<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170514</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.3907"
                        y3="-2.5006"
                        z3="-0.0960"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.2618"
                        y3="2.7792"
                        z3="-1.5639"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.0675"
                        y3="-2.5128"
                        z3="0.6490"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.7126"
                        y3="2.5991"
                        z3="-0.7672"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.5290"
                        y3="-0.9887"
                        z3="0.0209"/>
                  <atom elementType="C" id="a6" x3="4.1519" y3="0.4254" z3="0.0794"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.5753"
                        y3="-1.1261"
                        z3="-1.1913"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.5791"
                        y3="-2.1229"
                        z3="0.0131"/>
                  <atom elementType="C" id="a9" x3="5.1002" y3="0.6340" z3="1.2646"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2272"
                        y3="-0.4759"
                        z3="-0.9880"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.6623"
                        y3="2.0566"
                        z3="1.2792"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.1762"
                        y3="-1.1979"
                        z3="-0.4428"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.5183"
                        y3="-2.1306"
                        z3="-1.1853"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.0650"
                        y3="-0.5756"
                        z3="-0.2636"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.0732"
                        y3="0.8501"
                        z3="-1.3591"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.2343"
                        y3="0.7603"
                        z3="-0.6335"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.1621"
                        y3="1.4740"
                        z3="-1.1823"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.1876"
                        y3="-1.3402"
                        z3="0.3172"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.6341"
                        y3="2.2597"
                        z3="2.4307"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.5387"
                        y3="1.4289"
                        z3="-0.4506"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.4920"
                        y3="-0.6715"
                        z3="0.5004"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.6612"
                        y3="0.6643"
                        z3="0.1300"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.5641"
                        y3="-1.3852"
                        z3="1.0492"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.9027"
                        y3="1.2864"
                        z3="0.3086"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.7995"
                        y3="-0.7615"
                        z3="1.2253"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.9685"
                        y3="0.5715"
                        z3="0.8559"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.9409"
                        y3="-1.1252"
                        z3="0.9395"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.6831"
                        y3="0.6393"
                        z3="-0.8560"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.3530"
                        y3="1.1704"
                        z3="0.1608"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.4216"
                        y3="-2.1858"
                        z3="-1.4334"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.0464"
                        y3="-0.7071"
                        z3="-2.0911"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.0512"
                        y3="-3.0854"
                        z3="0.0379"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.1712"
