Updating to 6.6.0 XTB

Currently we use xtb 6.3.3

If we are to update to 6.6.0 we need to modify our mol.sdf files into the correct format for xtb 6.6.0 to calculate and return normal termination

Here is an example mol.sdf file that works on 6.3.3

     RDKit          3D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.1517   -0.3760   -0.5231 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    0.4500    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -0.0561    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -1.3376   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -0.0555   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    0.4342    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    1.4855   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -1.0839    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    0.5726    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -0.0332   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  1  5  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
M  END
$$$$

However, this will not run on xtb 6.6.0

########################################################################
[ERROR] Program stopped due to fatal error
-2- reading geometry input 'mol.sdf' failed
-1- Error: Cannot read topology from connection table
  --> mol.sdf:15:13-15
   |
15 |   1  2  1  0
   |             ^^^ unexpected value
   |
########################################################################
abnormal termination of xtb
ERROR STOP 

Locate the code that generates the mol.sdf input and reproduce the reported failure with xtb 6.6.0. Compare the generated connection table with the format accepted by that version; done when the calculation reaches normal termination while preserving compatibility with the existing workflow.