I'm not a developer, but from running your input file it seems to be a combination of zcoord and your use of 'Oxygen' instead of 'O' in the geometry section e.g.
Your input was:
start
memory 300 mb
scratch_dir /scratch
ecce_print h2o_ecce.out
echo
geometry
Oxygen 0 0 0
H 0.7 0 0.3
H -0.7 0 0.3
zcoord
angle 2 1 3 120.0 constant
end
end
basis
h library pc-1
o library pc-1
end
scf
thresh 1.0e-6
end
dft
xc b3lyp
end
driver
xyz
end
task dft optimize
which leads to an ecce.out that causes segfaults, whereas
start
memory 300 mb
scratch_dir /scratch
ecce_print h2o_ecce.out
echo
geometry
O 0 0 0
H 0.7 0 0.3
H -0.7 0 0.3
zcoord
angle 2 1 3 120.0 constant
end
end
basis
h library pc-1
o library pc-1
end
scf
thresh 1.0e-6
end
dft
xc b3lyp
end
driver
xyz
end
task dft optimize
works fine. Either the zcoord section or 'Oxygen' on their own are fine, but the combination isn't.
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