%chk=Reactant__opt__ircf__opt-ts-a0.chk
%mem=40GB
%nprocshared=20

#p 	BP86/gen pseudo=read nosymm iop(2/16=1)   
	empiricaldispersion=gd3    
	int=ultrafine  
   	scrf=(pcm,solvent=dichloroethane) 
   	opt=(maxcycles=1000)
   	freq=noraman

JMGFLAG: scan NAC5

1 1
 C                  1.92532500    3.64451600    5.16076200
 C                  3.06610300    3.43598900    4.41721400
 C                  2.98273400    3.05066700    3.05261900
 C                  1.69602400    2.87135700    2.45291400
 C                  0.53809900    3.10242300    3.23936300
 C                  0.65341700    3.47932000    4.56159000
 H                  5.11876600    2.97936500    2.72189200
 H                  1.99694700    3.94014400    6.20301700
 H                  4.04895500    3.56618600    4.86259900
 C                  4.14348800    2.84580100    2.26200400
 C                  1.63036800    2.47424900    1.07477100
 H                 -0.44179900    2.99196700    2.78760100
 H                 -0.24342700    3.65479800    5.14858100
 C                  2.80226600    2.30933700    0.32456900
 C                  4.06674000    2.49549900    0.93309400
 H                  4.97451600    2.36206500    0.35846900
 O                  2.63773400    1.95684800   -0.97045100
 C                  3.78161000    1.88425000   -1.82683400
 H                  4.45153100    1.07307000   -1.52340900
 H                  3.38437800    1.67713500   -2.81981000
 H                  4.32076600    2.83635300   -1.83754400
 C                  0.37007400    2.23271500    0.46241800
 C                 -0.80650400    2.16093100    0.08127100
 C                 -2.12510600    2.41394000   -0.42742800
 C                 -2.32812000    3.41097800   -1.40782600
 C                 -3.60197300    3.59012800   -1.95566600
 H                 -3.75241900    4.36123500   -2.70565100
 C                 -4.67357400    2.80434900   -1.53192700
 H                 -5.65428800    2.95299000   -1.97261300
 C                 -4.48947300    1.84998700   -0.52733300
 H                 -5.32391300    1.24998700   -0.17920900
 C                 -3.22423500    1.65841000    0.01785300
 H                 -3.06769300    0.90836000    0.78328700
 S                 -0.82620900    5.53932400   -0.77538600
 O                 -1.20236400    6.77205700   -1.48527600
 O                 -1.38574600    5.24488600    0.54813800
 C                  0.95481100    5.47804100   -0.66737600
 C                  1.53362800    5.71448400    0.58128700
 C                  1.72437600    5.32425100   -1.82257100
 C                  2.92301800    5.79970700    0.67033400
 H                  0.90986700    5.80911000    1.46263600
 C                  3.11215100    5.40607600   -1.71599400
 H                  1.25572900    5.13751200   -2.78284800
 C                  3.70900700    5.64615700   -0.47366100
 H                  3.38791900    5.96514900    1.63654700
 H                  3.72576900    5.28640600   -2.60354700
 H                  4.79042100    5.70597700   -0.39763900
 Au                -0.00433200    0.02216700   -0.30265900
 P                 -0.14444100   -2.09993600   -1.27869300
 C                  1.51903300   -2.52485100   -2.11686400
 C                  2.43804400   -3.12496200   -1.01923600
 C                  1.43812800   -3.51412900   -3.30699700
 C                  2.16724400   -1.20351700   -2.62240400
 H                  2.02377300   -4.06716300   -0.64852300
 H                  2.49721900   -2.44289400   -0.16623300
 C                  3.84767500   -3.38623000   -1.58683000
 H                  0.81492500   -3.10165500   -4.10761400
 H                  0.99085400   -4.46378500   -2.99814800
 C                  2.85517800   -3.78965800   -3.86245700
 H                  2.24814600   -0.49034000   -1.79448500
 H                  1.53925900   -0.73248600   -3.38718800
 C                  3.57343300   -1.47955000   -3.19560500
 H                  4.46596500   -3.80543500   -0.78395800
 C                  3.74495100   -4.38669800   -2.75428200
 C                  4.46465600   -2.06684400   -2.08512900
 H                  2.76641800   -4.50165900   -4.69251400
 C                  3.47235800   -2.47299400   -4.36736000
 H                  3.99742100   -0.53312100   -3.55261500
 H                  3.32108000   -5.33617400   -2.40004700
 H                  4.74336300   -4.60634100   -3.15508400
