trsh: scan_qualitiy_check

[NellyMitnik]

Describe the bug I was running CBS-QB3 calculation for some species. The last species that appears in arc.log was this one: [O]C=CC=C=CO : Species C5H5O2[43] is not oriented correctly around pivots [3, 4], searching for a better conformation...

Traceback (most recent call last):
  File "/home/nellymitnik/Code/ARC/ARC.py", line 69, in <module>
    main()
  File "/home/nellymitnik/Code/ARC/ARC.py", line 65, in main
    arc_object.execute()
  File "/home/nellymitnik/Code/ARC/arc/main.py", line 621, in execute
    skip_nmd=self.skip_nmd,
  File "/home/nellymitnik/Code/ARC/arc/scheduler.py", line 508, in __init__
    self.schedule_jobs()
  File "/home/nellymitnik/Code/ARC/arc/scheduler.py", line 670, in schedule_jobs
    self.check_scan_job(label=label, job=job)
  File "/home/nellymitnik/Code/ARC/arc/scheduler.py", line 2858, in check_scan_job
    original_xyz=self.species_dict[label].final_xyz,
  File "/home/nellymitnik/Code/ARC/arc/job/trsh.py", line 1509, in scan_quality_check
    actions = {'change conformer': conf_xyzs[min_index]}
IndexError: list index out of range

How to reproduce Try running the following input file using main branch at commit:dfe93ddcb3ac12e5f656b71b8b8397031a9e4913

allow_nonisomorphic_2d: true
job_memory: 50
job_types:
  bde: false
  conformers: true
  fine_grid: true
  freq: true
  irc: false
  opt: true
  rotors: true
  sp: true
level_of_theory: CBS-QB3
project: xmr_2045_p_NPS_summary
ts_adapters:
- AutoTST
- heuristics
species:
- adjlist: |
    multiplicity 2
    1  O u0 p2 c0 {5,S} {12,S}
    2  O u1 p2 c0 {6,S}
    3  C u0 p0 c0 {4,S} {6,D} {8,S}
    4  C u0 p0 c0 {3,S} {7,D} {9,S}
    5  C u0 p0 c0 {1,S} {7,D} {10,S}
    6  C u0 p0 c0 {2,S} {3,D} {11,S}
    7  C u0 p0 c0 {4,D} {5,D}
    8  H u0 p0 c0 {3,S}
    9  H u0 p0 c0 {4,S}
    10 H u0 p0 c0 {5,S}
    11 H u0 p0 c0 {6,S}
    12 H u0 p0 c0 {1,S}
  label: C5H5O2(43)

xyx:

C5H5O2[43] optimized at cbs-qb3
O       1.85100000    3.27567300   -1.97364800
O       2.96009800    0.97523700   -0.60482900
C       1.03167200   -0.25672900    0.03651400
C       0.06790000    0.62168800   -0.48165900
C       0.83887700    3.07736700   -1.08949200
C       2.44496000    0.02398400   -0.01787000
C       0.31223100    1.90681000   -0.81496400
H       0.72389500   -1.22877400    0.40681900
H      -0.92792700    0.21675300   -0.66267100
H       0.48194500    3.99563700   -0.63128300
H       3.09396300   -0.70067200    0.50878400
H       2.36769900    2.45075600   -1.97319700

Expected behavior I expect that ARC can catch this type of error and skip the calculation for the problematic species.