                        y3="-2.0966"
                        z3="0.9343"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.5692"
                        y3="0.4338"
                        z3="2.2027"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.9406"
                        y3="-0.0655"
                        z3="1.2071"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.8430"
                        y3="2.7795"
                        z3="1.3670"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.1782"
                        y3="2.2635"
                        z3="0.3343"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.2079"
                        y3="-2.9780"
                        z3="-1.1119"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.9704"
                        y3="-2.2307"
                        z3="-2.1266"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.1195"
                        y3="-1.2180"
                        z3="-1.2288"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.9047"
                        y3="1.3992"
                        z3="-1.7936"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.4845"
                        y3="1.5748"
                        z3="2.3523"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.1423"
                        y3="2.0886"
                        z3="3.3936"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.0211"
                        y3="3.2835"
                        z3="2.4239"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.4081"
                        y3="-2.8969"
                        z3="0.2817"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.4599"
                        y3="-2.4254"
                        z3="1.3460"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.0618"
                        y3="2.3244"
                        z3="0.0291"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.5924"
                        y3="3.0829"
                        z3="-1.9156"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.6309"
                        y3="-1.3158"
                        z3="1.6512"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.9314"
                        y3="1.0548"
                        z3="0.9941"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a45" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
               </bondArray>
               <formula concise="C 22 H 24 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.2329999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24O4/c1-3-5-8-13(4-2)11-14-12-17(23)18-19(20(14)24)22(26)16-10-7-6-9-15(16)21(18)25/h6-7,9-10,12-13,23-24H,3-5,8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,11,8,9,26,25,6,24,23,7,15,5,10,22,21,17,16,14,12,20,18,2,1,4,3/CRV:6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1CCCCCC3CC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s1s10;s8;s12;s10;s14;s2s15s16;s3s14;s11;s4s16;s18;s20s21;s21;s22;s23;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s13;s15;s19;s19;s19;s1;s23;s24;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12447.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000170514.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170514</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 18 19 19 19 20 21 21 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">12 45 17 48 18 20 6 7 8 27 9 28 29 10 30 31 13 32 33 11 34 35 12 15 19 36 37 14 38 39 40 16 18 17 41 17 20 21 42 43 44 22 22 23 24 25 46 26 47 26 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.365 0.9684 1.3635 0.9724 1.2245 1.2247 1.5463 1.5485 1.5457 1.0992 1.5322 1.0968 1.0954 1.5105 1.0978 1.0987 1.5226 1.098 1.0954 1.5297 1.0964 1.0949 1.3868 1.3855 1.5204 1.0962 1.0963 1.4 1.095 1.0937 1.0937 1.3965 1.4772 1.3952 1.0871 1.4001 1.4771 1.4772 1.0947 1.0947 1.0945 1.4771 1.3965 1.4 1.4001 1.3951 1.0867 1.3952 1.0867 1.3935 1.0862 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">12 17 6 6 6 7 7 8 5 5 5 9 9 28 5 5 5 10 10 30 5 5 5 13 13 32 6 6 6 11 11 34 7 7 12 9 9 9 19 19 36 1 1 10 8 8 8 38 38 39 12 12 16 10 10 17 14 14 17 2 2 15 3 3 14 11 11 11 42 42 43 4 4 16 18 18 22 20 20 21 21 21 25 22 22 26 23 23 