Open berquist opened 9 years ago
Here is the z-matrix produced by Open Babel:
Cu 1
N 1 2.050
N 1 2.050 2 90.000
N 1 2.050 1 45.000 2 180.0
N 1 2.050 2 90.000 3 180.0
H 5 1.060 1 111.000 2 270.0
H 5 1.060 1 111.000 2 30.0
H 5 1.060 1 111.000 2 150.0
H 4 1.060 1 111.000 2 180.0
H 4 1.060 1 111.000 2 180.0
H 4 1.060 1 111.000 2 180.0
H 3 1.060 1 111.000 2 210.0
H 3 1.060 1 111.000 2 330.0
H 3 1.060 1 111.000 2 90.0
H 2 1.060 1 111.000 3 270.0
H 2 1.060 1 111.000 3 30.0
H 2 1.060 1 111.000 3 150.0
This XYZ input:
Produces this z-matrix:
Which leads to this sort of error in Q-Chem:
The generator should probably keep trying new atoms for the last index until it comes up with a non-zero value.