%nproc=24
%mem=100GB
%chk=a1_ts22.chk
#p opt freq wb97xd/6-311G** scrf=(smd, solvent=acetonitrile) temperature=353.15

A1 ts 2.2

0 1
 C                 -2.69973300   -1.17163500   -2.31271000
 H                 -2.05547000   -1.98568300   -2.66010100
 H                 -2.41464100   -0.26120400   -2.83699900
 C                 -4.15753200   -1.51342500   -2.52630100
 H                 -4.77729900   -0.62571000   -2.35636700
 H                 -4.32133900   -1.85096400   -3.55214100
 C                 -4.55748800   -2.61489700   -1.55344500
 H                 -5.63187600   -2.79420900   -1.60475700
 H                 -4.04220300   -3.55077400   -1.80336100
 N                 -2.46397300   -0.93067800   -0.89697400
 H                 -1.70522400   -0.33943000   -0.62769700
 C                 -4.94056300   -2.94628300    0.89001800
 H                 -5.96650800   -3.11795900    0.56007300
 H                 -4.46814800   -3.92530400    1.03867100
 C                 -4.91717600   -2.14683600    2.18055600
 H                 -5.33694700   -2.74118500    2.98882600
 H                 -5.53168200   -1.24912500    2.05934400
 C                 -3.48915700   -1.76112200    2.50629100
 H                 -3.45473800   -1.05044500    3.33787000
 H                 -2.90709400   -2.64235500    2.78898700
 C                 -3.19079600   -1.44631200    0.08886800
 N                 -4.24737200   -2.22945900   -0.17848400
 N                 -2.88103400   -1.11711900    1.35389000
 H                 -1.99070200   -0.63167800    1.53774400
 C                  0.22604900   -0.08906800    1.04421500
 O                 -0.33480900    0.58975300   -0.07913000
 O                 -0.39558700    0.13013500    2.15154700
 O                  1.64399600    0.28722800    1.06887600
 C                 -1.54450100    4.12126300   -0.94114200
 H                 -2.49458400    4.64361500   -0.79134100
 H                 -1.30574300    4.19145100   -2.00402300
 O                  0.26251800   -1.50054600    0.71181800
 C                 -1.74245900    2.61127700   -0.59961300
 C                  2.41710500   -0.87993100    0.86512700
 H                  2.56941400   -1.36648500    1.84156100
 C                  1.49690300   -1.79042900    0.05873300
 C                  3.48235500   -3.25417600   -0.30563700
 H                  3.91300700   -4.22111700   -0.04006800
 H                  3.46726500   -3.22036200   -1.39814600
 C                  2.03473000   -3.20393500    0.23253700
 H                  2.01080000   -3.47478500    1.28941400
 H                  1.42055500   -3.93832500   -0.31387100
 C                  3.76874000   -0.73248100    0.20265400
 H                  3.65347100   -0.34090100   -0.81100700
 H                  4.40013800   -0.02957700    0.75218700
 C                  1.33468200   -1.45049100   -1.42933800
 H                  2.23126000   -1.65112900   -2.02344300
 H                  0.52228000   -2.07794700   -1.81769500
 H                  1.05093800   -0.40768100   -1.55801500
 C                  6.53235600   -3.48790100   -0.33682000
 H                  6.04590400   -4.30469700   -0.88541500
 H                  7.55627300   -3.39289100   -0.71061600
 H                  6.57185600   -3.78765500    0.71615600
 C                  5.77086000   -2.19778500   -0.49509800
 C                  6.27511200   -1.19316000   -1.21763900
 H                  7.24805000   -1.29169900   -1.69213200
 H                  5.76052700   -0.25276800   -1.35835100
 C                  4.42987700   -2.12823400    0.20988500
 H                  4.63101500   -2.36255000    1.26503500
 O                 -2.11529000    1.93960000   -1.80193600
 H                 -2.95677500    2.31746100   -2.08951300
 C                 -2.83378700    2.45843200    0.45120200
 H                 -3.80266400    2.76600100    0.04721700
 H                 -2.90896900    1.42147900    0.79328500
 H                 -2.61823100    3.08350300    1.32343300
 C                 -0.39137900    2.00987100   -0.07854600
 H                 -0.32405600    2.33515900    0.96744900
 C                 -0.43269300    4.77546000   -0.13469100
 H                 -0.41440700    5.85605700   -0.32958400
 H                 -0.62147900    4.65043000    0.93350400
 C                  0.93885100    4.14478600   -0.50548800
 H                  1.29955400    4.66769900   -1.40621600
 C                  2.33370300    5.87703700    0.73466300
 H                  1.46678200    6.50027500    0.99446400
 H                  3.09111900    6.01496400    1.50419700
 H                  2.71637300    6.26621100   -0.21290200
 C                  1.93915300    4.43167100    0.59658600
 C                  2.42911100    3.50461500    1.41664700
 H                  3.12278100    3.77962600    2.20396000
 H                  2.15560400    2.45235100    1.35029200
 C                  0.75777800    2.65010600   -0.87133200
 H                  1.67687300    2.09497500   -0.68176100
 H                  0.54136200    2.56027800   -1.94265800