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">45 48 7 8 27 8 27 27 9 28 29 28 29 29 10 30 31 30 31 31 13 32 33 32 33 33 11 34 35 34 35 35 12 15 15 19 36 37 36 37 37 10 14 14 38 39 40 39 40 40 16 18 18 17 41 41 17 20 20 15 16 16 14 21 21 42 43 44 43 44 44 16 22 22 22 23 23 21 24 24 25 46 46 26 47 47 26 49 49 25 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">111.1013 109.6306 111.0299 113.4256 107.3051 110.4479 108.2799 106.0554 113.7718 109.9493 109.3285 109.4763 107.5371 106.4974 113.9618 110.152 110.0713 108.6779 109.1935 104.3323 115.2611 108.4496 110.204 108.0531 109.1843 105.1842 111.1882 109.7095 110.3316 109.8535 108.2153 107.4581 120.3456 118.3673 121.2871 111.4896 109.8423 109.8901 109.2069 109.0741 107.2363 118.5321 122.0734 119.3944 109.8539 111.644 111.4789 107.5984 107.5912 108.512 119.9211 119.6041 120.4748 119.5014 120.3618 120.1344 119.9101 120.4815 119.6084 117.2161 122.798 119.986 121.8461 119.109 119.0448 111.0209 110.9871 110.2579 108.3128 108.0653 108.0904 121.7273 119.2307 119.042 120.4704 119.6071 119.9224 120.4864 119.6046 119.909 119.9812 121.4398 118.579 119.9834 121.429 118.5876 120.1052 119.9442 119.9506 120.0988 119.9411 119.9601</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="137">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">45 45 48 48 7 7 7 8 8 8 27 27 27 6 6 6 8 8 8 27 27 27 6 6 6 7 7 7 27 27 27 5 5 5 28 28 28 29 29 29 5 5 30 30 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 15 15 7 7 12 12 9 9 9 36 36 36 37 37 37 1 1 10 10 12 12 18 18 12 12 16 16 10 10 41 41 14 14 20 20 14 14 17 17 3 3 14 14 4 4 16 16 18 18 23 23 18 18 22 22 20 20 21 21 21 21 46 46 22 22 47 47 23 23 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">12 12 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 19 19 19 19 19 19 19 19 19 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">10 14 15 16 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 13 32 33 13 32 33 13 32 33 11 34 35 11 34 35 11 34 35 12 15 12 15 12 15 38 39 40 38 39 40 38 39 40 19 36 37 19 36 37 19 36 37 1 14 1 14 17 41 17 41 42 43 44 42 43 44 42 43 44 16 18 16 18 17 20 17 20 3 21 3 21 2 16 2 16 2 15 2 15 4 22 4 22 22 23 22 23 21 24 21 24 20 24 20 24 25 46 25 46 26 47 26 47 26 49 26 49 25 50 25 50 24 50 24 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">179.3325 -0.6111 -0.1414 179.8874 179.5447 -57.2623 59.3182 -55.3919 67.8011 -175.6184 61.3962 -175.4109 -58.8303 -77.4758 160.0853 45.5771 155.8033 33.3645 -81.1438 40.0807 -82.3581 163.1336 -62.4564 176.3016 61.6568 62.9192 -58.3229 -172.9676 -179.9745 58.7834 -55.8614 -179.0032 -57.2829 60.9199 57.5461 179.2664 -62.5308 -57.7722 63.9481 -177.8492 -90.0014 90.0176 33.2424 -146.7386 146.4688 -33.5122 -178.8154 -59.5328 62.0158 -57.3587 61.9239 -176.5275 56.538 175.8206 -62.6308 -178.431 60.3746 -57.3716 59.9326 -61.2617 -179.008 -57.1077 -178.3021 63.9516 0.0778 -179.977 -179.9417 0.0035 179.9725 0.5479 -0.0084 -179.433 60.4409 -60.0855 -179.8271 -177.9953 61.4783 -58.2633 -61.0933 178.3803 58.6387 179.953 -0.035 0.0099 -179.9782 -0.0183 179.9663 179.9697 -0.0458 -0.0882 -179.9803 179.9238 0.0316 -179.9722 -0.0002 -0.5463 179.4258 179.9838 0.0134 -0.0008 -179.9713 -179.9846 0.0382 0.0 -179.9772 -179.9049 0.0764 -0.0098 179.9715 -179.9941 0.0215 -0.0163 179.9993 0.0029 179.9872 -179.9783 0.006 -179.9807 0.0214 0.0006 -179.9973 179.9794 -0.0146 -0.005 -179.999 -0.0083 -179.9973 179.9896 0.0007 -0.0027 -179.9962 179.9915 -0.002 0.0094 -179.9971 179.9983 -0.0082</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">291</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 16885 LenP2D= 51644.