I am attempting to determine the transition state structure for the following reaction using the QST2 method on Gaussian 16:
$$\ce{CH3 + N -> HCN + H2 }$$
However, I am struggling to put together my input file. How do I format my z-matrices for multiple reactants and products? Here is what I have so far (though it is not running successfully):
%chk=sample2.chk
%mem=1500MB
#T UB3LYP/6-31G** opt=(qst2, redundant)
CH3 + N -> HCN + H2 reactants
0 3
C
X 1 1.0
H 1 r 2 90.0
H 1 r 2 90.0 3 120.0
H 1 r 2 90.0 3 -120.0
r 1.0828
CH3 + N -> HCN + H2 reactants
0 3
N
CH3 + N -> HCN + H2 products
0 1
C
X 1 1.0
H 1 rh 2 90.0
N 1 rn 2 90.0 3 180.0
rh 1.0587
rn 1.1326
0 1
H
H 1 r
r 0.741
I'm pretty new to this type of calculation on Gaussian so any help would be much appreciated!
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