%nproc=12
%Mem=20000MB
%Chk=IE17_M_TS1_2_S_more
#p SCRF=(PCM,Solvent=dichloromethane) BP86/genecp opt EmpiricalDispersion=GD3 freq=noraman nosymm 
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 Au                 5.73081500   10.03591200   22.60481800
 Fe                 8.57243800   11.25511100   25.14704600
 P                  5.41311300    9.91275900   24.88272700
 N                  2.47298700   13.38234300   24.16493200
 C                  6.61422600   11.00320700   25.68279300
 C                  7.49063700   10.61851600   26.77022100
 H                  7.54147600    9.62703500   27.22145700
 C                  8.28371800   11.76115700   27.11598100
 H                  9.07206300   11.78743500   27.87038700
 C                  7.91353400   12.84355900   26.24592800
 H                  8.37725900   13.83054600   26.23529500
 C                  6.89346300   12.38934200   25.33206600
 C                  6.22644500   13.20200600   24.23225800
 H                  6.35084500   12.62759200   23.29291500
 C                  6.93095200   14.56364200   24.04056900
 H                  6.48838400   15.11129000   23.19158900
 H                  8.00884600   14.42245800   23.84312700
 H                  6.81560400   15.19667700   24.93777900
 C                  4.73929000   13.35990100   24.47011500
 C                  4.11139700   13.72593800   25.71362300
 C                  4.59246600   14.01748400   27.01199600
 H                  5.66686700   14.00206400   27.21974100
 C                  3.67470400   14.31899900   28.02438400
 H                  4.03839400   14.54467500   29.03304000
 C                  2.27991100   14.34281000   27.76773400
 H                  1.58572900   14.58226100   28.58066300
 C                  1.77206000   14.05084100   26.49567400
 H                  0.69404300   14.03859800   26.30717600
 C                  2.69722900   13.73377300   25.48594100
 C                  1.15315700   13.40482800   23.54569200
 H                  1.25548500   13.49956200   22.45535700
 H                  0.58750600   14.27290200   23.92330100
 H                  0.59066400   12.48231900   23.77829000
 C                  3.70886600   13.15201600   23.54001500
 C                  3.80561600   12.70642200   22.14065800
 C                  2.96605700   11.67768700   21.65223700
 H                  2.23484500   11.22638400   22.32180000
 C                  3.09228700   11.22668500   20.32477000
 C                  4.07947200   11.78012000   19.47509600
 C                  4.94322000   12.78332400   19.97861700
 C                  4.78202600   13.26831000   21.28962900
 H                  5.40686600   14.08013400   21.66094000
 C                  9.23514200   11.54627900   23.22907900
 H                  8.70721300   12.12512000   22.46882700
 C                 10.18108800   12.06151800   24.18551200
 H                 10.48617400   13.10439900   24.28777900
 C                 10.59403400   10.97199000   25.03495200
 H                 11.26839800   11.04811600   25.88936700
 C                  9.90680100    9.78320700   24.60120500
 H                  9.97680300    8.79483800   25.05837500
 C                  9.07989400   10.13902600   23.47949100
 H                  8.42389700    9.46966500   22.92169800
 C                  5.83729300    8.24491200   25.53779300
 C                  6.97043800    7.58294200   25.01501800
 H                  7.56036400    8.05880300   24.22810200
 C                  7.32809300    6.31340600   25.48974500
 H                  8.20548000    5.80721100   25.07390400
 C                  6.55058100    5.68927400   26.48174700
 H                  6.82249100    4.69255000   26.84474600
 C                  5.42131000    6.34281700   27.00146000
 H                  4.81146900    5.85910600   27.77198900
 C                  5.06295800    7.61942200   26.53608600
 H                  4.18118500    8.12151600   26.94762100
 C                  3.75813400   10.27928900   25.55431400
 C                  3.59151400   10.74412600   26.87575800
 H                  4.46720000   10.97862400   27.48913800
 C                  2.29859900   10.91685200   27.39105600
 H                  2.16954700   11.29887300   28.40773000
 C                  1.17644500   10.64185300   26.59079400
 H                  0.16927300   10.79328000   26.99388400
 C                  1.34205000   10.18445400   25.27155300
 H                  0.46948500    9.96919600   24.64529600
 C                  2.63312400   10.00147500   24.75403900
 H                  2.77959900    9.63569300   23.73260500
 O                  2.34114300   10.21605100   19.78005300
 O                  4.27065100   11.23738100   18.22081900
 O                  5.92830300   13.19357300   19.12123800
 C                  1.45006600    9.51740400   20.66246900
 H                  0.66541900   10.18597700   21.06517700
 H                  0.98635800    8.72963300   20.05204100
 H                  2.00160600    9.04477000   21.49829300
 C                  3.89638100   12.10870100   17.12859600
 H                  4.50230900   13.03163700   17.13446400
 H                  4.09325300   11.53948100   16.20716400
 H                  2.82160500   12.36315500   17.18533600
 C                  6.88351600   14.13777600   19.62877100
 H                  7.61697200   14.27366900   18.82287400
 H                  6.40621900   15.10634900   19.87081200
 H                  7.39669300   13.74236300   20.52613100
 C                  6.51266300    7.22278600   18.08121300
 H                  6.95894600    6.22092700   17.96561200
 H                  6.04465400    7.50225300   17.12084400
 C                  7.53698800    8.25010100   18.51270100
 H                  8.20158200    7.93990500   19.32685800
 C                  7.74363200    9.43698600   17.84632000
 H                  7.09105200    9.66297600   16.99131200
 C                  8.69538500   10.47395000   18.21700400
 C                  9.52690300   10.37573900   19.36722900
 C                  8.74466200   11.66537600   17.44805200
 C                 10.36124100   11.43928800   19.73680000
 H                  9.52245400    9.46599100   19.97577200
 C                  9.60061000   12.71314300   17.80452100
 H                  8.10017800   11.75964700   16.56685000
 C                 10.40326300   12.60817800   18.95611200
 H                 10.97988800   11.35279000   20.63588500
 H                  9.63671200   13.61902200   17.19071700
 H                 11.06214400   13.43482400   19.24215700
 C                  5.00728400    8.49202900   19.46266900
 H                  4.54001900    8.97749000   18.58595400
 H                  4.23437900    8.46924700   20.24866800
 C                  6.13201800    9.32834200   19.93169300
 C                  6.63439600   10.19723900   20.72958900
 H                  7.53241300   10.81698000   20.63943600
 S                  5.81889800    6.10322000   20.43339300
 O                  6.93844100    6.65390400   21.25334500
 O                  5.97220600    4.74967500   19.84232800
 C                  4.30507300    6.24689100   21.38641100
 C                  3.06593000    5.94054300   20.79386600
 H                  3.01635000    5.59752300   19.75640800
 C                  1.90155000    6.12007700   21.55005700
 H                  0.92829400    5.90635500   21.09451300
 C                  1.95780600    6.58652200   22.88505700
 C                  3.21957800    6.85176300   23.45412900
 H                  3.28631600    7.20080100   24.48996900
 C                  4.39833000    6.69246300   22.71190600
 H                  5.37433100    6.91164300   23.15167500
 C                  0.69064500    6.79643400   23.68163000
 H                  0.87971400    7.39556500   24.58798300
 H                  0.25978300    5.82805900   23.99763600
 H                 -0.07852500    7.31130900   23.07873300
 N                  5.39988400    7.12636800   19.07971200

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

Au Fe 0
SDD



