%nproc=20
%Mem=40000MB
%Chk=IE13_TSInt1a-2a_2Br
#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                  7.75054400   12.88846500    8.32626700
 Fe                 8.25152000   17.15784900   11.30757800
 Au                 8.01938700   14.90462200    7.14521900
 C                  7.78612600   11.65375900   10.84597400
 H                  7.36587400   10.79925200   10.31244100
 C                  8.14516700   11.48661500   12.18830900
 H                  7.97620000   10.52389800   12.68131500
 C                  8.74122000   12.55414000   12.87977800
 H                  9.05865300   12.43487000   13.92108200
 C                  8.89873100   13.78596500   12.23822900
 H                  9.31651400   14.64043700   12.77972100
 C                  8.61722200   15.36088200   10.34848800
 C                  9.51186200   17.42530000    9.74589800
 H                 10.24037600   18.22607000    9.62717300
 C                  9.80199200   16.18003000   10.38902400
 H                 10.75477100   15.89565100   10.83775200
 C                  7.55446600   16.77414300   13.20283100
 H                  7.36263200   15.77728600   13.60342400
 C                  7.59135100   16.12491900    9.67874700
 H                  6.56456600   15.78479800    9.58500200
 C                  8.12582600   17.42303800    9.29068500
 C                  8.63387400   18.73376100   12.55226900
 H                  9.40624900   19.48485800   12.37759800
 C                  8.80612800   17.48559900   13.25334000
 H                  9.73289700   17.12758100   13.70571300
 C                  7.27756600   18.78914300   12.07159000
 H                  6.85540000   19.57849700   11.44610400
 C                  8.20131900   19.77608700    8.50723600
 H                  9.04163900   19.91845200    9.19316500
 C                  7.51189300   18.53794600    8.52560800
 C                  6.61078800   17.57784500   12.47356900
 H                  5.57969000   17.30275800   12.25495500
 C                  6.01851700   19.48150200    6.82039000
 H                  5.12826600   19.37282000    6.19153300
 C                  6.78033000   20.65444600    6.75094500
 H                  6.50922300   21.44641100    6.04543300
 C                  6.33698500   18.43559300    7.71584000
 C                  4.78257800   17.15067600    9.16832300
 H                  5.20329100   17.70124300   10.01469300
 C                  5.31054300   17.36955700    7.87962200
 C                  3.75557300   16.22121000    9.37662600
 C                  3.68480700   15.77026500    7.00732200
 C                  3.18460800   15.53565700    8.29635300
 H                  2.38194600   14.81429900    8.45929300
 C                  7.85601700   20.81681200    7.63898400
 H                  8.43417600   21.74679300    7.65078600
 C                  4.74627100   16.66802800    6.79239900
 H                  5.14219900   16.81749600    5.78361300
 C                  3.37871000   15.87349500   10.79295700
 C                  3.03022000   15.07436700    5.83739200
 F                  4.35619900   15.08696400   11.36024400
 F                  3.27343100   16.98293200   11.58473900
 F                  2.21132600   15.18771100   10.88053000
 F                  2.07771500   15.86044100    5.25643900
 F                  3.92835500   14.75486000    4.86129600
 F                  2.41647000   13.91284000    6.21472500
 C                  9.19977700   11.80550900    7.68178800
 C                  9.02566400   11.61456900    6.15754100
 H                  8.88031000   12.57890000    5.63645300
 H                  9.93966500   11.14131800    5.75213600
 H                  8.17586500   10.95360200    5.91518400
 C                 10.48340700   12.62955000    7.95890600
 H                 10.49496500   13.57812000    7.39227000
 H                 10.59287200   12.86708000    9.03243700
 H                 11.36338500   12.03505700    7.64894800
 C                  9.34690600   10.43075500    8.36760300
 H                 10.18741700    9.89518400    7.88768900
 H                  9.58648700   10.52877100    9.43902000
