#
#Opt TS
#
! optts freq wb97x-d3bj def2-svp def2/J tightscf tightopt
%pal nprocs 8 end
%maxcore 8000
%basis newgto O "ma-def2-svp" end end
%geom calc_hess true end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
 N                  1.72247337    1.64874992   -1.29274265
 O                  2.92757153    1.09547092   -1.03933198
 C                  1.11963989    2.34792806   -0.32645712
 C                  0.92769519    0.93378998   -2.26702245
 H                  0.16331245    2.77694742   -0.64092600
 C                  1.96784907    3.20380243    0.57259600
 H                  1.51019152    0.81801957   -3.19297173
 H                  0.66606254   -0.07047611   -1.88502148
 H                  0.00358802    1.48890278   -2.48532846
 H                  2.44473577    3.99305091   -0.03276243
 H                  1.34724427    3.67673831    1.34593584
 H                  2.76736785    2.62130262    1.04942489
 C                  1.30012639    0.41839990    1.51905957
 C                  0.31896112    0.99796326    0.93261141
 O                  2.31573464    0.01047650    2.00755940
 Li                 3.28563251   -0.26511476    0.15099939
 O                  2.57755546   -1.99858885   -0.34295116
 O                  5.20556294   -0.32464464    0.47165476
 C                  2.14649874   -3.03155219    0.52237145
 H                  1.13626952   -3.38095801    0.24252185
 H                  2.84247606   -3.88939080    0.48731157
 H                  2.12286300   -2.62765017    1.54316146
 C                  2.61261110   -2.37484572   -1.70724674
 H                  1.60478086   -2.65629610   -2.06207940
 H                  2.96994770   -1.51005530   -2.28264323
 H                  3.29575116   -3.22965170   -1.86216337
 C                  5.94224222   -0.81603964   -0.63448837
 H                  6.99977737   -0.97648861   -0.35864032
 H                  5.50150271   -1.77841885   -0.93034385
 H                  5.89421055   -0.11450580   -1.48669514
 C                  5.70545667    0.90429963    0.97258882
 H                  5.66131809    1.69262769    0.20081137
 H                  5.07887864    1.19593753    1.82703239
 H                  6.74910129    0.78774748    1.31553460
 C                 -1.04852898    0.59614442    0.67119158
 C                 -2.03827535    1.55503015    0.37479758
 C                 -1.41598900   -0.76909176    0.68674493
 C                 -3.33818588    1.15750573    0.11457090
 H                 -1.81281215    2.62256793    0.35575152
 C                 -2.71563295   -1.14431620    0.41217411
 H                 -0.68227434   -1.54660049    0.90954865
 C                 -3.70748351   -0.19397762    0.12028684
 N                 -5.07195036   -0.60044010   -0.17047819
 O                 -5.23440760   -1.57600810   -0.87949198
 O                 -5.97584907    0.05695971    0.31030416
 C                 -4.34243048    2.17795286   -0.20887507
 N                 -5.12691533    2.97509461   -0.46154106
 C                 -3.07408100   -2.56692554    0.45837501
 N                 -3.35408953   -3.67822399    0.49446573
*

