Output XYZ file


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Vandhana16
You need to move the driver input section before the task line since the input is parsed sequentially.


start hexadecane
title "Hexadecane in 6-13 g basis set"
geometry units au
 C 1.01239 -0.09867 -0.01056
 ...
end
basis
 H library 6-31g
 C library 6-31g
end

driver
 xyz test
 maxiter 200
end

task scf optimize