%nproc=20
%Mem=40000MB
%Chk=IE13_TSInt1b-2b_pCl_2
#p SCRF=(PCM,Solvent=dichloroethane) BP86/genecp temperature=273.15 opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm 
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 P                  7.88903800   12.77845800    8.29487000
 Fe                 8.40239200   17.21584600   11.05082000
 Au                 8.25216900   14.72970300    7.05273100
 C                  7.66870600   11.73779700   10.88417400
 H                  7.19620900   10.88552600   10.39051900
 C                  7.98521700   11.63014600   12.24363400
 H                  7.73421800   10.71591900   12.79086500
 C                  8.65033700   12.69045300   12.88116100
 H                  8.94503600   12.61003100   13.93272300
 C                  8.90345900   13.86977500   12.17356600
 H                  9.37334800   14.72249400   12.67273100
 C                  8.71594900   15.35555400   10.19409100
 C                  9.66185600   17.35919900    9.47497700
 H                 10.39831000   18.14840700    9.32645800
 C                  9.92114500   16.14565300   10.19147200
 H                 10.86370500   15.86697900   10.66474900
 C                  7.79906500   16.97156800   13.00656300
 H                  7.62252100   16.01173300   13.49398700
 C                  7.71084500   16.10660700    9.47951700
 H                  6.68090100   15.77933600    9.38118600
 C                  8.28109800   17.36154900    9.01165200
 C                  8.84679300   18.87341900   12.16396900
 H                  9.61118100   19.60487700   11.89596100
 C                  9.05308700   17.67573100   12.93983700
 H                 10.00240900   17.34145100   13.36241000
 C                  7.46737900   18.90237600   11.75128100
 H                  7.01129500   19.65336000   11.10294600
 C                  8.49625100   19.53181500    7.81856200
 H                  9.50610800   19.59928800    8.23156400
 C                  7.67850500   18.42708000    8.17244800
 C                  6.82070500   17.72774800   12.27527400
 H                  5.77652600   17.44734200   12.14580600
 C                  5.94575000   19.41695900    6.73641800
 H                  4.93692200   19.35799700    6.31343200
 C                  6.78165000   20.48491900    6.38885200
 H                  6.43167000   21.25717800    5.69695900
 C                  6.36106000   18.39445700    7.61996900
 C                  4.84365000   17.20930600    9.23783500
 H                  5.28422500   17.80543300   10.03978600
 C                  5.33201800   17.35936900    7.92777600
 C                  3.83713000   16.27304200    9.52106000
 C                  3.72405400   15.67900500    7.18492700
 C                  3.25370000   15.51532200    8.49679600
 H                  2.46987700   14.78858900    8.72157000
 C                  8.06660200   20.54402200    6.95246800
 H                  8.73858400   21.37625900    6.71667700
 C                  4.75915900   16.58173000    6.89989400
 H                  5.13188500   16.67737200    5.87774200
 C                  3.49164500   15.99888600   10.96219800
 C                  3.07580900   14.89729200    6.06821300
 F                  4.46457900   15.21811300   11.54013900
 F                  3.42953000   17.14693200   11.70214700
 F                  2.31146300   15.34551900   11.11018000
 F                  1.93541600   15.50127700    5.62740000
 F                  3.90132500   14.76327000    4.99059800
 F                  2.72364200   13.63741000    6.47212300
 C                  9.37369400   11.63257500    7.89054800
 C                  9.43363400   11.46632700    6.35600300
 H                  9.49748100   12.43902700    5.83710400
 H                 10.33251600   10.87936400    6.09255100
 H                  8.55590700   10.92260100    5.96596300
 C                 10.62186400   12.39145300    8.40680800
 H                 10.67033200   13.43313200    8.04235800
 H                 10.64670500   12.42194000    9.51009000
 H                 11.53060400   11.86714800    8.05725400
 C                  9.34488500   10.24385500    8.56260900
 H                 10.26582300    9.70476100    8.27078300
 H                  9.34356200   10.31855200    9.66212500
