%nproc=24
%mem=100GB
%chk=a1_ts12.chk
#p opt freq wb97xd/6-311G** scrf=(smd, solvent=acetonitrile) temperature=353.15

A1 Ts1.2

0 1
 C                  1.75389300    0.04802300   -2.91394300
 H                  1.10545400    0.75152000   -3.45010800
 H                  1.12397900   -0.73282700   -2.48043400
 C                  2.80075100   -0.53192600   -3.84550700
 H                  3.32536400   -1.35372300   -3.34932500
 H                  2.33270100   -0.92233500   -4.74705300
 C                  3.78467300    0.56095000   -4.21867100
 H                  4.62593100    0.14436300   -4.77552100
 H                  3.29805600    1.31644600   -4.85603000
 N                  2.42063200    0.72203200   -1.81659500
 H                  1.93677200    0.81184700   -0.93781300
 C                  5.55801400    1.98841500   -3.19651500
 H                  6.18371700    1.44735200   -3.91342100
 H                  5.32185000    2.97103300   -3.62299700
 C                  6.27923500    2.14110100   -1.86936700
 H                  7.13969600    2.79350300   -1.98535300
 H                  6.63436800    1.16487600   -1.53404400
 C                  5.32245000    2.71818900   -0.84415300
 H                  5.75052300    2.69331300    0.15613600
 H                  5.10308600    3.77038300   -1.08685900
 C                  3.60796900    1.30886300   -1.90319900
 N                  4.33072000    1.21243200   -3.02853200
 N                  4.08466700    1.95328600   -0.82679100
 H                  3.43705100    2.19695600   -0.04165100
 C                  1.35738100    2.19194900    1.04909200
 O                  1.37295700    0.89870600    0.70778900
 O                  2.48650400    2.75564900    1.34892300
 O                  0.31325600    2.42400200    2.07546100
 C                  1.65091400   -0.22514100    1.58620800
 C                  3.03944000   -0.10476600    2.24243600
 H                  3.03130900    0.76799100    2.89757800
 H                  3.77214700    0.09226600    1.45656000
 C                  2.14528600   -2.77783900    1.46179000
 H                  2.18605300   -3.60496600    0.74520400
 H                  1.35611600   -3.00621500    2.17827900
 C                  3.46786200   -1.35203700    3.03399700
 H                  4.45696100   -1.15806300    3.46121900
 H                  2.78444100   -1.51097300    3.88491800
 C                  0.54559800   -0.37392900    2.62429500
 H                  0.63233500   -1.31657700    3.17218800
 H                  0.59830400    0.45690400    3.33212600
 H                 -0.43765000   -0.34494300    2.14816400
 O                  0.76876200    2.88190300   -0.13192400
 C                  3.49802800   -2.62435000    2.16962300
 H                  4.25961500   -2.46793600    1.39786100
 C                  5.35363700   -3.77543200    3.50283200
 H                  5.45919500   -3.00979600    4.27192900
 H                  5.65251500   -4.73340300    3.93922800
 H                  6.05800800   -3.52126800    2.70650900
 C                  3.94230300   -3.83525100    2.97967500
 C                  3.16918400   -4.89796400    3.21980600
 H                  2.15012600   -4.98152900    2.85099200
 H                  3.54840700   -5.73967600    3.79586200
 C                  1.80134300   -1.49924500    0.67448300
 H                  2.63897900   -1.29036900    0.00036900
 O                  0.74702700   -1.71285800   -0.29087200
 C                 -0.45508300   -2.19729600    0.02336000
 C                 -0.72133800    3.20032000    1.51281500
 H                 -0.47477800    4.26563800    1.64743500
 C                 -0.64432900    2.91125600    0.02708700
 C                 -2.84447900    4.07169500   -0.20337600
 H                 -3.31206400    4.98692800   -0.57274600
 H                 -3.38188800    3.24043700   -0.66060200
 C                 -1.36906500    4.05402000   -0.67831300
 H                 -0.87418400    4.99740400   -0.43344300
 H                 -1.34977500    3.93211300   -1.76417400
 C                 -2.12796000    2.97855700    2.05014500
 H                 -2.44284500    1.95455100    1.85447100
 H                 -2.17094200    3.13678400    3.13093500
 C                 -1.22482400    1.56708100   -0.43423700
 H                 -2.31845900    1.54525500   -0.38922000
 H                 -0.92526500    1.41362200   -1.47610100
 H                 -0.84183500    0.73004700    0.15492200
 C                 -5.44551400    4.89052500    1.10998600
 H                 -5.53760500    4.79531500    0.02398200
 H                 -6.44387400    4.81024800    1.53898400
 H                 -5.05809400    5.89317200    1.30712700
 C                 -4.52724100    3.83448500    1.66933500
 C                 -5.00716200    2.83790600    2.41324600
 H                 -6.06917300    2.77100900    2.62507500
 H                 -4.38343300    2.06310600    2.83337900
 C                 -3.04867900    3.99990800    1.34025600
 H                 -2.75971200    4.98792400    1.73403200
 O                 -1.18575100   -2.16328400   -1.08837400
 O                 -0.81843900   -2.60596100    1.09840200
 C                 -2.60337500   -2.38392100   -0.96038300
 C                 -3.29703500   -1.24963200   -1.70240000
 C                 -3.01227900   -3.76020600   -1.49205300
 H                 -2.85059900   -2.36026700    0.10020800
 C                 -4.82231500   -1.34152500   -1.57900900
 H                 -3.02246400   -1.30992000   -2.75841400
 H                 -2.92654800   -0.29669200   -1.32392000
 C                 -4.54089600   -3.86091400   -1.33655500
 C                 -5.26923800   -2.73424500   -2.06634500
 H                 -5.25703100   -0.60819600   -2.27083200
 H                 -4.86319000   -4.83370000   -1.72439000
 H                 -4.78853900   -3.84611300   -0.26865600
 H                 -6.34954300   -2.85829600   -1.96706100
 H                 -5.04061200   -2.80506300   -3.13359100
 O                 -2.64980200   -3.79612600   -2.87209700
 H                 -2.93070500   -4.64771600   -3.21758600
 C                 -2.31081400   -4.89075600   -0.74875100
 H                 -1.22963800   -4.83087700   -0.89444300
 H                 -2.52316300   -4.85357200    0.32204600
 H                 -2.65520700   -5.85520400   -1.13622800
 C                 -6.85538400   -1.18539300   -0.02442800
 H                 -7.09371000   -2.25066800    0.06083600
 H                 -7.21707900   -0.68615900    0.87677100
 H                 -7.41584100   -0.80188500   -0.88389600
 C                 -5.37512600   -0.97140500   -0.20803600
 C                 -4.64803400   -0.43584900    0.77386500
 H                 -5.11480700   -0.14856600    1.71135800
 H                 -3.58038100   -0.26014300    0.69473100



