Users are always recommended to check the MOL_* file before running USPEX (310/311) calculation.
It checks the following items:
(1) The number of atoms and columns must be consistent;
(2) The topological table must be logical. For the i-th atom, the values must be between 0 and i;
(3) Zmatrix information is calculated according to the topological table. Please DO CHECK the bond lengths and angles and make sure they are defined by a 'real covalent bond';
(4) If you study flexible molecules, you need to modify the last column manually.
If you meet any problem, please send the input to Qiang Zhu.