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 308 RedAO= T EigKep= 1.22D-04 NBF= 308</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 291</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="144">0.00231 0.00240 0.00328 0.00372 0.00431 0.00469 0.00496 0.00560 0.01063 0.01159 0.01330 0.01540 0.01603 0.01655 0.01770 0.01819 0.01907 0.01928 0.02099 0.02116 0.02120 0.02122 0.02136 0.02157 0.02160 0.02166 0.02169 0.02185 0.02215 0.02248 0.03224 0.03271 0.03341 0.03494 0.03551 0.04266 0.04625 0.04728 0.04743 0.04808 0.04864 0.05192 0.05268 0.05446 0.05542 0.05613 0.05615 0.08388 0.08427 0.08635 0.08812 0.09127 0.11100 0.12241 0.12268 0.12397 0.12547 0.12877 0.14435 0.15402 0.15861 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16009 0.16017 0.16064 0.16347 0.17201 0.18127 0.21069 0.21743 0.21925 0.22001 0.22003 0.22051 0.22323 0.22671 0.23059 0.23751 0.24497 0.24606 0.25000 0.25004 0.25051 0.25537 0.26130 0.26706 0.27641 0.27959 0.28377 0.29282 0.29538 0.30233 0.30525 0.31267 0.31634 0.33478 0.33774 0.33854 0.33904 0.33938 0.34060 0.34085 0.34112 0.34127 0.34217 0.34234 0.34236 0.34261 0.34276 0.34290 0.34352 0.34388 0.34523 0.34702 0.35022 0.35183 0.35200 0.35253 0.35275 0.35675 0.37815 0.40649 0.41418 0.41939 0.43233 0.44035 0.45664 0.45791 0.46088 0.46351 0.46536 0.47672 0.50194 0.52787 0.52972 0.63624 0.82392 0.92246 0.98777</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.31398318D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00134943 0.00000110 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000066 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="281">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000226 0.000025 0.006143 0.001350</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.167973e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 18 19 19 19 20 21 21 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">12 45 17 48 18 20 6 7 8 27 9 28 29 10 30 31 13 32 33 11 34 35 12 15 19 36 37 14 38 39 40 16 18 17 41 17 20 21 42 43 44 22 22 23 24 25 46 26 47 26 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.372 1.0535 1.3932 0.9925 1.3051 1.2731 1.5513 1.5681 1.5561 1.1094 1.5462 1.1107 1.1097 1.5118 1.1064 1.1066 1.5462 1.1086 1.1075 1.5463 1.1103 1.109 1.4347 1.3991 1.5439 1.1093 1.1096 1.434 1.1054 1.1056 1.1055 1.4444 1.4667 1.4279 1.0992 1.42 1.4884 1.4735 1.1066 1.1064 1.1056 1.5047 1.4238 1.4192 1.4161 1.4072 1.0941 1.409 1.0945 1.4196 1.0951 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">12 17 6 6 6 7 7 8 5 5 5 9 9 28 5 5 5 10 10 30 5 5 5 13 13 32 6 6 6 11 11 34 7 7 12 9 9 9 19 19 36 1 1 10 8 8 8 38 38 39 12 12 16 10 10 17 14 14 17 2 2 15 3 3 14 11 11 11 42 42 43 4 4 16 18 18 22 20 20 21 21 21 25 22 22 26 23 23 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">45 48 7 8 27 8 27 27 9 28 29 28 29 29 10 30 31 30 31 31 13 32 33 32 33 33 11 34 35 34 35 35 12 15 15 19 36 37 36 37 37 10 14 14 38 39 40 39 40 40 16 18 18 17 41 41 17 20 20 15 16 16 14 21 21 42 43 44 43 44 44 16 22 22 22 23 23 21 24 24 25 46 46 26 47 47 26 49 49 25 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">106.1556 110.2501 111.1954 113.6063 108.0059 110.3055 106.7752 106.5877 114.537 109.6849 108.6644 109.2231 108.2632 106.1224 113.3785 107.6267 109.3618 108.6948 109.6141 108.0109 115.5109 108.0705 108.8396 109.1245 108.9153 105.9585 112.8742 109.2788 110.1541 109.1888 108.8206 106.3081 119.926 122.7416 117.3314 112.975 109.1427 109.166 109.5256 109.5563 106.2516 117.6947 121.5854 120.7189 110.496 111.8187 111.6884 107.3276 107.461 107.8385 121.0702 117.6476 121.2821 122.985 118.2976 118.7174 117.3133 120.1729 122.5137 119.4754 119.9465 120.5781 120.4155 120.0965 119.488 111.0343 110.9484 111.5456 107.5761 107.7828 107.7807 123.3951 119.3885 117.2163 119.8297 119.928 120.2423 122.0101 118.7155 119.2743 119.9763 118.323 121.7007 120.3528 117.9235 121.7237 119.9222 120.0829 119.9949 120.232 119.9236 119.8443</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="136">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">45 45 48 48 7 7 7 8 8 8 27 27 27 6 6 6 8 8 8 27 27 27 6 6 6 7 7 7 27 27 27 5 5 5 28 28 28 29 29 29 5 5 30 30 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 15 15 7 7 12 12 9 9 9 36 36 36 37 37 37 1 1 10 10 12 12 18 18 12 12 16 16 10 10 41 41 14 14 20 20 14 14 17 17 3 3 14 14 4 4 16 16 18 18 23 23 18 18 22 22 20 20 21 21 21 21 46 46 22 22 47 47 23 23 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">12 12 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 19 19 19 19 19 19 19 19 19 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">10 14 15 16 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 13 32 33 13 32 33 13 32 33 11 34 35 11 34 35 11 34 35 12 15 12 15 12 15 38 39 40 38 39 40 38 39 40 19 36 37 19 36 37 19 36 37 1 14 1 14 17 41 17 41 42 43 44 42 43 44 42 43 44 16 18 16 18 17 20 17 20 3 21 3 21 2 16 2 16 2 