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

Opt freq

0 1
 N                 -1.43908200    1.50916300   -0.07698500
 N                  1.31397100    1.36338800   -0.50660800
 N                  1.09378300   -1.46509700   -0.33155700
 N                 -1.68886300   -1.30956800   -0.31764000
 C                 -2.82192200    1.41165300    0.10872300
 C                 -3.38630400    2.72020300    0.39664600
 C                 -2.37453800    3.61793000    0.30968700
 C                 -1.15929000    2.88897100    0.00744700
 C                  0.05618600    3.48397900   -0.25137000
 C                  1.23340800    2.74953700   -0.56609200
 C                  2.50371000    3.30979800   -0.86831200
 C                  3.38871500    2.24991500   -0.99183000
 C                  2.64026900    1.06984500   -0.73908000
 C                  3.20772900   -0.20588100   -0.45158300
 C                  2.48818100   -1.36533100   -0.28437900
 C                  3.07918900   -2.67357900   -0.05363300
 C                  2.06490200   -3.57198400   -0.02817900
 C                  0.82658800   -2.84697900   -0.23814300
 C                 -0.41410600   -3.43740700   -0.34761500
 C                 -1.61790300   -2.68725900   -0.47409600
 C                 -2.90763300   -3.22725600   -0.72000200
 C                 -3.80095500   -2.16576900   -0.67940500
 C                 -3.03003400   -1.00536400   -0.40909200
 C                 -3.56064000    0.25729200   -0.01291100
 H                 -4.43890300    2.91800300    0.55936100
 H                 -2.44016900    4.69328900    0.40051400
 H                  2.71949700    4.36277600   -0.98276000
 H                  4.44624400    2.29272000   -1.21925300
 H                  4.14201300   -2.87038900    0.01881200
 H                  2.14162700   -4.64312600    0.09634600
 H                 -3.12345600   -4.26649900   -0.92601000
 H                 -4.87336500   -2.19339900   -0.82614900
 Fe                -0.17848500    0.02467800   -0.29841100
 C                 -5.00702800    0.25637300    0.33738400
 C                 -5.53787700   -0.14678600    1.58540900
 C                 -5.93294900    0.60887900   -0.66085000
 C                 -6.92062700   -0.21122600    1.79003600
 C                 -7.30984600    0.55648000   -0.46323000
 H                 -5.52314700    0.91402300   -1.61804700
 C                 -7.80493000    0.13094500    0.76567700
 H                 -7.35201300   -0.52463100    2.72995700
 H                 -7.98843300    0.83295800   -1.26517600
 H                 -8.87388300    0.06606400    0.94513800
 C                  4.67651800   -0.20843500   -0.21054100
 C                  5.52888600   -0.49663900   -1.29090800
 C                  5.29286400    0.12467800    1.01864200
 C                  6.91657000   -0.45780200   -1.18647000
 H                  5.05256500   -0.74513500   -2.23356000
 C                  6.68715900    0.17077400    1.13058600
 C                  7.49707000   -0.11168900    0.02958500
 H                  7.53667800   -0.68650800   -2.04852300
 H                  7.18388500    0.42495400    2.05605900
 H                  8.57623000   -0.06239400    0.13944100
 C                  0.16492400    4.96967600   -0.18585000
 C                  0.46123200    5.71755900   -1.33599600
 C                 -0.01770200    5.66159900    1.02187800
 C                  0.56808400    7.11100800   -1.29745500
 H                  0.61175500    5.19061700   -2.27438700
 C                  0.08071000    7.05355100    1.07303800
 H                 -0.24403100    5.09336100    1.91992100
 C                  0.37651000    7.77913900   -0.07985100
 H                 -0.06790400    7.57324500    2.01667700
 H                  0.46452400    8.86239100   -0.04116800
 C                 -0.52233000   -4.92214700   -0.30749000
 C                 -1.30578400   -5.56581200    0.66659800
 C                  0.15117600   -5.72455700   -1.24142400
 C                 -1.39626600   -6.95618900    0.71110400
 H                 -1.84544800   -4.95707100    1.38590800
 C                  0.07203700   -7.12138000   -1.20546300
 H                  0.74998300   -5.23937300   -2.00748000
 C                 -0.70590400   -7.73699900   -0.21761400
 H                 -2.00242700   -7.43584800    1.47606700
 H                 -0.76923700   -8.82203600   -0.17914500
 C                 -5.36906000   -1.00996000    3.94520900
 H                 -6.13059100   -0.31489300    4.29460300
 H                 -5.81725600   -1.95532600    3.63821100
 H                 -4.65284800   -1.18289500    4.74818200
 C                 -4.02970900    0.89859500    3.24381800
 H                 -3.45141300    1.32637500    2.42690200
 H                 -4.85176100    1.56324400    3.51358000
 H                 -3.39001700    0.70311900    4.10771900
 C                 -3.47308100   -1.38902400    2.48631400
 H                 -3.85737700   -2.22411900    1.90146200
 H                 -2.70134400   -0.88692500    1.91109000
 H                 -3.07815900   -1.71796500    3.44923800
 C                  3.24904700    1.24392400    2.12804400
 H                  3.53581300    2.11824600    1.54413800
 H                  2.45647500    0.71577400    1.60795700
 H                  2.92285200    1.52059300    3.13212600
 C                  5.28690100    0.94203300    3.39955900
 H                  6.09315300    0.27089900    3.68949800
 H                  5.68175900    1.90029500    3.06076800
 H                  4.63047500    1.09219900    4.25623200
 C                  3.98584800   -1.02352200    2.77480700
 H                  3.36352200   -1.46835400    1.99975800
 H                  4.85961600   -1.64964300    2.96147300
 H                  3.41079600   -0.87698300    3.69222600
 N                 -4.61815100   -0.41911800    2.78176400
 N                  4.46591500    0.33031900    2.29458000
 C                  0.83952600   -7.94943800   -2.20317000
 H                  0.31308300   -8.88095800   -2.43027100
 H                  0.99482600   -7.39511600   -3.13261200
 S                  2.50514600   -8.37429000   -1.48457500
 H                  2.97747200   -9.05260200   -2.55599300
 C                  0.90775600    7.88272400   -2.54655600
 H                  0.65305800    7.30713600   -3.44028900
 H                  0.37380100    8.83724300   -2.57648200
 S                  2.73681500    8.23330600   -2.56771700
 H                  2.75999700    8.89598800   -3.74727400

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

Fe
LanL2DZ



