%nproc=20
%Mem=40000MB
%Chk=IE17_TS1_2_R3_less
#p SCRF=(PCM,Solvent=dichloromethane) BP86/genecp opt EmpiricalDispersion=GD3 freq=noraman nosymm 
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 Au                 3.40517300   11.65555400   21.72700600
 Fe                 5.31091900    8.34277100   23.54920500
 P                  4.52188200    9.93179900   20.65382700
 N                  0.42139800    8.50596300   19.25730000
 C                  4.76448900    8.40770700   21.59204800
 C                  6.02805200    7.71346700   21.74859700
 H                  6.97903200    8.02054500   21.31237200
 C                  5.80179900    6.58851800   22.60975600
 H                  6.56349700    5.88990400   22.96018800
 C                  4.41647400    6.58884700   22.99497300
 H                  3.95057400    5.88032500   23.68078500
 C                  3.75793900    7.71704300   22.38497600
 C                  2.29386300    8.10820000   22.49500600
 H                  2.27384500    9.17656500   22.79212200
 C                  1.58194600    7.30050200   23.60215600
 H                  0.54417900    7.65012500   23.73399900
 H                  2.11272800    7.40748500   24.56540500
 H                  1.53733500    6.22835800   23.34208200
 C                  1.59928100    7.99449700   21.15086200
 C                  1.67351400    6.87570800   20.24604800
 C                  2.32651500    5.62056800   20.28245000
 H                  2.91894300    5.33120000   21.15605700
 C                  2.21109100    4.76145800   19.18393800
 H                  2.71493600    3.78863100   19.20348700
 C                  1.44741000    5.12548400   18.04475600
 H                  1.37398500    4.43175000   17.20003000
 C                  0.79480100    6.36260300   17.97520100
 H                  0.23337300    6.65577100   17.08253100
 C                  0.92478800    7.22777700   19.07573100
 C                 -0.42705800    9.18899000   18.28889300
 H                 -1.01061700    9.97070100   18.79666800
 H                 -1.12570000    8.46461800   17.83850100
 H                  0.18087800    9.64948600   17.48853100
 C                  0.82091000    8.97598300   20.51563100
 C                  0.47611500   10.31009500   21.02462100
 C                  0.64809100   11.47862200   20.24525100
 H                  1.00018400   11.38985800   19.21678300
 C                  0.46994000   12.75327300   20.82361700
 C                  0.11056000   12.87886700   22.19096900
 C                 -0.05676800   11.70005200   22.96178200
 C                  0.09411600   10.43288800   22.37745400
 H                 -0.08263600    9.53134000   22.96431800
 C                  4.49989500    9.44477200   25.07521200
 H                  3.43514800    9.63525000   25.22103400
 C                  5.24729200    8.32725700   25.59271000
 H                  4.84405500    7.50854500   26.19117100
 C                  6.60721300    8.44604200   25.12820300
 H                  7.40814600    7.72616800   25.30664500
 C                  6.70189700    9.63463500   24.31935600
 H                  7.58266000    9.98441800   23.77840600
 C                  5.40153600   10.25219200   24.29856100
 H                  5.12091100   11.14554100   23.73886800
 C                  6.24415800   10.53976100   20.37883900
 C                  6.80889600   11.48713400   21.26062100
 H                  6.20311700   11.90819500   22.07032800
 C                  8.13919700   11.90151900   21.10056400
 H                  8.56252100   12.63766300   21.79251200
 C                  8.91618500   11.38041800   20.05124200
 H                  9.95358100   11.70659200   19.92189000
 C                  8.35600700   10.44698800   19.16208400
 H                  8.95487300   10.04393000   18.33849600
 C                  7.02504500   10.02659200   19.32194500
 H                  6.59519400    9.29981100   18.62398500
 C                  3.91884500    9.46442200   18.99258600
 C                  4.04648800    8.14925800   18.50379400
 H                  4.45494200    7.36084800   19.14397800
