%nproc=12
%Mem=20000MB
%Chk=IE13_TSInt1a-2a_S1S8
#p SCRF=(PCM,Solvent=dichloroethane) BP86/genecp temperature=273.15 opt=(ts, noeigentest, calcfc) EmpiricalDispersion=GD3 freq=noraman nosymm 
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 P                  7.75642600   12.87587600    8.32679300
 Fe                 8.28112000   17.14147200   11.31936900
 Au                 8.01435100   14.89714000    7.16184700
 C                  7.80768500   11.63596200   10.84100800
 H                  7.38515900   10.78321400   10.30640200
 C                  8.17397600   11.46407300   12.18077100
 H                  8.00816300   10.49945400   12.67107100
 C                  8.77304400   12.52942400   12.87291400
 H                  9.09603200   12.40653000   13.91207100
 C                  8.92660300   13.76371900   12.23508100
 H                  9.34720900   14.61636300   12.77730500
 C                  8.63563500   15.34594000   10.35316000
 C                  9.52995300   17.41043400    9.74816800
 H                 10.26179800   18.20628300    9.61675000
 C                  9.82240700   16.16270300   10.38610500
 H                 10.77878400   15.87445600   10.82455800
 C                  7.59144000   16.75482800   13.21664100
 H                  7.40035700   15.75748800   13.61635400
 C                  7.60542800   16.11397500    9.69445900
 H                  6.57680700   15.77651400    9.61089600
 C                  8.13965600   17.41232600    9.30604300
 C                  8.66973000   18.71489900   12.56571700
 H                  9.44182800   19.46592100   12.38928400
 C                  8.84377200   17.46540100   13.26391200
 H                  9.77174200   17.10608000   13.71274600
 C                  7.31163500   18.77199400   12.09020400
 H                  6.88784300   19.56229800   11.46700100
 C                  8.20851000   19.77458700    8.55009700
 H                  9.04227600   19.91408400    9.24529900
 C                  7.52377400   18.53367300    8.55230100
 C                  6.64548800   17.56038200   12.49225100
 H                  5.61369200   17.28585600   12.27547800
 C                  6.03616400   19.48512400    6.84668600
 H                  5.14914900   19.37904400    6.21279900
 C                  6.79460000   20.66104000    6.79127200
 H                  6.52520900   21.45773700    6.09047300
 C                  6.35203900   18.43480200    7.73768200
 C                  4.79973600   17.14279600    9.18478800
 H                  5.22057600   17.69017800   10.03320600
 C                  5.32591600   17.36811500    7.89638700
 C                  3.77359500   16.21188500    9.39018500
 C                  3.69916100   15.77253400    7.01887300
 C                  3.20138000   15.53081900    8.30752500
 H                  2.39922400   14.80838500    8.46821500
 C                  7.86257600   20.82137300    7.68894400
 H                  8.43320600   21.75576300    7.71380300
 C                  4.75969500   16.67210000    6.80695200
 H                  5.15334100   16.82704700    5.79825000
 C                  3.39911800   15.85867300   10.80588900
 C                  3.04436100   15.08328900    5.84502500
 F                  4.37681100   15.06831300   11.36779500
 F                  3.29763800   16.96486900   11.60251600
 F                  2.23102900   15.17422900   10.89293300
 F                  2.09654700   15.87512900    5.26460800
 F                  3.94421300   14.76445700    4.86971000
 F                  2.42581800   13.92260800    6.21618000
 C                  9.20308300   11.79893500    7.66782900
 C                  9.02131000   11.61482100    6.14352800
 H                  8.87577600   12.58117200    5.62597700
 H                  9.93276500   11.14173400    5.73235800
 H                  8.16954900   10.95607400    5.90204300
 C                 10.48766700   12.62237600    7.94218200
 H                 10.49789800   13.57137500    7.37634600
 H                 10.60063000   12.85877200    9.01560300
 H                 11.36643600   12.02810700    7.62860600
 C                  9.35407500   10.42117100    8.34717900
 H                 10.19182700    9.88767200    7.86032600
 H                  9.59971400   10.51485600    9.41761700
 H                  8.45816400    9.78957700    8.24398500
 C                  6.01612800   12.16241000    7.95617400
 C                  5.59939800   12.65783300    6.55071500
 H                  4.57309000   12.30895100    6.33714700
 H                  5.59582400   13.75895200    6.49338400
 H                  6.26271000   12.27870800    5.75529700
 C                  5.89130500   10.62531100    7.98994800
 H                  4.84109400   10.36034400    7.76517300
 H                  6.52227700   10.13967300    7.22771400
 H                  6.12653500   10.18896300    8.97377600
 C                  5.08214700   12.80129600    9.00722100
 H                  4.03179400   12.59619500    8.72894500
 H                  5.25606600   12.40648600   10.02149500
 H                  5.20623200   13.89631700    9.03986400
 C                  7.99604800   12.86662000   10.16358100
 C                  8.51018800   13.97561800   10.89885500
 C                  8.51285100   16.23795000    5.59837300
 C                  7.51713300   16.59527000    4.58125700
 C                  7.35404000   17.95679400    4.23514700
 C                  6.70998600   15.62148900    3.95282200
 C                  6.42198700   18.32996600    3.25528900
 H                  7.93870600   18.71791100    4.76064900
 C                  5.79873100   15.99821200    2.95769100
 H                  6.81439800   14.57138500    4.24651700
 C                  5.64956900   17.35185400    2.60565000
 H                  6.29825800   19.38886200    3.00380500
 H                  5.18520000   15.23413800    2.47028500
 H                  4.92501300   17.64298600    1.83785800
 C                  9.79769800   16.43474600    5.67955400
 C                 10.98032200   16.52851500    6.56227500
 H                 10.63295900   16.46979100    7.60975500
 H                 11.67951700   15.68710800    6.39120300
 C                 11.71993100   17.86955200    6.31448600
 C                 12.05062300   17.90610100    4.79727400
 H                 12.29265500   18.94441100    4.51103400
 H                 12.94623800   17.29220400    4.59668600
 C                 10.78978600   19.05389300    6.66596800
 H                 10.47902400   18.96984500    7.71745200
 H                  9.86778200   19.00668900    6.05734400
 C                 13.00034900   17.92921800    7.15297600
 H                 13.55746100   18.86125600    6.91431500
 H                 13.66086300   17.06836500    6.90423500
 O                 12.63663000   17.89382100    8.53524400
 O                 11.42244900   20.31034900    6.41083300
 C                 13.77542400   17.96377400    9.39341500
 H                 13.39863500   17.91843000   10.42763400
 H                 14.47004900   17.11522600    9.21957500
 H                 14.33507300   18.91220900    9.24959100
 C                 11.77016000   21.02359500    7.60158600
 H                 12.33620700   21.91443800    7.28419800
 H                 10.86637300   21.35274900    8.15538800
 H                 12.39456000   20.41432300    8.28416400
 C                 10.86808400   17.41375800    3.99265300
 H                 10.11531000   18.16033800    3.70829600
 C                 10.78707600   16.18192100    3.36378800
 C                 11.76455700   15.05714300    3.57526900
 H                 12.62558100   15.31908600    4.20747500
 H                 11.23862800   14.20205300    4.04197700
 H                 12.14108000   14.69731300    2.60013300
 C                  9.69457300   15.88852600    2.37328000
 H                  9.15390600   14.96329500    2.63993900
 H                  8.96791100   16.70900700    2.28024800
 H                 10.15980200   15.70908400    1.38393100

C H P O F 0
6-31G*
****
Au Fe 0
SDD 
****

Au Fe 0
SDD

