%mem=48GB
%nprocshared=24
#p opt=(calcfc,ts,noeigentest,maxstep=5) freq=noraman b3lyp/cc-pvtz scrf=(read,pcm) nosymm empiricaldispersion=gd3bj

Second ts NitroFurantoin second trial

0 1
 C                 1.24600000   -0.57500000    1.76900000
 C                 3.27800000    0.29300000    1.09000000
 C                 2.84500000   -0.75600000    0.06800000
 H                 2.62600000   -0.27100000   -0.88600000
 H                 3.62600000   -1.49900000   -0.08700000
 N                 2.28700000    0.30600000    2.04700000
 H                 2.24600000    0.96400000    2.81000000
 O                 4.27400000    0.96700000    1.06400000
 O                 0.18800000   -0.67900000    2.35100000
 N                 1.65800000   -1.31600000    0.68700000
 N                 0.67800000   -1.96400000   -0.08200000
 H                 1.10200000   -2.71600000   -0.62600000
 H                -0.27500000   -2.52100000   -2.75500000
 H                -0.00600000   -2.35200000    0.56300000
 Cl                1.03900000   -3.30000000   -3.12100000
 O                -0.57500000    0.91800000   -0.13500000
 C                -1.40300000    1.47500000    0.76100000
 C                -2.64500000    0.91000000    0.73800000
 H                -3.47800000    1.18200000    1.36000000
 C                -1.29600000   -0.07100000   -0.74400000
 C                -2.57200000   -0.10400000   -0.24400000
 H                -3.34700000   -0.78600000   -0.54500000
 C                -0.57200000   -0.89800000   -1.66900000
 H                 0.38500000   -0.53300000   -2.03100000
 O                -1.13400000   -1.87100000   -2.23500000
 C                 0.22249800    4.53840000    3.16607400
 C                -1.03477500    4.03425500    3.47032300
 C                -1.56382900    3.03539300    2.67627600
 C                -0.84785700    2.53997400    1.57888000
 C                 0.41599800    3.07469700    1.29324500
 C                 0.95623000    4.07072200    2.08497000
 N                 0.79167600    5.59463400    4.01261500
 H                -1.57423700    4.41992600    4.32002100
 H                -2.53247900    2.62645000    2.92058200
 H                 0.97329900    2.70997500    0.44488800
 H                 1.92803600    4.48768900    1.87544300
 O                 1.90889500    6.00834200    3.73496500
 O                 0.11712300    6.00117100    4.94884800
 
Eps=2.453