15 2 15 4 22 4 22 22 23 22 23 21 24 21 24 20 24 20 24 25 46 25 46 26 47 26 47 26 49 26 49 25 50 25 50 24 50 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">-179.5511 0.0799 -0.0843 179.9561 174.7825 -62.0072 53.5964 -60.0713 63.139 178.7426 57.9398 -178.8499 -63.2462 -68.8739 170.8776 53.7785 164.1521 43.9037 -73.1955 48.7182 -71.5303 171.3706 -60.4963 176.9864 62.3472 65.1245 -57.3928 -172.032 -179.3236 58.1591 -56.4801 -173.3997 -51.6981 64.7421 63.142 -175.1564 -58.7162 -51.9933 69.7083 -173.8515 -75.8278 103.7969 43.8124 -136.5629 161.6596 -18.7158 -179.5045 -60.0224 60.9308 -57.5496 61.9325 -177.1144 57.6922 177.1743 -61.8726 -179.4344 58.463 -57.2757 58.8132 -63.2894 -179.0281 -56.8277 -178.9303 65.331 -1.2067 179.1589 179.1487 -0.4857 -178.9996 1.0032 0.6342 -179.363 59.8695 -59.7111 -179.8902 -178.2429 62.1765 -58.0026 -62.0701 178.3493 58.1702 -179.5992 0.3282 0.0208 179.9481 0.3137 -179.7688 -179.6111 0.3065 -0.2762 179.7417 179.651 -0.3311 179.7341 -0.3065 -0.2687 179.6907 179.7788 -0.1804 -0.1366 179.9042 179.9223 -0.1126 -0.1645 179.8005 -179.8219 0.1865 0.1603 -179.8313 179.9126 -0.0477 -0.0539 179.9858 0.0287 179.9888 -179.9797 -0.0196 179.9903 -0.0188 -0.0013 179.9897 179.9869 -0.0136 0.0255 -179.9751 0.0164 -179.9855 -179.9742 0.0238 -0.0106 179.9807 179.99 -0.0187 -0.0106 179.9981 179.9913</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.3907"
                                 y3="-2.5006"
                                 z3="-0.0960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.2618"
                                 y3="2.7792"
                                 z3="-1.5639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.0675"
                                 y3="-2.5128"
                                 z3="0.6490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.7126"
                                 y3="2.5991"
                                 z3="-0.7672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.5290"
                                 y3="-0.9887"
                                 z3="0.0209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="4.1519" y3="0.4254" z3="0.0794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.5753"
                                 y3="-1.1261"
                                 z3="-1.1913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.5791"
                                 y3="-2.1229"
                                 z3="0.0131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="5.1002" y3="0.6340" z3="1.2646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.2272"
                                 y3="-0.4759"
                                 z3="-0.9880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.6623"
                                 y3="2.0566"
                                 z3="1.2792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.1762"
                                 y3="-1.1979"
                                 z3="-0.4428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.5183"
                                 y3="-2.1306"
                                 z3="-1.1853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.0650"
                                 y3="-0.5756"
                                 z3="-0.2636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.0732"
                                 y3="0.8501"
                                 z3="-1.3591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.2343"
                                 y3="0.7603"
                                 z3="-0.6335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.1621"
                                 y3="1.4740"
                                 z3="-1.1823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.1876"
                                 y3="-1.3402"
                                 z3="0.3172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.6341"
                                 y3="2.2597"
                                 z3="2.4307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.5387"
                                 y3="1.4289"
                                 z3="-0.4506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.4920"
