2.079193000
C       -6.096934000      0.371314000     -3.284539000
H       -6.369334000      1.241918000     -3.900878000
H       -6.559192000      0.514397000     -2.298733000
H       -6.553890000     -0.512754000     -3.747695000
C        0.347306000      1.064614000     -3.311948000
C       -0.130849000      1.831291000     -4.380143000
H       -1.028009000      1.502265000     -4.902587000
C        0.490663000      3.019469000     -4.745137000
H        0.086581000      3.608272000     -5.569583000
C        1.618799000      3.467086000     -4.052051000
C        2.103070000      2.673668000     -3.007633000
H        2.969901000      3.039144000     -2.464692000
C        1.501260000      1.472498000     -2.612744000
C        2.301639000      4.752607000     -4.425581000
H        2.964780000      5.102554000     -3.624293000
H        1.574589000      5.549229000     -4.634317000
H        2.915670000      4.628439000     -5.330689000
C       -0.083375000     -3.541788000      0.365278000
H       -0.337757000     -4.498211000     -0.119556000
C        1.432698000     -3.394471000      0.465348000
H        1.671757000     -2.473347000      1.014850000
H        1.931812000     -3.353275000     -0.510129000
H        1.856886000     -4.241038000      1.026557000
C       -0.658402000     -3.537515000      1.784892000
H       -0.086412000     -4.246749000      2.402388000
H       -1.706303000     -3.845244000      1.828207000
H       -0.562346000     -2.542978000      2.244325000
C       -2.560739000     -2.600855000     -1.030321000
H       -2.935852000     -1.691845000     -1.518145000
C       -2.732304000     -3.763389000     -2.000886000
H       -2.304841000     -4.695030000     -1.599759000
H       -2.263730000     -3.568304000     -2.972999000
H       -3.803856000     -3.946555000     -2.176792000
C       -3.406872000     -2.826548000      0.221892000
H       -4.468960000     -2.679540000     -0.025478000
H       -3.157789000     -2.142662000      1.040563000
H       -3.304408000     -3.854575000      0.593299000
C       -2.917737000      1.896750000      0.612753000
H       -3.719584000      2.486016000      0.141014000
C       -3.480646000      0.568017000      1.104849000
H       -2.693444000     -0.001354000      1.618028000
H       -3.880058000     -0.045499000      0.287539000
H       -4.296691000      0.745370000      1.822439000
C       -2.355495000      2.691962000      1.791489000
H       -3.113487000      2.750854000      2.587238000
H       -2.090973000      3.720198000      1.518760000
H       -1.469573000      2.193792000      2.211351000
C       -1.162506000      3.301096000     -1.310010000
H       -0.676406000      3.062279000     -2.263698000
C       -2.367997000      4.180297000     -1.617417000
H       -2.895768000      4.491654000     -0.704470000
H       -3.087655000      3.670804000     -2.273218000
H       -2.045305000      5.097759000     -2.133765000
C       -0.124048000      4.011044000     -0.444688000
H        0.393431000      4.784617000     -1.031331000
H        0.630271000      3.307218000     -0.070349000
H       -0.571698000      4.504311000      0.427161000
C        3.130917000      1.759022000     -0.200003000
H        2.550606000      2.691225000     -0.279250000
C        4.540233000      2.031646000     -0.730192000
H        4.959792000      2.903549000     -0.204999000
H        4.589537000      2.239548000     -1.804935000
H        5.213654000      1.189725000     -0.530897000
C        3.194362000      1.394290000      1.284648000
H        3.773325000      0.475086000      1.448359000
H        2.199401000      1.232769000      1.720142000
H        3.695622000      2.200212000      1.842611000
C        3.156976000     -0.801527000     -1.808107000
H        2.431462000     -1.570474000     -2.104416000
C        3.960058000     -0.430903000     -3.049764000
H        4.758760000      0.289003000     -2.830885000
H        3.327151000     -0.002350000     -3.837038000
H        4.436398000     -1.333645000     -3.462956000
C        4.040698000     -1.415562000     -0.723229000
H        4.443173000     -2.377889000     -1.073924000
H        3.490114000     -1.608271000      0.204597000
H        4.898877000     -0.778075000     -0.477745000
*