 H                  8.45160700    9.79866600    8.26192500
 C                  6.01223300   12.17248700    7.94854600
 C                  5.60239000   12.66159800    6.53881800
 H                  4.57711700   12.31154500    6.32196400
 H                  5.59934300   13.76233800    6.47562800
 H                  6.26944900   12.27847500    5.74845000
 C                  5.88666600   10.63559000    7.98815100
 H                  4.83777500   10.36964900    7.75819200
 H                  6.52215500   10.14662500    7.23181400
 H                  6.11594300   10.20338700    8.97520600
 C                  5.07225700   12.81560100    8.99161600
 H                  4.02343400   12.60883800    8.70876800
 H                  5.24119900   12.42569600   10.00865300
 H                  5.19554800   13.91083900    9.01960800
 C                  7.97881800   12.88169600   10.16483800
 C                  8.48933400   13.99285000   10.89899300
 C                  8.52672900   16.21161800    5.57093200
 C                  7.51369300   16.56676100    4.56664800
 C                  7.32430000   17.92938000    4.23888500
 C                  6.71178900   15.58919100    3.93703400
 C                  6.37361200   18.30048100    3.27600700
 H                  7.90266400   18.69370300    4.76673800
 C                  5.78416300   15.96340900    2.95616300
 H                  6.83483400   14.53752000    4.21779700
 C                  5.60938300   17.31869600    2.62242800
 H                  4.87102400   17.60770700    1.86707200
 C                  9.81964800   16.43143100    5.58879000
 C                 10.99946700   16.50582400    6.48721100
 H                 10.64361500   16.41348800    7.52914500
 H                 11.70917400   15.67655600    6.30211400
 C                 11.72072700   17.86193800    6.27587000
 C                 12.00164600   17.96286700    4.75102400
 H                 12.20174000   19.01673800    4.49223100
 H                 12.90633300   17.38333500    4.49592700
 C                 10.78685300   19.01863600    6.69936700
 H                 10.53111800   18.89827400    7.76171800
 H                  9.83799500   18.96972300    6.13379200
 C                 13.02524700   17.90920100    7.07627000
 H                 13.56434800   18.85617400    6.85464800
 H                 13.68809300   17.06610000    6.77728300
 O                 12.70367400   17.82107700    8.46639500
 O                 11.38590100   20.29349800    6.45302400
 C                 13.86657200   17.89271100    9.29131400
 H                 13.52358400   17.80905700   10.33487400
 H                 14.57471700   17.06614100    9.07173900
 H                 14.40018400   18.85778400    9.15856200
 C                 11.76291500   20.98315900    7.64833900
 H                 12.31449800   21.88455600    7.33510500
 H                 10.87342700   21.29494100    8.23459000
 H                 12.41020000   20.36351200    8.29966500
 C                 10.80337200   17.46197200    3.97299300
 H                 10.04215500   18.20140500    3.69523100
 C                 10.73122300   16.22714800    3.33349700
 C                 11.74059100   15.12533900    3.50780600
 H                 12.57189100   15.37546800    4.18212900
 H                 11.23417800   14.22066800    3.89305500
 H                 12.16079600   14.85297700    2.52178000
 C                  9.64515500   15.93526200    2.33674500
 H                  9.12879500   14.98862800    2.57201500
 H                  8.90032400   16.74063400    2.26324000
 H                 10.12155300   15.79888400    1.34559200
 Br                 4.72403438   14.62371786    2.10208165
 Br                 6.12178783   20.14900725    2.86657412

95 119 F
95 121 F

C H P O F 0
6-31G*
****
Au Fe 0
SDD 
****
Br 0
LANL2DZ
D 1 1.0
0.428 1.0
****

Au Fe 0
SDD
Br 0
LANL2DZ

-—link1-- 
%nproc=20
%Mem=40000MB
%Chk=IE13_TSInt1a-2a_2Br
#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

95 119 A
95 121 A

C H P O F 0
6-31G*
****
Au Fe 0
SDD 
****
Br 0
LANL2DZ
D 1 1.0
0.428 1.0
****

Au Fe 0
SDD
Br 0
LANL2DZ