                                 y3="-0.6715"
                                 z3="0.5004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.6612"
                                 y3="0.6643"
                                 z3="0.1300">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.5641"
                                 y3="-1.3852"
                                 z3="1.0492">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.9027"
                                 y3="1.2864"
                                 z3="0.3086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.7995"
                                 y3="-0.7615"
                                 z3="1.2253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.9685"
                                 y3="0.5715"
                                 z3="0.8559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.9409"
                                 y3="-1.1252"
                                 z3="0.9395">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.6831"
                                 y3="0.6393"
                                 z3="-0.8560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.3530"
                                 y3="1.1704"
                                 z3="0.1608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.4216"
                                 y3="-2.1858"
                                 z3="-1.4334">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.0464"
                                 y3="-0.7071"
                                 z3="-2.0911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.0512"
                                 y3="-3.0854"
                                 z3="0.0379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.1712"
                                 y3="-2.0966"
                                 z3="0.9343">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.5692"
                                 y3="0.4338"
                                 z3="2.2027">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a35"
                                 x3="5.9406"
                                 y3="-0.0655"
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.8430"
                                 y3="2.7795"
                                 z3="1.3670">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.1782"
                                 y3="2.2635"
                                 z3="0.3343">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.2079"
                                 y3="-2.9780"
                                 z3="-1.1119">
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                           </atom>
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                                 y3="-2.2307"
                                 z3="-2.1266">
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                                 id="a40"
                                 x3="6.1195"
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                                 z3="-1.2288">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.9047"
                                 y3="1.3992"
                                 z3="-1.7936">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.4845"
                                 y3="1.5748"
                                 z3="2.3523">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
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                                 y3="2.0886"
                                 z3="3.3936">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.0211"
                                 y3="3.2835"
                                 z3="2.4239">
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                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.4081"
                                 y3="-2.8969"
                                 z3="0.2817">
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                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.4599"
                                 y3="-2.4254"
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.0618"
                                 y3="2.3244"
