%nproc=12
%Mem=20000MB
%Chk=IE17_M_TS1_2_S_less2
#p SCRF=(PCM,Solvent=dichloromethane) BP86/genecp opt EmpiricalDispersion=GD3 freq=noraman nosymm 
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 Au                 5.71171199    9.98658663   22.55478460
 Fe                 8.62901206   11.26837313   25.01052111
 P                  5.46411302    9.92916365   24.84378548
 N                  2.51453543   13.43337781   24.17277122
 C                  6.68131646   11.03756286   25.58222623
 C                  7.57222408   10.67116214   26.66473241
 H                  7.62524425    9.68957745   27.13670625
 C                  8.37443159   11.81711153   26.97358214
 H                  9.17436201   11.85510338   27.71501680
 C                  7.99572820   12.88239177   26.08643466
 H                  8.46340262   13.86677518   26.04836819
 C                  6.95933593   12.41523730   25.19798361
 C                  6.26863643   13.21532662   24.10272732
 H                  6.35688093   12.62767959   23.16793714
 C                  6.98171380   14.56592002   23.86953969
 H                  6.52445112   15.10221071   23.02106195
 H                  8.05341149   14.41030919   23.65043135
 H                  6.89343954   15.21634754   24.75721254
 C                  4.79147807   13.39531291   24.38830674
 C                  4.21564242   13.79310519   25.64793873
 C                  4.74829380   14.10543410   26.92148716
 H                  5.82939438   14.08555843   27.08960339
 C                  3.87288356   14.43364513   27.96250752
 H                  4.27737273   14.67515881   28.95169084
 C                  2.46938777   14.46569991   27.75942655
 H                  1.80908673   14.72703482   28.59353203
 C                  1.91084968   14.15528886   26.51360613
 H                  0.82633764   14.15023042   26.36665645
 C                  2.79396478   13.81028950   25.47560790
 C                  1.17031194   13.45220450   23.60776600
 H                  1.22751408   13.52292701   22.51236810
 H                  0.62629378   14.33220381   23.98919313
 H                  0.61302176   12.53860893   23.88378535
 C                  3.72227416   13.17859748   23.50406531
 C                  3.74982914   12.71012839   22.10934385
 C                  2.87523120   11.68557866   21.67943487
 H                  2.17618628   11.25113839   22.39264069
 C                  2.91750178   11.22459355   20.35002072
 C                  3.85366192   11.76569629   19.43733971
 C                  4.76226017   12.75608187   19.88553279
 C                  4.68668192   13.24971094   21.20060519
 H                  5.34413170   14.05438567   21.52938872
 C                  9.27701200   11.54930279   23.09010299
 H                  8.75996488   12.14925402   22.33936755
 C                 10.24533050   12.04176120   24.03542265
 H                 10.57318227   13.07812120   24.13442599
 C                 10.64434582   10.94227367   24.87705357
 H                 11.32954018   11.00181177   25.72428494
 C                  9.92752046    9.76961982   24.44842325
 H                  9.98588961    8.77912765   24.90210902
 C                  9.09322134   10.14416349   23.33735739
 H                  8.42070054    9.48387012   22.78674197
 C                  5.88520400    8.27463934   25.52498705
 C                  7.04032082    7.61707074   25.04602552
 H                  7.65980904    8.09208409   24.28320331
 C                  7.36782409    6.33916032   25.51906769
 H                  8.26060034    5.83368025   25.13679557
 C                  6.53947759    5.70306767   26.46138647
 H                  6.78816559    4.69856657   26.81951440
 C                  5.38812004    6.35264967   26.93518961
 H                  4.73829979    5.85936992   27.66557468
 C                  5.05862166    7.63808246   26.47323730
 H                  4.15916025    8.13731306   26.84720229
 C                  3.81667395   10.31357713   25.52100490
 C                  3.67244154   10.81917108   26.82974875
 H                  4.55669879   11.08497196   27.41757155
 C                  2.38778168   10.99345337   27.36547380
 H                  2.27512255   11.40886934   28.37082436
 C                  1.25292113   10.67554777   26.59984970
 H                  0.25262211   10.82665309   27.01896863
 C                  1.39727380   10.17374957   25.29420338
 H                  0.51452668    9.92580345   24.69498568
 C                  2.67948124    9.99116419   24.75527448
 H                  2.80766870    9.58483490   23.74705636
 O                  2.13104692   10.21295943   19.86125644
 O                  3.96256593   11.20351689   18.18255513
 O                  5.71882640   13.12500403   18.97810380
 C                  1.22156764    9.59169010   20.78292369
 H                  0.49163919   10.31842463   21.18661246
 H                  0.69468915    8.82101713   20.20286673
 H                  1.76492447    9.10348110   21.61418675
 C                  3.58873390   12.07872421   17.09275591
 H                  4.25042106   12.96104601   17.04777287
 H                  3.70089526   11.48117511   16.17527626
 H                  2.53650364   12.40162147   17.20005903
 C                  6.73245083   14.04007130   19.42431711
 H                  7.44063932   14.12429071   18.58875322
 H                  6.30571417   15.03263440   19.66150642
 H                  7.26451924   13.64683410   20.31274244
 C                  6.71264986    7.22469070   18.29353467
 H                  7.04556448    6.17410128   18.25622744
 H                  6.23797672    7.46461195   17.32542046
 C                  7.82285043    8.18348181   18.62252305
 H                  8.39128770    7.94607606   19.53078947
 C                  8.01890637    9.35024213   17.96212458
 H                  7.40853846    9.54763004   17.06811317
 C                  8.88918425   10.45538313   18.38437928
 C                  9.64326449   10.42713536   19.58704388
 C                  8.90385884   11.64709366   17.61908792
 C                 10.37163731   11.54895175   20.00567538
 H                  9.64952937    9.52787912   20.21238205
 C                  9.64097916   12.76595316   18.03328790
 H                  8.31993440   11.69300973   16.69225331
 C                 10.37339715   12.72496006   19.23239700
 H                 10.93549774   11.50395631   20.94357918
 H                  9.63857267   13.67434653   17.42083715
 H                 10.94287302   13.60040644   19.56216011
 C                  5.07589157    8.64574916   19.52851465
 H                  4.81607891    9.05696664   18.53541977
 H                  4.12080047    8.58966674   20.07736580
 C                  5.96638300    9.62236800   20.17698700
 C                  6.71938383   10.46973470   20.70680114
 H                  7.53916138   11.17713562   20.69346053
 S                  5.92688468    6.36140838   20.74349658
 O                  6.86518646    7.03973564   21.68835043
 O                  6.28889527    5.00766529   20.24981125
 C                  4.29042084    6.36396669   21.48394952
 C                  3.15097870    6.09063493   20.70528144
 H                  3.24502958    5.89639096   19.63280503
 C                  1.89604451    6.11684495   21.32547520
 H                  0.99858191    5.93361821   20.72425649
 C                  1.76266289    6.39340956   22.70618387
 C                  2.93088111    6.62109305   23.46198462
 H                  2.85568042    6.82807438   24.53486665
 C                  4.19603271    6.61245110   22.85898141
 H                  5.09948017    6.80134847   23.44111145
 C                  0.39832857    6.43902763   23.35440907
 H                  0.42216356    7.00148076   24.30302312
 H                  0.03698015    5.41792317   23.57996556
 H                 -0.34708389    6.90689966   22.68781173
 N                  5.61581350    7.28854017   19.31856291

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

Au Fe 0
SDD



