CCL:G: Gaussian - ONIOM error



 Sent to CCL by: "Kristyna  Kantnerova" [kristyna.kantnerova*empa.ch]
 Hi everyone,
 I prepared a Gaussian input file for an ONIOM calculation from a *.pdb
 file, in the software VMD using the molUP plugin. However, when I submit
 the job, it terminates with an error:
 Error parsing secondary structure:
  QPErr --- A syntax error was detected in the input line.
  N O C H 0
  '
  Last state= "Top"
  TCursr=       101 LCursr=         0
 I didn't find any similar error on Google, would someone please know what
 is missing in the input file? Many thanks!
 **** extract of the input file *****
 %chk=kan_oniom01.chk
 %nprocshared=24
 %mem=8192MB
 # ONIOM(B3LYP/GenECP:Amber=hardfirst) 5d geom=connectivity
 First ONIOM
 0 1 0 1 0 1
  N-N-0.000000(PDBName=N,ResName=PHE,ResNum=10)               0
 32.381001  51.759998  44.515999 L
  C-CA-0.000000(PDBName=CA,ResName=PHE,ResNum=10)             0
 33.618999  51.000999  44.867001 L
  C-C-0.000000(PDBName=C,ResName=PHE,ResNum=10)               0
 34.473000  50.556000  43.678001 L
  O-O-0.000000(PDBName=O,ResName=PHE,ResNum=10)               0
 33.967999  49.882999  42.764999 L
  C-CB-0.000000(PDBName=CB,ResName=PHE,ResNum=10)             0
 33.257000  49.764000  45.672001 L
 ...(lines left out)....
 N-N-0.000000(PDBName=N,ResName=HEM,ResNum=802)              0
 18.964001  17.402000  38.542999 H
  O-O-0.000000(PDBName=O,ResName=HEM,ResNum=802)              0
 18.048519  16.814085  39.545734 H
  N-N-0.000000(PDBName=N,ResName=HEM,ResNum=802)              0
 20.209387  17.594355  38.998669 H
  O-O-0.000000(PDBName=O,ResName=FE,ResNum=803)               0
 20.460312  17.172688  40.469860 H
  1 2 1.0
  2 3 1.0 12 1.0 5 1.0
  3 20 1.0 4 1.0
  4
  5 6 1.0 14 1.0 13 1.0
 ...(lines left out)....
  9636 9637 1.0 9638 1.0
  9637
  9638 9639 1.0
  9639
 N O C H 0
 6-31g**
 ****
 Fe 0
 LANL2dz
 ****
 Fe 0
 LANL2dz
 **** end of the input file****
 P.S. I noticed that ONIOM files have at some rows also a reference on the
 linking atoms, like that (H-HC-0.1  5):
 C-CA--0.25   0   -5.419886   -0.619477   -0.778859 L H-HC-0.1  5
 This is missing in my input file, I have there just the list of atoms
 without this additional info at some rows. Could that be the problem? How
 should I include it there, in case it is needed? I would expect the molUP
 plugin in VMD would do this for me automatically, as its main purpose
 actually is to prepare ONIOM input files. Thank you!