                                 z3="0.0291">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.5924"
                                 y3="3.0829"
                                 z3="-1.9156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.6309"
                                 y3="-1.3158"
                                 z3="1.6512">
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.9314"
                                 y3="1.0548"
                                 z3="0.9941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a45" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 24 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.2329999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24O4/c1-3-5-8-13(4-2)11-14-12-17(23)18-19(20(14)24)22(26)16-10-7-6-9-15(16)21(18)25/h6-7,9-10,12-13,23-24H,3-5,8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,11,8,9,26,25,6,24,23,7,15,5,10,22,21,17,16,14,12,20,18,2,1,4,3/CRV:6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1CCCCCC3CC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s1s10;s8;s12;s10;s14;s2s15s16;s3s14;s11;s4s16;s18;s20s21;s21;s22;s23;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s13;s15;s19;s19;s19;s1;s23;s24;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3793366 0.0951479 0.0854829</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="214">-0.12745 -0.08173 -0.05405 -0.03212 0.01030 0.02355 0.02617 0.07204 0.07877 0.08240 0.09285 0.09866 0.09944 0.10336 0.11199 0.12142 0.12246 0.12451 0.12973 0.13587 0.13982 0.14276 0.15326 0.15570 0.15894 0.16053 0.16387 0.16851 0.17342 0.17714 0.18287 0.18454 0.18732 0.19361 0.19749 0.19949 0.20229 0.20809 0.21107 0.21451 0.21581 0.21968 0.22612 0.23159 0.23585 0.23767 0.24086 0.24922 0.25604 0.25886 0.26559 0.27074 0.27464 0.27844 0.28018 0.28197 0.28702 0.29059 0.29913 0.30424 0.30674 0.31132 0.31646 0.32218 0.32617 0.32914 0.33050 0.33975 0.34322 0.34763 0.35411 0.35715 0.36267 0.36444 0.36696 0.37155 0.37380 0.37880 0.38587 0.38881 0.39232 0.39528 0.40179 0.40457 0.41235 0.41803 0.42488 0.43046 0.43705 0.44547 0.45265 0.45658 0.46236 0.46976 0.47963 0.48948 0.49670 0.49924 0.51011 0.51323 0.51352 0.52695 0.53065 0.53618 0.55158 0.55321 0.56590 0.57913 0.58376 0.59489 0.59709 0.59979 0.61084 0.62078 0.62548 0.63438 0.65078 0.66604 0.67369 0.68944 0.70062 0.70991 0.71324 0.74591 0.75444 0.76880 0.78732 0.80231 0.80506 0.82975 0.83951 0.84549 0.86026 0.86487 0.87510 0.88524 0.90622 0.91005 0.92397 0.93390 0.93946 0.95067 0.95367 0.95767 0.98698 0.99215 0.99783 1.01899 1.02990 1.03498 1.04146 1.04966 1.06316 1.06968 1.08628 1.09294 1.09904 1.10727 1.11825 1.11945 1.12749 1.13219 1.14960 1.15875 1.17014 1.18068 1.18166 1.20339 1.20535 1.21482 1.22076 1.22512 1.26786 1.27114 1.27238 1.28447 1.28460 1.32869 1.35482 1.39005 1.40540 1.48878 1.50356 1.55638 1.64206 1.70890 1.75018 1.79797 22.26356 22.43123 22.50402 22.50803 22.55455 22.56690 22.57805 22.58810 22.61146 22.62657 22.65083 22.66031 22.68416 22.69342 22.69790 22.70195 22.71913 22.73365 22.74283 22.76135 22.80937 22.84189 41.50975 41.53301 41.54690 41.58602</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="308">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="308">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
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                                 x3="-6.756572"
                                 y3="1.209617"
                                 z3="1.312439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a45" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 24 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.2329999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24O4/c1-3-5-8-13(4-2)11-14-12-17(23)18-19(20(14)24)22(26)16-10-7-6-9-15(16)21(18)25/h6-7,9-10,12-13,23-24H,3-5,8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,11,8,9,26,25,6,24,23,7,15,5,10,22,21,17,16,14,12,20,18,2,1,4,3/CRV:6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1CCCCCC3CC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s1s10;s8;s12;s10;s14;s2s15s16;s3s14;s11;s4s16;s18;s20s21;s21;s22;s23;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s13;s15;s19;s19;s19;s1;s23;s24;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 