 H                  4.54752600   -1.35869900   -1.24938700
 H                  5.47888700   -2.24246700   -2.46738700
 H                  4.46817000   -2.66078900   -4.78984700
 H                  2.85336700   -2.04805500   -5.16925700
 C                 -1.61977900   -2.00498500   -2.47806700
 C                 -1.30577900   -0.94032200   -3.56289100
 C                 -2.02399300   -3.33455500   -3.16693600
 C                 -2.84027400   -1.52624200   -1.64369000
 H                 -0.46077800   -1.26474900   -4.18062400
 H                 -1.01918100    0.00772100   -3.08894500
 C                 -2.53829300   -0.72072500   -4.46488100
 H                 -2.29236500   -4.08003100   -2.41188600
 H                 -1.19834300   -3.74173700   -3.75659100
 C                 -3.24474700   -3.10361000   -4.08915100
 H                 -2.60520500   -0.58760500   -1.13402500
 H                 -3.07509600   -2.27056300   -0.87197900
 C                 -4.06530600   -1.30071100   -2.55212700
 H                 -2.28695000    0.03646400   -5.21833200
 C                 -2.90328300   -2.04761300   -5.15749600
 C                 -3.72221600   -0.23236700   -3.60861000
 H                 -3.49155100   -4.05637500   -4.57394300
 C                 -4.44162500   -2.62109600   -3.24795500
 H                 -4.89764700   -0.95058200   -1.92857200
 H                 -2.06344500   -2.39269400   -5.77591500
 H                 -3.76087900   -1.90045600   -5.82698100
 H                 -3.46841100    0.71508200   -3.11646800
 H                 -4.59538300   -0.04247100   -4.24663200
 H                 -5.31975900   -2.47373800   -3.89031700
 H                 -4.70866800   -3.37999600   -2.50007600
 C                 -0.49805300   -3.47021600   -0.10387100
 C                 -0.54170000   -4.77990700   -0.62603500
 C                 -0.64253200   -3.29319100    1.29304700
 C                 -0.71986600   -5.89341300    0.18748200
 H                 -0.41226800   -4.93986400   -1.68756100
 C                 -0.82176800   -4.43314100    2.09765100
 C                 -0.85995300   -5.71621300    1.56370200
 H                 -0.74194800   -6.88619300   -0.25143600
 H                 -0.95238900   -4.30504100    3.16521600
 H                 -1.00412500   -6.57009300    2.21928100
 C                 -1.93214900   -1.38444400    2.25391700
 C                  0.29854000   -1.82704100    3.06335000
 C                 -1.50246500   -0.13084400    3.04147400
 H                 -2.41646500   -1.11361400    1.31014600
 C                 -0.12693500   -0.46695700    3.66655400
 H                  0.10157700   -2.60502000    3.81556500
 H                 -1.39593100    0.71104000    2.35463700
 H                 -2.25058000    0.15045700    3.78642600
 H                  0.59259100    0.32168700    3.44501100
 H                 -0.17606400   -0.54406200    4.75660500
 N                 -0.61159500   -1.99220200    1.89861600
 H                 -1.39724800    4.63164800   -2.74836300
 N                 -1.23424300    4.22452000   -1.82838500
 C                 -2.87790800   -2.31133600    3.00413600
 C                 -3.85846700   -3.01226100    2.28943800
 C                 -2.76499500   -2.54412000    4.38382100
 C                 -4.69787300   -3.92914600    2.92499900
 H                 -3.96071000   -2.84304800    1.22000800
 C                 -3.59799100   -3.46407100    5.02354400
 H                 -2.02556100   -2.00631200    4.96928600
 C                 -4.56574400   -4.16226700    4.29568100
 H                 -5.45136200   -4.46102000    2.35037800
 H                 -3.49356600   -3.63214000    6.09203300
 H                 -5.21448900   -4.87683000    4.79453300
 C                  1.75476500   -1.96770600    2.64804500
 C                  2.39683200   -3.20409500    2.79839600
 C                  2.48030500   -0.90782800    2.08632900
 C                  3.72463300   -3.38103800    2.40038700
 H                  1.85011600   -4.03894600    3.22854700
 C                  3.81115800   -1.07485800    1.69770900
 H                  2.01436000    0.06129600    1.95561800
 C                  4.43903300   -2.31350400    1.85267600
 H                  4.20025800   -4.35000400    2.52454300
 H                  4.35355000   -0.23404000    1.27671700
 H                  5.47334500   -2.44479200    1.54750100

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

Au 0
SDD





