%nprocshared=24
%mem=41GB
#p b3lyp opt freq genecp empiricaldispersion=gd3 nosymm scf=(maxcyc=512,xqc) int(grid=fine)

Opt freq

0 3
 N                 -1.74963300    1.35442400   -0.35933800
 N                  1.08046800    1.48487800   -0.15132600
 N                  1.23613700   -1.39119400   -0.22481800
 N                 -1.59915500   -1.52612100   -0.26000900
 C                 -3.08070700    1.07139500   -0.59123800
 C                 -3.78097800    2.25084400   -0.96252200
 C                 -2.86379200    3.29117400   -0.92453400
 C                 -1.61806100    2.72935300   -0.53082000
 C                 -0.42384500    3.45929000   -0.29873200
 C                  0.80948700    2.85361600   -0.05823400
 C                  2.00801900    3.55705500    0.31925800
 C                  3.01191300    2.63469900    0.40785400
 C                  2.44239400    1.35477800    0.07036500
 C                  3.15783000    0.16040800    0.01311600
 C                  2.59143400   -1.11634700   -0.25075800
 C                  3.33335600   -2.31476200   -0.43448200
 C                  2.41928500   -3.35601500   -0.47163300
 C                  1.12617000   -2.77736000   -0.34172700
 C                 -0.08850800   -3.49741400   -0.23624400
 C                 -1.34272200   -2.89390000   -0.15082700
 C                 -2.58426600   -3.61052200   -0.01067100
 C                 -3.59122800   -2.68834800   -0.03368700
 C                 -2.97814600   -1.39954300   -0.24046300
 C                 -3.68065900   -0.20369200   -0.38513400
 H                 -4.82459600    2.29648200   -1.24876900
 H                 -3.03295400    4.33025400   -1.16946100
 H                  2.07579500    4.62128600    0.49442600
 H                  4.05129700    2.81303800    0.65150300
 H                  4.40935900   -2.37588400   -0.54179700
 H                  2.62998200   -4.40978900   -0.58472100
 H                 -2.67597200   -4.68383700    0.07555000
 H                 -4.65565600   -2.87255000    0.03094200
 Fe                -0.24864200   -0.02029900   -0.35625700
 C                 -5.14465700   -0.20816100   -0.18043300
 C                 -5.80800100    0.36958700    0.93047800
 C                 -5.97324000   -0.75215800   -1.18508100
 C                 -7.19977900    0.54126700    0.92896300
 C                 -7.35777500   -0.64678500   -1.16065200
 H                 -5.47026400   -1.22198000   -2.02412800
 C                 -7.97544200    0.04019500   -0.11181400
 H                 -7.70816500    1.06953100    1.72726700
 H                 -7.95020700   -1.05572800   -1.97418400
 H                 -9.05122200    0.18599400   -0.09567600
 C                  4.58962600    0.17591800    0.38699200
 C                  5.52051000    0.70054400   -0.53436400
 C                  5.12672200   -0.36613600    1.57831700
 C                  6.89470200    0.61240900   -0.35212600
 H                  5.11015600    1.14355700   -1.43602100
 C                  6.51166700   -0.51884100    1.73924100
 C                  7.39549500   -0.03664300    0.77903600
 H                  7.57128800    1.00720300   -1.10461100
 H                  6.93009700   -1.01910300    2.60513100
 H                  8.46383700   -0.16764100    0.92155000
 C                 -0.50036400    4.94474200   -0.30735300
 C                  0.30990700    5.70443500   -1.16773400
 C                 -1.38435000    5.63742700    0.53922500
 C                  0.25697500    7.10176900   -1.18784500
 H                  0.99322200    5.18340700   -1.83276100
 C                 -1.44750500    7.03032300    0.52819600
 H                 -2.02312300    5.06529100    1.20574300
 C                 -0.62789800    7.76602400   -0.32887100
 H                 -2.13377300    7.54671900    1.19533000
 H                 -0.67092700    8.85262700   -0.33383400
 C                 -0.00727400   -4.98581900   -0.18951900
 C                 -0.36811700   -5.69726500    0.96635800
 C                  0.44330000   -5.71749300   -1.29894100
 C                 -0.28812300   -7.09025500    1.00581200
 H                 -0.72004200   -5.14276500    1.83187000
 C                  0.53639200   -7.11270000   -1.26982300
 H                  0.72907300   -5.17740200   -2.19777000
 C                  0.16721300   -7.79929800   -0.10527300
 H                 -0.57567600   -7.62433600    1.90837200
 H                  0.24140700   -8.88380200   -0.07358000
 C                 -5.85107900    0.46521100    3.41303400
 H                 -6.81858200    0.95843800    3.43372900
 H                 -5.98192000   -0.61712500    3.39987800
 H                 -5.28052200    0.77133000    4.29067700
 C                 -4.94420800    2.37113200    2.13855900
 H                 -4.37683700    2.63904600    1.24351200
 H                 -5.94607100    2.80025300    2.09248600
 H                 -4.42921800    2.70051700    3.04435800
 C                 -3.67837200    0.27346400    2.38863000
 H                 -3.72808200   -0.80499300    2.24877200
 H                 -2.97276200    0.70854600    1.68651300
 H                 -3.39303900    0.52264000    3.41283300
 C                  2.83276300   -0.31018700    2.77422900
 H                  2.84855600    0.76695100    2.61646700
 H                  2.24268300   -0.79080700    1.99955800
 H                  2.43343500   -0.55552100    3.76055800
 C                  4.87737600   -0.34184700    4.04684900
 H                  5.85925500   -0.78022800    4.20144900
 H                  4.95642900    0.74428600    3.99210600
 H                  4.22389100   -0.63652600    4.86889300
 C                  4.20627900   -2.34876800    2.77342000
 H                  3.74276300   -2.67743200    1.83978600
 H                  5.22283800   -2.73570200    2.85102100
 H                  3.61300600   -2.66213600    3.63586800
 N                 -5.07145500    0.86324000    2.17937600
 N                  4.26538000   -0.83640200    2.75457600
 C                  1.05331600   -7.86465300   -2.46900500
 H                  0.54656400   -8.82800200   -2.57848800
 H                  0.91054000   -7.28381200   -3.38401700
 S                  2.87534600   -8.18108400   -2.24643800
 H                  3.07387100   -8.82364900   -3.42064200
 C                  1.15861400    7.88167100   -2.10957200
 H                  1.44921700    7.27729800   -2.97295500
 H                  0.66595200    8.79163900   -2.46438300
 S                  2.70023100    8.37116800   -1.18525800
 H                  3.30727000    9.01138100   -2.21144400
 C                  0.14200300    0.03905400   -2.54700100
 O                  0.93253300    0.05420000   -3.37543300

-C -H -N -S -O 0
6-31G(d)
****
Fe 0
LanL2DZ
****

Fe
LanL2DZ



