<!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>