%nproc=20
%Mem=40000MB
%Chk=IE13_TSInt1b-2b_pI_4
#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                  7.85775600   12.94451800    8.32489600
 Fe                 8.35086800   17.34777900   11.11777900
 Au                 8.17870100   14.89874100    7.05293400
 C                  7.62154100   11.87867600   10.90651400
 H                  7.15445600   11.02927300   10.40345300
 C                  7.92973100   11.75874400   12.26693200
 H                  7.67530200   10.83933400   12.80389700
 C                  8.59100100   12.81273900   12.91873700
 H                  8.87833000   12.72288500   13.97161200
 C                  8.85045600   13.99720300   12.22247400
 H                  9.31777100   14.84576600   12.73132700
 C                  8.68046800   15.49570000   10.25167800
 C                  9.63380500   17.50359500    9.55892900
 H                 10.37264700   18.29186100    9.41757300
 C                  9.88492700   16.28634500   10.27090700
 H                 10.82177200   16.00388100   10.75324800
 C                  7.70347200   17.07845900   13.05419900
 H                  7.52152900   16.11134700   13.52521600
 C                  7.68378200   16.24894400    9.53003700
 H                  6.65558700   15.91998100    9.41729400
 C                  8.25884700   17.50691800    9.07949900
 C                  8.76054200   18.99542200   12.25785800
 H                  9.52621500   19.73565700   12.01907200
 C                  8.95479700   17.79042100   13.02580000
 H                  9.89514500   17.45720100   13.46885900
 C                  7.39129600   19.02129900   11.81215100
 H                  6.94713100   19.77581600   11.15949700
 C                  8.46553000   19.71245400    7.95126500
 H                  9.44907300   19.80394500    8.42002000
 C                  7.66502500   18.57831200    8.24426500
 C                  6.73880700   17.83689200   12.30657100
 H                  5.70064700   17.55055000   12.14443800
 C                  5.97627700   19.53973600    6.74062100
 H                  4.98178300   19.46821300    6.28562100
 C                  6.79934200   20.63364700    6.44660100
 H                  6.46143200   21.40940500    5.75225300
 C                  6.37390800   18.52097100    7.63691000
 C                  4.81061800   17.34432300    9.21319900
 H                  5.21852100   17.95381700   10.02272500
 C                  5.34546700   17.47761500    7.91920200
 C                  3.79644300   16.40926200    9.47266400
 C                  3.76492700   15.78658700    7.14211600
 C                  3.24772600   15.63887900    8.43798400
 H                  2.45531600   14.91589900    8.64424900
 C                  8.04938800   20.72520000    7.07983500
 H                  8.70645900   21.58082800    6.89070700
 C                  4.81271700   16.68246300    6.88404800
 H                  5.22452900   16.75401300    5.87459900
 C                  3.40269600   16.15056300   10.90403900
 C                  3.15531000   15.00193200    6.00570700
 F                  4.34237300   15.35494000   11.51596900
 F                  3.34003600   17.30377100   11.63577700
 F                  2.20620600   15.52002500   11.01950600
 F                  2.03941800   15.61554300    5.51495200
 F                  4.02118200   14.85387200    4.96217100
 F                  2.77201500   13.74904500    6.40314000
 C                  9.36784800   11.82821400    7.93216900
 C                  9.43775500   11.65350400    6.39920200
 H                  9.46663400   12.62404600    5.87303700
 H                 10.35745100   11.09729400    6.14117500
 H                  8.58064300   11.07598500    6.01179700
 C                 10.59700800   12.61550100    8.45060600
 H                 10.62361800   13.65744900    8.08517400
 H                 10.61724600   12.64881300    9.55395900
 H                 11.51842200   12.11041300    8.10611300
 C                  9.36668300   10.44278900    8.61157900
 H                 10.30149800    9.92301300    8.32849000
 H                  9.35610000   10.52310400    9.71067900
