%chk=69_TS_2COOMe.chk %Mem=24000MB %NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput coments 0 2 N 1.37554300 0.92199400 -0.15078700 C 1.43347800 2.24405000 0.10394100 C 0.24159600 2.91978200 0.35006300 C -1.04598300 2.35105400 0.38776600 N -1.19648200 1.09295400 -0.02773500 H 0.31085100 3.96505600 0.59782400 C 2.74421600 3.07695800 0.12977800 C 2.44596800 4.58908100 0.11234700 H 3.39906400 5.13035200 0.02546300 H 1.81806300 4.87853500 -0.74277200 H 1.96618900 4.93812300 1.03819100 C 3.58955500 2.79977100 1.38366900 H 3.99349000 1.78109400 1.38634600 H 4.44216000 3.49577400 1.40004000 H 3.00986200 2.95594600 2.30534500 C 3.58857800 2.77453400 -1.11437200 H 3.00367700 2.87732900 -2.04013500 H 4.43183200 3.47931200 -1.16466000 H 4.00628800 1.76550300 -1.07286800 C -2.13520800 3.26605700 1.01201200 C -1.97972400 4.72354000 0.51714700 H -1.05804500 5.20864000 0.86315000 H -2.01117900 4.79232000 -0.57923800 H -2.81452200 5.31892900 0.91379600 C -1.85537100 3.24939700 2.53236500 H -2.62753700 3.83005400 3.06042900 H -1.86178800 2.22944700 2.93521800 H -0.87516900 3.69272500 2.75918300 C -3.60675200 2.89623400 0.75885700 H -3.89481000 1.92147400 1.15962500 H -4.23413600 3.65495300 1.25022800 H -3.85346800 2.90226600 -0.31100000 B 0.02292100 0.31013200 -0.55301000 F -0.04921400 0.19152600 -1.94109400 C 2.48239400 -0.00473800 -0.05191900 C 2.85859000 -0.43317100 1.24523400 C 3.10660800 -0.54215700 -1.20248500 C 3.86093600 -1.39642900 1.36744400 C 4.09270100 -1.51666300 -1.01370700 C 4.46992700 -1.94577500 0.24745400 H 4.16174600 -1.73365600 2.36114900 H 4.57062000 -1.96024000 -1.88871700 H 5.23316700 -2.71800900 0.35828200 C -2.47107000 0.42114400 -0.21284400 C -3.16620400 0.54401900 -1.43664800 C -2.99523200 -0.36156400 0.84320000 C -4.39541600 -0.12052600 -1.54803500 C -4.22091100 -1.00273600 0.66171400 C -4.92611400 -0.88536300 -0.52608300 H -4.95242400 -0.02371000 -2.48309600 H -4.63801500 -1.59487500 1.47915700 H -5.88842100 -1.38564700 -0.65319200 C 2.17505600 0.07916600 2.50825800 H 1.70726800 1.04566600 2.27894800 C 3.12692200 0.29730300 3.68854200 H 2.59805200 0.81730300 4.50205100 H 3.48609400 -0.65765400 4.10205900 H 4.00715800 0.89685000 3.41770100 C 1.05204500 -0.87242400 2.91146400 H 0.45070000 -0.44866100 3.73134400 H 0.39487500 -1.08079300 2.06157300 H 1.45911100 -1.83743700 3.24925200 C 2.83231100 -0.10039000 -2.64095000 H 2.16679000 0.77180600 -2.60540500 C 4.12810000 0.30316300 -3.36665000 H 4.73024000 -0.58114500 -3.62687900 H 3.88260900 0.81432300 -4.31018700 H 4.76623600 0.97318400 -2.77543000 C 2.13183000 -1.18222200 -3.47560200 H 2.14893000 -0.90143500 -4.53990700 H 2.63468300 -2.15607300 -3.37198200 H 1.08268800 -1.29682600 -3.18832800 C -2.79487800 1.31813700 -2.71139600 H -3.76004100 1.74909500 -3.03115800 C -1.84431100 2.51160500 -2.62887000 H -2.16118400 3.23470700 -1.86647200 H -0.80845800 2.21872800 -2.42869500 H -1.85984100 3.03741400 -3.59590900 C -2.37185500 0.34551800 -3.82450800 H -2.21896800 0.89707100 -4.76564700 H -1.44537800 -0.17278500 -3.55686800 H -3.13882600 -0.42251600 -3.99586200 C -2.35088400 -0.49388900 2.21568000 H -1.41706200 0.08580300 2.20928400 C -2.00845000 -1.95048300 2.54400600 H -1.32925800 -2.40623700 1.81573200 H -1.53431400 -2.01557600 3.53543900 H -2.92077000 -2.56687800 2.57586100 C -3.25624200 0.06582600 3.32511500 H -4.12947400 -0.58534900 3.48537800 H -2.70536700 0.11365600 4.27768200 H -3.63595400 1.07164500 3.10219500 H -0.02568900 -1.20660400 -0.25297800 C 0.02984800 -2.49251300 -0.76440300 H 0.47109500 -2.24448700 -1.72901900 C -1.36754000 -2.92203600 -0.99033200 C 0.97934000 -3.34910800 -0.01611400 O -2.07062000 -2.48120400 -1.86955500 O -1.79534100 -3.86809000 -0.13484500 O 2.00266700 -3.79418300 -0.48099900 O 0.62335500 -3.56889200 1.25998200 C -3.11611700 -4.33009500 -0.32757900 C 1.48940700 -4.38592800 2.01755000 H -3.28931100 -5.09294300 0.44080000 H -3.83819400 -3.50855700 -0.21900200 H -3.23897300 -4.76833900 -1.32928200 H 1.04227400 -4.46509400 3.01588200 H 1.58596100 -5.38492700 1.56728900 H 2.49233600 -3.93749000 2.08402100 --Link1-- %chk=69_TS_2COOMe.chk %Mem=24000MB %NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput