 !  An example file to illustrate the general input file to perform
!  Shoemaker et al.'s SIMOMM scheme.
!
!  Note that the existence of a $LINK group triggers SIMOMM calculation.
!
!  COORD=UNIQUE, if you want to input QM atoms separately from the
!  MM atoms, although the same atoms must still be in $TINXYZ.  The
!  coordinates for the QM atoms will be those of the $DATA group,
!  not what $TINXYZ says.  Note that $DATA must have all the capping
!  hydrogens in it, at the end.
!
!  This particular optimization happens to input a previously
!  optimized geometry, so it runs only the initial NSERCH=0 point:
!  FINAL E=-77.0739142459, 7 ITERS, RMS GRAD= .0000089,
!  MM Energy=8.2680467843, combined QM+MM energy= -77.0607382752
!
 $CONTRL SCFTYP=RHF RUNTYP=optimize MULT=1 EXETYP=RUN
  COORD=UNIQUE NZVAR=33 $END
 $SYSTEM MWORDS=50 $END
 $BASIS GBASIS=N31 NGAUSS=6 $END
 $ZMAT DLC=.T. AUTO=.T. $END
!  The optimized QM part. Note that it MUST include the hydrogens
!  that replace dangling bonds.
 $DATA
Ab initio atoms in QM region
C1 
C           6.0   -.7980989479  -1.1214243765   -.1070524532
C           6.0    .5077499641  -1.1027520491   -.0702239088
H           1.0  -1.3723767399  -2.0367069593   -.1475026326
H           1.0   1.1093101048  -2.0012199099   -.0775923300
H           1.0  -1.3810058083   -.2097263990   -.0989003921
H           1.0   1.0629880755   -.1747785792   -.0300254581
 $END
 $TINXYZ
    13 Cyclopentene, Maseras and Morokuma J. Comp. Chem. 1995, 16, 1170
     1  C     -0.809200   -1.126700   -0.107500     2     2     3    11
     2  C     -1.400300    0.245100   -0.087400     1     1     4     5    6
     3  H     -1.420900   -2.040000   -0.149000     5     1
     4  C     -0.180000    1.163900   -0.012100     1     2     7     8    9
     5  H     -2.049300    0.379500    0.806900     5     2
     6  H     -1.974700    0.435900   -1.021500     5     2
     7  H     -0.214800    1.764100    0.924700     5     4
     8  H     -0.164900    1.842400   -0.894100     5     4
     9  C      1.068700    0.280400   -0.018000     1     4    10    11   12
    10  H      1.688800    0.488300   -0.918500     5     9
    11  C      0.519000   -1.107700   -0.070000     2     1     9    13
    12  H      1.662100    0.432500    0.911300     5     9
    13  H      1.157900   -2.003100   -0.076500     5    11
 $END
!   Because SIMOMM=.T., Shoemaker's SIMOMM scheme is used.
!   IQMATM contains the atoms to be calculated quantum mechanically.
 $LINK SIMOMM=.T. IQMATM(1)=1,11,3,13 $END
!   Due to non-GAMESS input format, each option in TINKEY group
!   must have its own line.
 $TINKEY
parameters d:\programs\WinGAMESS_apr2008\params\mm2.prm
 $END
