<!DOCTYPE cml SYSTEM "dtd/cml.dtd">

<CML>
<HEAD><TITLE></TITLE></HEAD>

<!-- Calculation details -->
<CML.DAT STATUS=INPUT>
    <CML.VAR GLO.ENT=CML.THE.PROGRAM NAME="PROGRAM">MOPAC 93.00</CML.VAR>
    <CML.VAR GLO.ENT=CML.THE.MOPAC-METHOD NAME="METHOD">  PM3  </CML.VAR>
</CML.DAT>

<CML.DAT STATUS=LOG>
    <C.DATE YEAR=1995 MONTH=Aug DAY= 7>
    <CML.VAR GLO.ENT=CML.THE.CPUTIME NAME="CPUTIME" UNITS="SEC">   4.5</CML.VAR>
    <CML.VAR ID="var1" EL.TYPE=INTEGER NAME="Number of Cycles"
        GLO.ENT=CML.THE.NUMB-SCF-CYCLES>   15</CML.VAR>
    <CML.VAR ID="var2" NAME="MOPAC Controls" GLO.ENT=CML.THE.MOPAC-CONTROLS>
 PM3 T=10D EF GEO-OK PRECISE
 benzene.dat
 benzene.dat
    </CML.VAR>
</CML.DAT>

<CML.DAT STATUS=CALC>
    <CML.VAR ID="var3" EL.TYPE=FLOAT NAME="HEAT OF FORMATION" GLO.ENT=CML.THE.DELTAHFORM UNITS=KJ>          0.09785</CML.VAR>
    <CML.VAR ID="var6" EL.TYPE=FLOAT NAME="TOTAL ENERGY" GLO.ENT=CML.THE.TOTENERGY
    UNITS=EV>       -802.82442</CML.VAR>
    <CML.VAR ID="var7" EL.TYPE=FLOAT NAME="ELECTRONIC ENERGY" GLO.ENT=CML.THE.ELECENERGY
    UNITS=EV>      -3171.55435</CML.VAR>
    <CML.VAR ID="var8" EL.TYPE=FLOAT NAME="CORE-CORE REPULSION" GLO.ENT=CML.THE.CORECORE
    UNITS=EV>       2368.72993</CML.VAR>
    <CML.VAR ID="var14" EL.TYPE=FLOAT NAME="IONIZATION  POTENTIAL" GLO.ENT=CML.THE.IONPOT
    >          9.75123</CML.VAR>
    <CML.VAR ID="var17" EL.TYPE=FLOAT NAME="NO. OF FILLED LEVELS"
     GLO.ENT=CML.THE.FILLEDORBS>  15</CML.VAR>

<CML.ARR ID="array1" NAME="Eigenvalues" EL.TYPE=FLOAT GLO.ENT=CML.THE.EIGENVALUES
    SIZE=  30>
 -39.40655 -29.58019 -29.57948 -21.41589 -21.41545 -18.51069 -16.28641 -15.15145
 -14.63753 -14.63707 -13.23539 -12.37624 -12.37574  -9.75138  -9.75123   0.39609
   0.39616   2.86558   3.27282   3.49908   3.49928   3.62904   4.00761   4.00764
   5.01764   5.01778   5.24598   5.24604   6.12655   6.31815
</CML.ARR>

<CML.TAB ID="table1" NAME="NET ATOMIC CHARGES" ROWS= 12 COLUMNS=3 COL.NAMES="ELEMENT CHARGE DENSITY" COL.REFS="CML.COR.NOTATION CML.THE.CHARGE CML.THE.AEDENSITY" COL.TYPES="STRING FLOAT FLOAT">
 C          -0.102123        4.1021
 C          -0.102108        4.1021
 C          -0.102110        4.1021
 C          -0.102118        4.1021
 C          -0.102100        4.1021
 C          -0.102098        4.1021
 H           0.102111        0.8979
 H           0.102105        0.8979
 H           0.102111        0.8979
 H           0.102115        0.8979
 H           0.102097        0.8979
 H           0.102119        0.8979
</CML.TAB>

<CML.ARR ID="array3" EL.TYPE=FLOAT NAME="ATOMIC ORBITAL ELECTRON POPULATIONS"
    SIZE=  30 GLO.ENT=CML.THE.AOEPOPS>
   1.17947   0.95091   0.97175   1.00000   1.17947   0.95090   0.97174   1.00000
   1.17946   0.98215   0.94049   1.00000   1.17946   0.95091   0.97174   1.00000
   1.17946   0.95091   0.97174   1.00000   1.17946   0.98215   0.94049   1.00000
   0.89789   0.89790   0.89789   0.89789   0.89790   0.89788
</CML.ARR>

</CML.DAT>

<CML.MOL NAME="Not supported">

<CML.FORM  MOLWT=" 78.11">
</CML.FORM>

<CML.SYM CONVENTION="SCHOENFLIES" POINTGROUP="D6h ">
</CML.SYM>

<CML.AT NUMBER=  12 ATTREFS="ELSYM X3 Y3 Z3">
 C        0.0000    0.0000    0.0000
 C        1.3911    0.0000    0.0000
 C        2.0867    1.2048    0.0000
 C        1.3912    2.4094    0.0000
 C        0.0000    2.4094    0.0000
 C       -0.6956    1.2048    0.0000
 H       -0.5476   -0.9480   -0.0002
 H        1.9386   -0.9480    0.0002
 H        3.1814    1.2046    0.0002
 H        1.9384    3.3576    0.0002
 H       -0.5470    3.3577    0.0003
 H       -1.7903    1.2045   -0.0003
</CML.AT>

</CML.MOL>

</CML>