%chk=76_tBuI_TS_2.chk %Mem=24000MB %NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput coments 0 2 C 0.48898600 0.68388600 0.38723500 N 0.23386100 -0.13145200 1.45564500 C -0.39428000 0.59496500 2.44232900 C -0.53674000 1.85879600 1.99800100 N 0.00960700 1.91694400 0.73636300 H -0.69926600 0.17362200 3.38988700 H -0.99115000 2.70259500 2.49751600 C 2.65923700 -0.32807600 -0.97757600 C 3.63181500 0.29856800 -0.17626800 C 3.07947100 -1.43791900 -1.72297400 C 4.94299900 -0.16721200 -0.10040200 H 3.35457500 1.17739600 0.41628200 C 4.38925700 -1.91628700 -1.65368400 H 2.36095600 -1.94264900 -2.37529300 C 5.32761300 -1.28675400 -0.83868800 H 5.66840800 0.34516000 0.53686100 H 4.67827800 -2.78791000 -2.24640200 H 6.35291000 -1.66004900 -0.78372400 C 0.62994000 -1.56435500 1.73727000 C 2.05994800 -1.56648700 2.28549300 H 2.32980700 -2.58707100 2.59370000 H 2.78011100 -1.23625600 1.52753600 H 2.14328900 -0.90922200 3.16491100 C 0.50746700 -2.45388700 0.50589000 H 1.21509200 -2.18010900 -0.27862300 H 0.73567600 -3.48583000 0.80763000 H -0.50767300 -2.42555500 0.08935300 C -0.32100800 -2.13747900 2.80172000 H -0.16752100 -1.70513300 3.80049300 H -1.37531900 -2.01942500 2.51093900 H -0.11784000 -3.21258100 2.89192900 C 0.06352000 3.21443100 -0.03453100 C -0.70708800 3.08652600 -1.35266900 H -0.73131100 4.06833700 -1.84724800 H -0.25999400 2.36437700 -2.04127800 H -1.74316300 2.77266200 -1.15782800 C -0.62617400 4.31608300 0.78499900 H -0.12309500 4.51139200 1.74327700 H -0.57817200 5.24426400 0.20040400 H -1.68942500 4.10063900 0.96567800 C 1.52738700 3.63539100 -0.21892900 H 2.01900500 3.73679200 0.76076700 H 2.09292600 2.92018000 -0.82446300 H 1.56195600 4.61285300 -0.72122500 B 1.20597800 0.36407500 -1.04977700 C -4.19657839 -1.50142960 -0.57398886 I -1.69961632 -0.50854783 -0.88930410 H 1.29253100 1.36269900 -1.67239800 C -5.22125139 -0.45157960 -1.04245386 H -6.20396639 -0.87373560 -1.01151286 H -5.17881439 0.40093740 -0.39722986 H -4.99292239 -0.15250060 -2.04411086 C -4.36890939 -2.79058360 -1.39860086 H -5.38357639 -3.12362060 -1.33198986 H -4.12417239 -2.59493960 -2.42169786 H -3.71871639 -3.54890160 -1.01505986 C -4.42453639 -1.81154460 0.91714014 H -3.75926639 -2.59094960 1.22510414 H -4.23650739 -0.93223960 1.49711214 H -5.43622139 -2.12691260 1.06524614 --Link1-- %chk=76_tBuI_TS_2.chk %Mem=24000MB %NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput