%nproc=120
%Mem=40000MB
%Chk=IE17_M_TS1_2_R_2_S1S6_more
#p SCRF=(PCM,Solvent=dichloromethane) BP86/genecp opt EmpiricalDispersion=GD3 freq=noraman nosymm 
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 Au                 9.73120100   10.59143800   26.02474900
 Fe                11.62001500   10.53335500   29.68713900
 P                  8.68547800   10.10315800   28.02275800
 N                  6.78980000   14.16741000   27.28979800
 C                  9.61232200   10.72810400   29.44001300
 C                  9.90450200    9.97775900   30.64645400
 H                  9.59768000    8.95110000   30.84838000
 C                 10.69649400   10.81579000   31.49797500
 H                 11.11670600   10.52833500   32.46341600
 C                 10.90514400   12.06964400   30.82768400
 H                 11.51074400   12.89437000   31.20501700
 C                 10.25437000   12.03182100   29.54081000
 C                 10.19427900   13.14580500   28.50825500
 H                 10.56100400   12.72308400   27.54795500
 C                 11.13384000   14.31111700   28.88913600
 H                 11.13662100   15.08105600   28.10036800
 H                 12.16848300   13.94909200   29.02872700
 H                 10.80000900   14.79459100   29.82416600
 C                  8.76463200   13.59840000   28.29314800
 C                  7.78354800   13.85334400   29.31899000
 C                  7.79166600   13.78827800   30.73283300
 H                  8.70250000   13.50471700   31.26868000
 C                  6.61856000   14.08828100   31.43400500
 H                  6.61722000   14.03998500   32.52862400
 C                  5.43077300   14.46122600   30.75413400
 H                  4.52791600   14.69037800   31.33061600
 C                  5.38751300   14.52673500   29.35640300
 H                  4.46205700   14.78203600   28.83115200
 C                  6.56466100   14.21030400   28.65600600
 C                  5.79741400   14.57355900   26.30106300
 H                  5.24884300   15.45359600   26.67535700
 H                  5.07778700   13.75806600   26.10522200
 H                  6.29811700   14.84594400   25.36110900
 C                  8.12420400   13.79757100   27.06283000
 C                  8.66039300   13.65748100   25.69816300
 C                  7.94653600   12.91619100   24.72509900
 H                  7.02207000   12.41603100   25.01335000
 C                  8.43198000   12.83485900   23.40753800
 C                  9.61988000   13.51384700   23.04792900
 C                 10.37006800   14.19534900   24.03590200
 C                  9.88562400   14.26880800   25.35759400
 H                 10.41430600   14.85063100   26.11252900
 C                 13.04984600   10.94842300   28.28188800
 H                 13.02213700   11.80840000   27.61024300
 C                 13.62215100   10.91550400   29.60408300
 H                 14.10204200   11.75190300   30.11543300
 C                 13.38040900    9.60789300   30.16095300
 H                 13.64959800    9.28229400   31.16756500
 C                 12.65764900    8.83294000   29.18498700
 H                 12.28488500    7.81504000   29.31056300
 C                 12.46784300    9.65990800   28.02274200
 H                 11.94271800    9.38126300   27.10830500
 C                  8.64816000    8.28341600   28.30764400
 C                  9.58236400    7.45053000   27.65754300
 H                 10.27997700    7.87876100   26.93047400
 C                  9.61302100    6.07475000   27.93082600
 H                 10.33956500    5.43549600   27.41848800
 C                  8.70578200    5.52003600   28.85120300
 H                  8.72486000    4.44541300   29.06000200
 C                  7.76548700    6.34492400   29.49335800
 H                  7.04980000    5.91660900   30.20261000
 C                  7.73457500    7.72287600   29.22409000
 H                  6.99568300    8.35621000   29.72513300
 C                  6.95375900   10.66129600   28.16975800
 C                  6.37338400   10.92505900   29.42835100
 H                  6.98340100   10.88199000   30.33622800
 C                  5.01690200   11.27288800   29.50716600
 H                  4.57253400   11.49272300   30.48199400
 C                  4.24679200   11.38431100   28.33671900
 H                  3.19292200   11.67383700   28.40214000
 C                  4.82828600   11.13300700   27.08211900
 H                  4.22872200   11.20813300   26.16892600
 C                  6.17904600   10.76419600   26.99791700
 H                  6.63192500   10.52886100   26.02851300
 O                  7.85611000   12.10635400   22.40558300
 O                 10.10770400   13.43879800   21.75914700
 O                 11.54450500   14.74803100   23.60569500
 C                  6.76723500   11.24565600   22.77367600
 H                  5.88145600   11.82628600   23.09472000
 H                  6.53193300   10.66413900   21.87096800
 H                  7.07837100   10.54863700   23.57205900
 C                  9.36778600   14.21577100   20.78639500
 H                  9.38703600   15.28687400   21.05719400
 H                  9.88548200   14.06316000   19.82773000
 H                  8.32575300   13.86043800   20.71178600
 C                 12.36496700   15.39271800   24.59444700
 H                 13.27352700   15.70905800   24.06272800
 H                 11.86183600   16.28063400   25.02109800
 H                 12.63625900   14.69384700   25.40894300
 C                  9.47087800    9.16120800   20.97329100
 H                  9.89077300    8.24727300   20.50656500
 H                  8.67345000    9.56104000   20.32832600
 C                 10.55438000   10.17731000   21.21742800
 H                 10.22754600   11.20793700   21.40024600
 C                 11.87655300    9.82658100   21.21906800
 H                 12.11847600    8.77390400   21.00710600
 C                 13.02704500   10.66417000   21.56093000
 C                 14.29948100   10.04759400   21.67569200
 C                 12.91890800   12.04807200   21.85698700
 C                 15.42119400   10.78036000   22.08499100
 H                 14.40036000    8.97876200   21.44995900
 C                 14.04209400   12.77513300   22.27231700
 H                 11.96119700   12.56580200   21.74923300
 C                 15.29580300   12.14795500   22.39055000
 H                 16.39412100   10.28496100   22.16882600
 H                 13.92979900   13.83988000   22.49968100
 H                 16.17161900   12.72166000   22.71363400
 C                  9.84604500    8.52441800   23.32483600
 H                  9.34331300    8.12366100   24.22239600
 H                 10.59045900    7.76739900   23.00028500
 C                 10.51863400    9.77043900   23.70488900
 C                 10.96472200   10.79452500   24.29803000
 H                 11.63279900   11.63873500   24.12624300
 S                  7.67986000    7.51962600   22.12241400
 O                  8.40124300    6.22148800   22.00664400
 O                  6.76110000    7.96947000   21.04649300
 C                  6.81568800    7.54627300   23.69711000
 C                  5.62862300    8.28922200   23.81624500
 H                  5.23108600    8.83233800   22.95461300
 C                  4.95078700    8.28684600   25.04191800
 H                  4.02005100    8.85583500   25.13959200
 C                  5.43655400    7.55621100   26.14967600
 C                  6.61556400    6.79915000   25.98853900
 H                  6.99493300    6.20467300   26.82527100
 C                  7.30628500    6.78006800   24.76967200
 H                  8.19643000    6.15567200   24.64655700
 C                  4.72016300    7.59342000   27.47775500
 H                  4.92906300    6.69104300   28.07556800
 H                  3.62907900    7.69256200   27.34724800
 H                  5.05793500    8.46676200   28.06703300
 N                  8.82436400    8.82232900   22.29773100

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

Au Fe 0
SDD