 C                  3.61019300    7.84630000   17.20423600
 H                  3.68277000    6.81737700   16.84010100
 C                  3.04359200    8.84586600   16.39703500
 H                  2.69019500    8.60053800   15.38988300
 C                  2.91900900   10.16060100   16.88341100
 H                  2.47836100   10.94297900   16.25592900
 C                  3.35867500   10.47040100   18.17818300
 H                  3.26889900   11.49185400   18.56504000
 C                  3.43235600   13.54650500   23.85176200
 C                  3.37865300   13.60101000   22.54834400
 C                  3.58127900   14.70653700   21.60457700
 C                  2.83878800   15.89352400   21.80801100
 C                  4.44710000   14.61448400   20.49022900
 C                  2.97624300   16.97019900   20.91972000
 H                  2.14728500   15.94211500   22.65507400
 C                  4.59204300   15.70115200   19.61730800
 H                  5.02213900   13.69459100   20.32871800
 C                  3.85459100   16.88121200   19.82421200
 H                  2.39202100   17.88217200   21.08319300
 H                  5.27888100   15.62362400   18.76696000
 H                  3.96026300   17.72473900   19.13339700
 C                  2.96574800   12.76704300   25.02552900
 H                  2.13419700   12.12210000   24.70047800
 H                  3.75757700   12.11321200   25.43414400
 C                  2.50970000   13.71741700   26.16600600
 C                  2.27874900   12.88568800   27.43468900
 O                  2.21623800   11.66166500   27.46906500
 O                  2.16538200   13.69296400   28.51375600
 C                  1.90607100   13.00883800   29.77046100
 H                  1.84867900   13.80381900   30.52572900
 H                  0.95464900   12.45580500   29.71028800
 H                  2.72464500   12.30787000   30.00036100
 C                  1.20752500   14.46097200   25.78946100
 O                  1.17723100   15.50532500   25.15048700
 O                  0.13230200   13.81979200   26.28646500
 C                 -1.16394500   14.36747300   25.91917100
 H                 -1.33131900   14.16765400   24.85194200
 H                 -1.88987900   13.82610300   26.54035800
 H                 -1.19467300   15.44854800   26.12749900
 C                  3.64604700   14.76817600   26.34434200
 H                  3.25522800   15.65694000   26.86464400
 H                  4.42909000   14.33499000   26.98690800
 C                  4.20870700   15.17321000   24.99820400
 H                  3.71467100   16.01053900   24.49353500
 C                  5.46496300   14.79072000   24.53894400
 C                  6.09277800   15.46196300   23.35192000
 H                  7.03218500   15.94552300   23.68606700
 H                  6.37744100   14.72193500   22.58256800
 H                  5.44248300   16.22070000   22.89291600
 C                  6.30875500   13.72398500   25.17864800
 H                  5.79657700   13.14119500   25.95778900
 H                  6.68109800   13.02367900   24.40830300
 H                  7.20417900   14.19117700   25.63239300
 O                  0.70934300   13.93169300   20.16993900
 O                  0.08495000   14.06344900   22.87560000
 O                 -0.31664700   11.90262800   24.29015100
 C                  1.44193900   13.88140400   18.93986700
 H                  0.86913600   13.37934100   18.13717700
 H                  1.62931600   14.93057400   18.67039000
 H                  2.41333100   13.37542000   19.09215700
 C                 -0.64357000   15.18451500   22.32971600
 H                 -1.65183300   14.87157300   22.00063400
 H                 -0.72144900   15.89488600   23.16636000
 H                 -0.10195900   15.64558600   21.48941700
 C                 -0.26933600   10.76358400   25.16303200
 H                 -0.29694400   11.18083700   26.17880800
 H                 -1.13171900   10.09028900   24.99752500
 H                  0.67084400   10.19416600   25.02988900

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

Au Fe 0
SDD