 H                  8.48881700    9.62894000    8.24683800
 C                  6.16883100   12.08922800    7.79711000
 C                  5.87894400   12.53596500    6.34231700
 H                  4.89089700   12.14457100    6.04096700
 H                  5.84047900   13.63464500    6.24900000
 H                  6.62848900   12.16062500    5.62526800
 C                  6.01521300   10.55654300    7.87418000
 H                  4.96768000   10.30185100    7.62695800
 H                  6.65970400   10.04142900    7.14256400
 H                  6.22031000   10.14421000    8.87492200
 C                  5.16432500   12.78450900    8.74187700
 H                  4.14094900   12.62154400    8.36020200
 H                  5.22067600   12.40136900    9.77365900
 H                  5.33311800   13.87461300    8.77034200
 C                  7.96711600   12.90478900   10.13827600
 C                  8.52727500   14.02615900   10.81894300
 C                  8.61949600   16.16131000    5.52366500
 C                  7.57001800   16.19764900    4.50068400
 C                  7.21891200   15.00854500    3.82006900
 C                  6.84360300   17.38110800    4.25981200
 H                  7.75013800   14.07888600    4.03952400
 H                  7.07856200   18.28385600    4.82215300
 C                  5.42681900   16.20259600    2.63607100
 C                  9.79668800   16.69313400    5.68909900
 C                 11.03120200   16.59038200    6.49902900
 H                 11.38112500   17.58361300    6.83280800
 H                 10.81278400   16.01341600    7.41319300
 C                 12.12587200   15.90336500    5.65039900
 C                 12.26972000   16.75821200    4.35244700
 H                 12.98509300   17.58056000    4.53103000
 H                 12.69318400   16.12682000    3.55372000
 C                 13.44334400   15.87101400    6.45270800
 H                 13.73181300   16.90753400    6.71861300
 H                 14.24799100   15.43568000    5.83133900
 C                 11.69257100   14.47004800    5.29000500
 H                 10.75667500   14.48070000    4.69054400
 H                 11.47868600   13.90358500    6.21891100
 O                 12.74392200   13.85214300    4.54999100
 O                 13.27179300   15.13849000    7.67331700
 C                 12.42692200   12.50268900    4.21527300
 H                 13.25397100   12.11974500    3.59650400
 H                 12.33076600   11.87180500    5.12452100
 H                 11.47776900   12.43462900    3.64145800
 C                 13.94947000   13.87714500    7.69203200
 H                 13.66201700   13.38044800    8.63260700
 H                 13.65795300   13.23806900    6.83595700
 H                 15.05124800   14.00889500    7.67363400
 C                 10.93008700   17.31513700    3.90906600
 H                 10.36552700   16.73434700    3.16784600
 C                 10.49285500   18.61070000    4.15668700
 C                 11.19943600   19.58098500    5.06367100
 H                 12.17833100   19.23697000    5.42746100
 H                 11.33876600   20.54486100    4.54051300
 H                 10.55497500   19.79449200    5.93697200
 C                  9.32058100   19.19555300    3.41829200
 H                  9.71228000   19.94071600    2.69710400
 H                  8.74575000   18.44310600    2.85922900
 H                  8.64700100   19.74676400    4.09857300
 C                  6.16682700   15.03689300    2.89799400
 H                  5.95509300   14.15678744    2.32748290
 C                  5.79113600   17.36313300    3.33640000
 H                  5.28391952   18.27775929    3.11036859
 Cl                 4.08262025   16.19922710    1.49997313

92 116 F
92 118 F

C H P O F 0
6-31G*
****
Au Fe 0
SDD 
****
Cl 0
LANL2DZ
D 1 1.0
0.64 1.0
****

Au Fe 0
SDD
Cl 0
LANL2DZ

-—link1-- 
%nproc=20
%Mem=40000MB
%Chk=IE13_TSInt1b-2b_pCl_2
#p geom=checkpoint guess=read SCRF=(PCM,Solvent=dichloroethane) BP86/genecp temperature=273.15 opt=(ts, noeigentest, calcfc, modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1

92 116 A
92 118 A

C H P O F 0
6-31G*
****
Au Fe 0
SDD 
****
Cl 0
LANL2DZ
D 1 1.0
0.64 1.0
****

Au Fe 0
SDD
Cl 0
LANL2DZ