 H                  8.52703400    9.80640900    8.29425300
 C                  6.16246500   12.20570500    7.81816100
 C                  5.88625300   12.63615100    6.35648700
 H                  4.90591600   12.23260100    6.04600400
 H                  5.84186200   13.73322600    6.25349000
 H                  6.65072700   12.26276300    5.65421900
 C                  6.03447600   10.67076900    7.89828700
 H                  4.99655400   10.39769700    7.63050400
 H                  6.70232400   10.16526700    7.18113900
 H                  6.22507300   10.26298600    8.90351000
 C                  5.13180900   12.88714300    8.74538100
 H                  4.11683800   12.71458000    8.34548700
 H                  5.17394600   12.50138400    9.77696400
 H                  5.28880500   13.97895600    8.78113600
 C                  7.92366900   13.05197200   10.17189400
 C                  8.48312400   14.16438300   10.86659500
 C                  8.58269500   16.30447100    5.51207200
 C                  7.62812600   16.23612100    4.39123400
 C                  7.59882800   15.06361900    3.59844800
 C                  6.69870900   17.26437900    4.12322700
 C                  6.68026900   14.94098300    2.54588100
 H                  8.29282100   14.24748600    3.82860900
 C                  5.77312600   17.13027200    3.07685400
 H                  6.70930600   18.16648400    4.74062600
 C                  5.76043100   15.97130900    2.28311100
 H                  6.67530200   14.02996800    1.93740700
 H                  5.05825400   17.93801700    2.88567000
 C                  9.74014400   16.88130800    5.71237200
 C                 10.96130500   16.74993100    6.54755700
 H                 11.31644700   17.72565100    6.92169500
 H                 10.71692000   16.14774500    7.43832700
 C                 12.07315400   16.07035600    5.71009100
 C                 12.24473800   16.91997500    4.40678900
 H                 12.94548200   17.75202300    4.59946300
 H                 12.69467200   16.28454900    3.62669000
 C                 13.38186700   16.04709100    6.52719000
 H                 13.65790800   17.08565700    6.79867000
 H                 14.19688900   15.62121500    5.91261000
 C                 11.65657300   14.63548400    5.33762900
 H                 10.72610400   14.64348500    4.73020000
 H                 11.44027800   14.06029000    6.25948800
 O                 12.72004000   14.03130600    4.60224600
 O                 13.20556900   15.30893300    7.74320100
 C                 12.41836000   12.68150200    4.25645800
 H                 13.24960300   12.31282000    3.63456200
 H                 12.32942800   12.04186000    5.16026500
 H                 11.46994300   12.60747500    3.68204800
 C                 13.89907100   14.05652900    7.76341500
 H                 13.61490600   13.55533200    8.70254800
 H                 13.61841600   13.41464300    6.90560100
 H                 14.99922600   14.20192000    7.74882200
 C                 10.91086900   17.45246000    3.93946700
 H                 10.36388700   16.87471700    3.18300500
 C                 10.38386700   18.68644600    4.30303800
 C                 11.07921700   19.66311300    5.21799900
 H                 12.08152100   19.34913900    5.54247100
 H                 11.17109000   20.63711800    4.70325600
 H                 10.45635900   19.84220500    6.11243500
 C                  9.16158300   19.24909100    3.62743600
 H                  9.48263900   20.09438000    2.98743900
 H                  8.63871400   18.51483900    2.99840900
 H                  8.45790700   19.66356600    4.37022600
 I                  4.36869867   15.77316843    0.72304003

96 120 F
96 122 F

C H P O F 0
6-31G*
****
Au Fe 0
SDD 
****
I 0
LANL2DZ
D 1 1.0
0.289 1.0
****

Au Fe 0
SDD
I 0
LANL2DZ

-—link1-- 
%nproc=20
%Mem=40000MB
%Chk=IE13_TSInt1b-2b_pI_4
#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

96 120 A
96 122 A

C H P O F 0
6-31G*
****
Au Fe 0
SDD 
****
I 0
LANL2DZ
D 1 1.0
0.289 1.0
****

Au Fe 0
SDD
I 0
LANL2DZ




