%nproc=20
%Mem=40000MB
%Chk=IE13_TSInt1b-2b_2Br_more3
#p SCRF=(PCM,Solvent=dichloroethane) BP86/genecp temperature=273.15 opt EmpiricalDispersion=GD3 freq=noraman nosymm 
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 P                  7.96626561   12.68028434    8.28932818
 Fe                 8.52403294   17.08011413   11.14615908
 Au                 8.39418636   14.63169695    7.06679701
 C                  7.76847078   11.59776966   10.85302099
 H                  7.29895166   10.75512161   10.34169790
 C                  8.07856413   11.46133506   12.21096154
 H                  7.82692267   10.53472049   12.73624120
 C                  8.73586096   12.50999120   12.87513061
 H                  9.02537069   12.40777307   13.92624406
 C                  8.98817407   13.70522232   12.19462018
 H                  9.45161084   14.54855764   12.71500991
 C                  8.81366788   15.23383389   10.24981694
 C                  9.78343046   17.24442881    9.58178786
 H                 10.52414090   18.03599250    9.47064549
 C                 10.02792860   16.01253318   10.27132134
 H                 10.96615990   15.71507301   10.74107991
 C                  7.92655985   16.80510552   13.10085546
 H                  7.73265901   15.83964381   13.57011947
 C                  7.81870580   16.01187074    9.54891622
 H                  6.78434104   15.70004227    9.43774926
 C                  8.40426016   17.26880815    9.10877847
 C                  9.00755478   18.70296648   12.29305959
 H                  9.78575409   19.42331491   12.03514159
 C                  9.19395019   17.48505251   13.04145109
 H                 10.13948055   17.12321524   13.44956065
 C                  7.62635794   18.77040316   11.89255513
 H                  7.18152576   19.54755777   11.26769306
 C                  8.67858621   19.40421849    7.86777923
 H                  9.70046980   19.43728157    8.25402529
 C                  7.82707435   18.33858439    8.25761652
 C                  6.95969454   17.59820871   12.39530130
 H                  5.90888958   17.34484807   12.27166364
 C                  6.10743853   19.36073532    6.83056558
 H                  5.08942313   19.33446847    6.42575671
 C                  6.96978944   20.40095353    6.46284228
 H                  6.63083104   21.17507083    5.76741431
 C                  6.50263678   18.33497098    7.72013057
 C                  4.98781287   17.19866739    9.37933820
 H                  5.46750022   17.77966562   10.17033914
 C                  5.44670060   17.33589420    8.05650289
 C                  3.95264653   16.30109722    9.68559996
 C                  3.76650076   15.70797199    7.35370611
 C                  3.31900936   15.56473976    8.67590838
 H                  2.51548202   14.86577065    8.91884006
 C                  8.26839171   20.42095265    6.99685635
 H                  8.96640171   21.22465932    6.73770061
 C                  4.82514532   16.57468484    7.04320829
 H                  5.17888770   16.65439158    6.01190948
 C                  3.60925875   16.05357326   11.13274184
 C                  3.07175725   14.93257075    6.26072454
 F                  4.56500006   15.25723221   11.71853950
 F                  3.57790105   17.21363970   11.85537583
 F                  2.41400207   15.43119630   11.29428338
 F                  1.94183118   15.56432247    5.83259760
 F                  3.87302829   14.75778966    5.17216182
 F                  2.69200690   13.68884036    6.69115377
 C                  9.37763782   11.46250376    7.82587085
 C                  9.39185433   11.31252470    6.28808749
 H                  9.46939841   12.29060706    5.77867058
 H                 10.27197313   10.71009392    5.99671805
 H                  8.49459948   10.79013224    5.91440453
 C                 10.67880237   12.14961955    8.30725635
 H                 10.82119045   13.14713624    7.85891979
 H                 10.69793443   12.26354462    9.40530815
 H                 11.54327410   11.52569668    8.01271418
 C                  9.30347352   10.06965173    8.48727241
 H                 10.18009794    9.48911625    8.14491491
 H                  9.36050672   10.13099004    9.58567692
 H                  8.40327920    9.50229702    8.20732172
 C                  6.19838306   12.10409381    7.81207188
 C                  5.90690000   12.57963520    6.36851515
 H                  4.90672634   12.22187689    6.06536771
 H                  5.89251630   13.68087601    6.29798409
 H                  6.63870144   12.19583507    5.63871248
 C                  5.95630903   10.58216195    7.88543721
 H                  4.88506942   10.39838600    7.68000420
 H                  6.53393123   10.03299101    7.12343571
 H                  6.17386152   10.15011534    8.87489170
 C                  5.25385921   12.84820098    8.78012259
 H                  4.21338655   12.72120496    8.43281994
 H                  5.32924890   12.47490766    9.81415453
 H                  5.46491314   13.93087358    8.78733406
 C                  8.06632581   12.78218763   10.13330100
 C                  8.62005536   13.89056115   10.84113255
 C                  8.39319806   16.11981220    5.46638192
 C                  7.33081087   16.21809634    4.49166378
 C                  6.82414409   15.06958031    3.84916531
 C                  6.81033453   17.49785305    4.20219515
 C                  5.79604976   15.22461579    2.91008840
 H                  7.23345833   14.08597789    4.08984945
 C                  5.77156610   17.60413137    3.27064398
 H                  7.21206551   18.37507674    4.71295101
 C                  5.24325508   16.48153300    2.61033789
 H                  4.43122302   16.58165632    1.88804185
 C                  9.50147600   16.43388200    5.96478300
 C                 10.77955464   16.78003538    6.56691322
 H                 10.85463911   17.88423929    6.60427823
 H                 10.78743779   16.42519711    7.61419879
 C                 12.02417121   16.17374631    5.84675060
 C                 12.40506939   17.01155085    4.59156116
 H                 12.87026715   17.95734535    4.92982710
 H                 13.18992848   16.44453419    4.05652841
 C                 13.19134210   16.22911627    6.86602324
 H                 13.35995114   17.28319788    7.16045188
 H                 14.11229897   15.85259515    6.38394050
 C                 11.72109913   14.71415589    5.46239636
 H                 10.91024642   14.67343948    4.70216739
 H                 11.35064919   14.16410068    6.35492616
 O                 12.90254481   14.10209947    4.95696689
 O                 12.88698053   15.49252539    8.05604699
 C                 12.66466414   12.74930766    4.57048379
 H                 13.61104943   12.35850160    4.16450607
 H                 12.35488483   12.12677723    5.43689495
 H                 11.87522230   12.68115547    3.79193590
 C                 13.60018982   14.25615840    8.17873656
 H                 13.20376272   13.75372125    9.07514982
 H                 13.45478627   13.60374252    7.29709334
 H                 14.68763260   14.43170563    8.31068218
 C                 11.25931923   17.28967274    3.65109313
 H                 10.94140820   16.44453408    3.02378531
 C                 10.61542203   18.47013456    3.47121406
 C                 10.89778990   19.73445716    4.25186073
 H                 11.77468561   19.65717431    4.91614807
 H                 11.06129559   20.58782144    3.56595326
 H                 10.02198901   19.99482699    4.87848451
 C                  9.54619237   18.61913899    2.40917004
 H                  9.89689110   19.31495946    1.62040185
 H                  9.28973057   17.65834560    1.93158799
 H                  8.61839271   19.05848717    2.81888433
 Br                 5.10721523   13.66062873    2.02309629
 Br                 5.05036464   19.35198655    2.90228702

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


