%nproc=20
%Mem=40000MB
%Chk=IE17_M_TS1_2_R_2_S1S6
#p SCRF=(PCM,Solvent=dichloromethane) BP86/genecp opt=(ts,noeigentest,calcfc) EmpiricalDispersion=GD3 freq=noraman nosymm 
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 Au                 9.72485100   10.58989400   26.02318600
 Fe                11.61849200   10.53013000   29.68199500
 P                  8.68057700   10.10182200   28.02178200
 N                  6.78909400   14.16710500   27.28841700
 C                  9.61061500   10.72641400   29.43768800
 C                  9.90386700    9.97540000   30.64351800
 H                  9.59648600    8.94895600   30.84561300
 C                 10.69758900   10.81251700   31.49425400
 H                 11.11882500   10.52478000   32.45903800
 C                 10.90620400   12.06646700   30.82379000
 H                 11.51295700   12.89057900   31.20059200
 C                 10.25376700   12.02957300   29.53775400
 C                 10.19344300   13.14388600   28.50566700
 H                 10.55965400   12.72148200   27.54539700
 C                 11.13341100   14.30885300   28.88704200
 H                 11.13559600   15.07946200   28.09854100
 H                 12.16815200   13.94668300   29.02551500
 H                 10.80032800   14.79158100   29.82231900
 C                  8.76381100   13.59713100   28.29136900
 C                  7.78289300   13.85129700   29.31743300
 C                  7.79123400   13.78560800   30.73123400
 H                  8.70210100   13.50157900   31.26679500
 C                  6.61833500   14.08573100   31.43269500
 H                  6.61713100   14.03701300   32.52729400
 C                  5.43057800   14.45932200   30.75313200
 H                  4.52788100   14.68852600   31.32983800
 C                  5.38708500   14.52533900   29.35542900
 H                  4.46161300   14.78113300   28.83045400
 C                  6.56402500   14.20887400   28.65470200
 C                  5.79689700   14.57328400   26.29966200
 H                  5.24715400   15.45250400   26.67470200
 H                  5.07792400   13.75754800   26.10247300
 H                  6.29751000   14.84713400   25.36028800
 C                  8.12336700   13.79712500   27.06125600
 C                  8.65958000   13.65795900   25.69667200
 C                  7.94647300   12.91676100   24.72297200
 H                  7.02233200   12.41633500   25.01093100
 C                  8.43276700   12.83627900   23.40542900
 C                  9.62048300   13.51611100   23.04660400
 C                 10.36959500   14.19731800   24.03537300
 C                  9.88461200   14.27013000   25.35691600
 H                 10.41298400   14.85195000   26.11233200
 C                 13.04736900   10.94610200   28.27565000
 H                 13.01934500   11.80686300   27.60501200
 C                 13.62078200   10.91130300   29.59730100
 H                 14.10149600   11.74685200   30.10925900
 C                 13.37883800    9.60316500   30.15320900
 H                 13.64877000    9.27659100   31.15917400
 C                 12.65484400    8.82974200   29.17696500
 H                 12.28170000    7.81189200   29.30170900
 C                 12.46451200    9.65819100   28.01585200
 H                 11.93775300    9.38086800   27.10148700
 C                  8.64300900    8.28243600   28.30888100
 C                  9.57814800    7.44920900   27.66079000
 H                 10.27578500    7.87700500   26.93326300
 C                  9.61007300    6.07397300   27.93658400
 H                 10.33716600    5.43438700   27.42561700
 C                  8.70259900    5.52021000   28.85732200
 H                  8.72242700    4.44599600   29.06812200
 C                  7.76160500    6.34551400   29.49769500
 H                  7.04578100    5.91795900   30.20726000
 C                  7.72967300    7.72293600   29.22617900
 H                  6.98992700    8.35652700   29.72559100
 C                  6.94940400   10.66159200   28.17112300
 C                  6.37005000   10.92368700   29.43054800
 H                  6.98067200   10.87884500   30.33793200
 C                  5.01380100   11.27200400   29.51072700
 H                  4.57006400   11.49051300   30.48613400
 C                  4.24301700   11.38541400   28.34088300
 H                  3.18927100   11.67512700   28.40741900
 C                  4.82360000   11.13595400   27.08550800
 H                  4.22341900   11.21270100   26.17285900
 C                  6.17421000   10.76686100   26.99985100
 H                  6.62675100   10.53309800   26.02988000
 O                  7.85751900   12.10736900   22.40326200
 O                 10.10917800   13.44096000   21.75825400
 O                 11.54441000   14.75063100   23.60601900
 C                  6.76993400   11.24523700   22.77087000
 H                  5.88329200   11.82467200   23.09240100
 H                  6.53530500   10.66396900   21.86820600
 H                  7.08204800   10.54857300   23.56904500
 C                  9.36920200   14.21694100   20.78474000
 H                  9.38643600   15.28810600   21.05592400
 H                  9.88832200   14.06512900   19.82666300
 H                  8.32768800   13.85998600   20.70896400
 C                 12.36438400   15.39485900   24.59549900
 H                 13.27312300   15.71157000   24.06392000
 H                 11.86096800   16.28246400   25.02244800
 H                 12.63540900   14.69553000   25.40929500
 C                  9.47255900    9.16319800   20.97949700
 H                  9.89231600    8.25101300   20.50892500
 H                  8.67507200    9.56587900   20.33622500
 C                 10.55649900   10.17866100   21.22702400
 H                 10.22981100   11.20933400   21.40892400
 C                 11.87912200    9.82892500   21.22165500
 H                 12.12090400    8.77666800   21.00696400
 C                 13.03017700   10.66664700   21.55986200
 C                 14.30339800   10.05091500   21.66939300
 C                 12.92129900   12.05027600   21.85837400
 C                 15.42541500   10.78435100   22.07685300
 H                 14.40442100    8.98290800   21.44167100
 C                 14.04503200   12.77729800   22.27208300
 H                 11.96298200   12.56740400   21.75364800
 C                 15.29963400   12.15118800   22.38568100
 H                 16.39931600   10.28954900   22.15700100
 H                 13.93223500   13.84169200   22.50148900
 H                 16.17567200   12.72480100   22.70744100
 C                  9.85331100    8.52370300   23.32742900
 H                  9.35386400    8.12434000   24.22742500
 H                 10.59686000    7.76654800   23.00083500
 C                 10.52469100    9.77224000   23.70023900
 C                 10.96335200   10.79594000   24.30060600
 H                 11.62776700   11.64351100   24.12986900
 S                  7.68487500    7.51808200   22.12975000
 O                  8.40663500    6.21964900   22.01747700
 O                  6.76706900    7.96576900   21.05245200
 C                  6.81987500    7.54744700   23.70405100
 C                  5.63231800    8.29058900   23.82061600
 H                  5.23621300    8.83324300   22.95786700
 C                  4.95212700    8.28882900   25.04490200
 H                  4.02162200    8.85832900   25.14072500
 C                  5.43558100    7.55798200   26.15363900
 C                  6.61478200    6.80075100   25.99486700
 H                  6.99179900    6.20558200   26.83203100
 C                  7.30829300    6.78169400   24.77764600
 H                  8.19893800    6.15745100   24.65680000
 C                  4.71587000    7.59495300   27.48011200
 H                  4.92516100    6.69311700   28.07879900
 H                  3.62490900    7.69144900   27.34691600
 H                  5.05030200    8.46919000   28.06922800
 N                  8.82857200    8.82032400   22.30362000

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

Au Fe 0
SDD



