%nprocshared=12
%mem=22GB
#p b3lyp genecp empiricaldispersion=gd3 nosymm scf=maxcyc=512

Single point

0 3
 N                 -1.71858000    1.27697500   -0.22213700
 N                  1.09548600    1.51889700   -0.34857000
 N                  1.33542900   -1.33348600   -0.40955200
 N                 -1.47025400   -1.57179600   -0.06801500
 C                 -3.04960200    0.92816500   -0.32192500
 C                 -3.82322200    2.02966800   -0.75378000
 C                 -2.95358600    3.11405500   -0.84880400
 C                 -1.66666600    2.64438100   -0.50463300
 C                 -0.48321200    3.43191900   -0.40218900
 C                  0.77828900    2.88545500   -0.25850800
 C                  1.98400900    3.63948700   -0.00462200
 C                  3.02060200    2.76052100    0.01026100
 C                  2.46973800    1.44466100   -0.26293800
 C                  3.22331600    0.28395900   -0.37488100
 C                  2.65992300   -1.00908400   -0.62410300
 C                  3.40315100   -2.16406800   -0.97067500
 C                  2.52191200   -3.24175200   -0.91181400
 C                  1.25583800   -2.72079800   -0.56497600
 C                  0.08770800   -3.48708200   -0.29232200
 C                 -1.14667700   -2.93805400   -0.01214700
 C                 -2.33089800   -3.69691600    0.31481000
 C                 -3.35501700   -2.81556000    0.46258100
 C                 -2.82847300   -1.49682400    0.15939600
 C                 -3.58177800   -0.32797700    0.12046500
 H                 -4.88911600    2.01162900   -0.94182600
 H                 -3.18747700    4.12414000   -1.15628100
 H                  2.02879900    4.70974300    0.14070200
 H                  4.06981500    2.98018700    0.15661200
 H                  4.45317900   -2.17850800   -1.23425200
 H                  2.74628000   -4.28203400   -1.10175900
 H                 -2.37008600   -4.77367100    0.40358600
 H                 -4.38944500   -3.03388500    0.69339200
 Fe                -0.18762500   -0.02733800   -0.24722600
 C                 -5.00297800   -0.32985000    0.52061000
 C                 -5.52744300    0.33231200    1.66870000
 C                 -5.95073600   -0.96775400   -0.30977200
 C                 -6.90780500    0.45882400    1.85974600
 C                 -7.32045100   -0.88665900   -0.09797200
 H                 -5.55818900   -1.49509300   -1.17347500
 C                 -7.80664500   -0.13549400    0.97455200
 H                 -7.32469900    1.00611300    2.69419400
 H                 -8.00779000   -1.37116400   -0.78601200
 H                 -8.87332800   -0.01692300    1.13798700
 C                  4.67119000    0.33170300   -0.09471700
 C                  5.53352500    0.94199300   -1.03382700
 C                  5.30396800   -0.25138000    1.03436000
 C                  6.91695500    0.89027300   -0.93853200
 H                  5.05841100    1.41997400   -1.88461000
 C                  6.69841700   -0.37350200    1.09878300
 C                  7.50812300    0.18878800    0.11662500
 H                  7.53320200    1.35137700   -1.70529700
 H                  7.18456300   -0.90632600    1.90794400
 H                  8.58630900    0.08113600    0.18376700
 C                 -0.63320300    4.91186200   -0.42898800
 C                  0.07970700    5.69440200   -1.35165300
 C                 -1.49448700    5.57261100    0.46509300
 C                 -0.03861700    7.08826600   -1.38122400
 H                  0.73745800    5.19550500   -2.05784300
 C                 -1.62152100    6.96036100    0.44528100
 H                 -2.06296200    4.97933300    1.17490200
 C                 -0.89357500    7.72144500   -0.47124600
 H                 -2.28625200    7.45383900    1.15032200
 H                 -0.98740700    8.80480200   -0.48358500
 C                  0.23141400   -4.97245200   -0.29022100
 C                  0.11464800   -5.71267600    0.89631900
 C                  0.49850700   -5.66549400   -1.48012300
 C                  0.25028200   -7.10244100    0.88829200
 H                 -0.09137200   -5.18569800    1.82384600
 C                  0.64223900   -7.05637400   -1.50067900
 H                  0.59751200   -5.09903200   -2.40226100
 C                  0.51789000   -7.77455800   -0.30332500
 H                  0.15188800   -7.66204900    1.81538500
 H                  0.63443600   -8.85574400   -0.31051400
 C                 -5.36709600    1.22035300    4.01534700
 H                 -5.97048500    2.10541500    3.81598000
 H                 -5.99514800    0.38620300    4.32634600
 H                 -4.64258800    1.44885100    4.79728300
 C                 -3.78318800    2.07053400    2.38577600
 H                 -2.95204700    1.77100100    1.75345500
 H                 -4.42634800    2.75366600    1.83584400
 H                 -3.41725200    2.52620200    3.30886600
 C                 -3.64285600   -0.26357300    3.19176300
 H                 -4.23544700   -1.11456400    3.52905000
 H                 -3.04134400   -0.54259600    2.33017000
 H                 -3.01623000    0.12123500    3.99900600
 C                  3.11040000   -0.24788700    2.39213300
 H                  3.13517700    0.83458300    2.27926500
 H                  2.44970500   -0.68737200    1.65056800
 H                  2.78560300   -0.52709200    3.39687700
 C                  5.23654600   -0.40042800    3.51354500
 H                  6.21505300   -0.86829700    3.57075100
 H                  5.33903000    0.68498300    3.52727400
 H                  4.63448600   -0.73949900    4.35736500
 C                  4.44641000   -2.30460400    2.16209500
 H                  3.93640200   -2.56998600    1.23231600
 H                  5.46168000   -2.70339900    2.16401300
 H                  3.89224600   -2.66685200    3.03142200
 N                 -4.59889700    0.84173900    2.77679700
 N                  4.52720500   -0.79442900    2.23728600
 C                  0.95300500   -7.77005600   -2.79097200
 H                  0.46188300   -8.74692600   -2.82774600
 H                  0.62821600   -7.17835500   -3.65086300
 S                  2.79290900   -8.03202100   -2.91188900
 H                  2.78890600   -8.65213200   -4.11440600
 C                  0.76669500    7.89639300   -2.36551500
 H                  1.00579400    7.30399500   -3.25268400
 H                  0.22357900    8.79396000   -2.67510700
 S                  2.36126400    8.42080500   -1.55822100
 H                  2.87659100    9.07321800   -2.62579000

-C -H -N -S -O 0
6-311+G(d,p)
****
-Fe -Cu 0
LanL2DZ
****

-Fe -Cu
LanL2DZ




