Subject: ONIOM--help!!

From: Satyan Sharma <satyan<<at>>sun3.oulu.fi>
Date: Wed, 12 May 2004 18:29:56 +0300

Hello everyone,
 Could somebody please explain me why I am getting this error (pasted
 below) while doing ONIOM calculation on a dipeptide. I have a GLY and an
 ASP, with -1 charge. The -CH2COO group is treated at higher level and rest
 at a lower level during optimization(the input file I am using is also
 attached).
 
 INPUT FILE FOR G03#####
 #P ONIOM(B3LYP/STO-3G:UFF)
 # Opt(Redundant,MaxCycle=5000)
 # Gfinput IOP(6/7=3) Test
 # Units(Ang,Deg)
 
 Input file
 
 -1 1 -1 1 0 1
 N       0       0.162   -0.202  0.000 Low
 C       0       1.612   -0.031  -0.000 Low
 C       0       1.985   1.432   -0.000 Low
 O       0       1.137   2.319   -0.000 Low
 H       0       -0.299  -1.179  0.000 Low
 H       0       -0.513  0.641   -0.000 Low
 H       0       2.055   -0.519  0.888 Low
 H       0       2.055   -0.519  -0.888 Low
 N       0       3.274   1.699   -0.000 Low
 C       0       3.780   3.069   -0.000 Low H
 C       0       5.290   3.088   -0.000 Low
 O       0       5.976   2.019   0.000 Low
 C       0       3.191   3.859   1.198 High
 C       0       3.485   5.366   1.241 High
 O       0       3.748   5.964   2.273 High
 O       0       3.442   5.949   0.005 High
 H       0       3.934   0.845   0.000 Low
 H       0       3.455   3.526   -0.953 Low
 H       0       5.755   4.073   -0.000 Low
 H       0       2.096   3.734   1.257 High
 H       0       3.571   3.424   2.145 High

 ########TAIL PART OF LOG FILE################
 Total kinetic energy from orbitals= 2.240279193651D+02
  No NMR shielding tensors so no spin-rotation constants.
  Leave Link  601 at Wed May 12 17:25:01 2004, MaxMem=   65536000 cpu:
 0.7
  (Enter /mnt/mds/irix65_mips64/appl/chem/gaussian/G03RevB.02/g03/l701.exe)
  Compute integral first derivatives.
  ... and contract with generalized density number  0.
  Leave Link  701 at Wed May 12 17:25:02 2004, MaxMem=   65536000 cpu:
 0.5
  (Enter /mnt/mds/irix65_mips64/appl/chem/gaussian/G03RevB.02/g03/l702.exe)
  L702 exits ... SP integral derivatives will be done elsewhere.
  Leave Link  702 at Wed May 12 17:25:03 2004, MaxMem=   65536000 cpu:
 0.0
  (Enter /mnt/mds/irix65_mips64/appl/chem/gaussian/G03RevB.02/g03/l703.exe)
  Compute integral first derivatives, UseDBF=F.
  Integral derivatives from FoFDir, PRISM(SPDF).
  Symmetry not used in FoFDir.
  MinBra= 0 MaxBra= 1 Meth= 1.
  IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0
 JSym2E=0.
  Leave Link  703 at Wed May 12 17:25:07 2004, MaxMem=   65536000 cpu:
 4.4
  (Enter /mnt/mds/irix65_mips64/appl/chem/gaussian/G03RevB.02/g03/l716.exe)
  Dipole        =-5.39674186D+00 2.07643714D+00-1.81199740D-01
  ***** Axes restored to original set *****
  Cartesian Forces:  Max     0.179041031 RMS     0.030117320
  Leave Link  716 at Wed May 12 17:25:08 2004, MaxMem=   65536000 cpu:
 0.0
  (Enter /mnt/mds/irix65_mips64/appl/chem/gaussian/G03RevB.02/g03/l120.exe)
  SvSCFP is copying densities from files   528 and   530 to   603.
  ONIOM: saving gridpoint  2
  ONIOM: restoring gridpoint 17
  ONIOM: generating point  1 -- low level on model system.
  Generating MM parameters for model system.
  I=   16 IAn=  8 Valence=12.
           JB=  1 J=   14 IAn=  6 IBT=12 Dist= 1.37D+00
  Include all MM classes
  MMInit generated parameter data with length LenPar=  1175.
  Leave Link  120 at Wed May 12 17:25:14 2004, MaxMem=   65536000 cpu:
 3.9
  (Enter /mnt/mds/irix65_mips64/appl/chem/gaussian/G03RevB.02/g03/l301.exe)
  Standard basis: VSTO-3G (5D, 7F)
  AO basis set in the form of general basis input:
  10 0
  S   3 1.00       0.000000000000
       0.3425250914D+01  0.1543289673D+00
       0.6239137298D+00  0.5353281423D+00
       0.1688554040D+00  0.4446345422D+00
  ****
  13 0
  SP   3 1.00       0.000000000000
       0.2941249355D+01 -0.9996722919D-01  0.1559162750D+00
       0.6834830964D+00  0.3995128261D+00  0.6076837186D+00
       0.2222899159D+00  0.7001154689D+00  0.3919573931D+00
  ****
  14 0
  SP   3 1.00       0.000000000000
       0.2941249355D+01 -0.9996722919D-01  0.1559162750D+00
       0.6834830964D+00  0.3995128261D+00  0.6076837186D+00
       0.2222899159D+00  0.7001154689D+00  0.3919573931D+00
  ****
  15 0
  SP   3 1.00       0.000000000000
       0.5033151319D+01 -0.9996722919D-01  0.1559162750D+00
       0.1169596125D+01  0.3995128261D+00  0.6076837186D+00
       0.3803889600D+00  0.7001154689D+00  0.3919573931D+00
  ****
  16 0
  SP   3 1.00       0.000000000000
       0.5033151319D+01 -0.9996722919D-01  0.1559162750D+00
       0.1169596125D+01  0.3995128261D+00  0.6076837186D+00
       0.3803889600D+00  0.7001154689D+00  0.3919573931D+00
  ****
  20 0
  S   3 1.00       0.000000000000
       0.3425250914D+01  0.1543289673D+00
       0.6239137298D+00  0.5353281423D+00
       0.1688554040D+00  0.4446345422D+00
  ****
  21 0
  S   3 1.00       0.000000000000
       0.3425250914D+01  0.1543289673D+00
       0.6239137298D+00  0.5353281423D+00
       0.1688554040D+00  0.4446345422D+00
  ****
 
  The combination of multiplicity 1 and    23 electrons is impossible.
  Error termination via Lnk1e in
 /mnt/mds/irix65_mips64/appl/chem/gaussian/G03RevB.02/g03/l301.exe at
  Wed May 12 17:25:14 2004.
  Job cpu time:  0 days  0 hours  0 minutes 43.1 seconds.
  File lengths (MBytes):  RWF=     24 Int=      0 D2E=      0 Chk=      7
 Scr=      1
 
 real 48.282
 user 28.808
 sys  14.557