5.600383 0.000000 2.474765 6.115493 0.000000 6.151620 2.684097 5.531518 0.000000 3.270284 5.864348 5.563803 7.499481 0.000000 4.425362 5.550172 6.448899 7.393984 1.551284 0.000000 2.828315 4.990837 5.153532 6.712519 1.568107 2.573797 0.000000 4.183990 7.311344 6.574193 9.003571 1.556142 2.600277 2.564012 0.000000 5.359341 6.749368 7.201317 8.397560 2.605623 1.546171 3.978826 3.153283 0.000000 2.402208 3.736487 4.231282 5.220933 2.574065 3.165032 1.511785 3.909654 4.543791 0.000000 6.581471 6.872793 8.208511 8.563683 3.975880 2.576869 5.140959 4.619540 1.546272 5.475650 0.000000 1.372027 4.228927 2.796570 4.935732 3.295860 4.086747 2.551086 4.555242 5.215664 1.434718 6.215172 0.000000 5.402995 7.715998 7.857707 9.728819 2.623863 3.177760 3.167885 1.546156 3.812067 4.640496 5.021208 5.582504 0.000000 2.449476 3.731166 2.406743 3.720430 4.590851 5.117477 3.873181 5.938369 6.162304 2.493351 6.943236 1.434023 6.955929 0.000000 3.662026 2.436664 5.030900 4.380269 3.552616 3.598138 2.555604 4.942863 5.002215 1.399143 5.582968 2.420606 5.421276 2.809689 0.000000 3.766661 2.435660 3.721373 2.433522 5.235330 5.414587 4.424004 6.693700 6.523596 2.912375 7.033380 2.506160 7.519458 1.444440 2.473480 0.000000 4.208100 1.393169 4.853167 2.955438 4.782715 4.734158 3.880967 6.244024 5.981167 2.484282 6.377637 2.836305 6.825317 2.446457 1.427862 1.420005 0.000000 2.836237 4.970731 1.305074 4.226495 5.594057 6.247603 5.030935 6.819150 7.113775 3.810811 7.944717 2.481825 7.989704 1.466662 4.275137 2.537239 3.806784 0.000000 7.692007 8.286326 9.188613 9.794749 5.179828 3.957503 6.501688 5.580118 2.576505 6.875890 1.543931 7.472290 6.018113 8.168760 7.064289 8.332735 7.792587 9.025810 0.000000 4.991679 2.915867 4.259345 1.273113 6.674096 6.763260 5.912102 8.147810 7.764257 4.400611 8.124014 3.863346 8.999434 2.542205 3.854012 1.488384 2.550242 2.954282 9.343407 0.000000 4.309600 5.234242 2.408916 3.699279 6.946783 7.439595 6.368503 8.236878 8.257879 5.031899 8.920449 3.831683 9.384697 2.539627 5.196769 2.942390 4.361049 1.473458 9.961134 2.561701 0.000000 5.158146 4.414659 3.692315 2.401042 7.385015 7.646860 6.715768 8.793324 8.529292 5.249148 8.991883 4.336906 9.809671 2.903922 5.025544 2.554972 3.882187 2.507033 10.095813 1.504683 1.423761 0.000000 5.175514 6.630707 2.837726 4.866007 8.024295 8.602120 7.534776 9.219411 9.307921 6.290267 10.009849 4.986116 10.455213 3.835748 6.575508 4.361515 5.779850 2.504319 10.939855 3.857512 1.419160 2.465043 0.000000 6.541369 5.317299 4.858585 2.812959 8.772754 8.961324 8.116887 10.195269 9.787415 6.637871 10.141136 5.752963 11.209801 4.320032 6.309481 3.846406 5.058463 3.799399 11.187416 2.513367 2.450371 1.416120 2.831018 0.000000 6.549087 7.252289 4.244379 5.073982 9.308305 9.779259 8.797154 10.556319 10.463652 7.478968 11.043997 6.249230 11.769215 4.987058 7.591609 5.215217 6.617289 3.794005 11.945557 4.343701 2.447432 2.839376 1.407220 2.452519 0.000000 7.133975 6.686113 5.079137 4.221779 9.639527 9.938237 9.051564 10.995712 10.679433 7.626497 11.102572 6.569660 12.111078 5.179970 7.475873 5.005900 6.312336 4.297897 12.058758 3.815389 2.824440 2.450951 2.447176 1.408983 1.419635 0.000000 2.648801 6.038391 4.770044 7.302021 1.109352 2.168194 2.166511 2.153579 2.819372 2.701834 4.215967 2.919775 3.534080 4.148342 3.828765 4.998357 4.840949 4.934805 5.262430 6.362801 6.297309 6.879533 7.267013 8.254136 8.571849 9.007412 0.000000 5.187230 5.656926 7.305833 7.797459 2.191128 1.110739 2.829824 2.876580 2.180660 3.588640 2.845064 4.752960 2.869996 5.790390 3.787922 5.926042 5.021192 7.033424 4.268058 7.286592 8.207669 8.306906 9.434708 9.611477 10.590755 10.668703 3.091686 0.000000 4.274566 4.600173 6.015759 6.380093 2.177059 1.109654 2.745150 3.540416 2.167332 2.763627 2.741559 3.646142 4.173549 4.434802 2.901119 4.540052 3.843199 5.623860 4.198954 5.815062 6.690771 6.761347 7.908032 8.031266 9.007852 9.060865 2.505822 1.774711 0.000000 2.571421 5.737942 4.978751 7.249918 2.175754 3.505270 1.106430 2.644489 4.770642 2.140552 6.064178 2.726061 3.291432 4.115580 3.339989 4.891930 4.553952 5.072886 7.340602 6.351000 6.477481 6.992262 7.531866 8.401809 8.847413 9.230373 2.544331 3.773794 3.786376 0.000000 3.881963 4.966358 6.142337 7.026184 2.198662 2.761625 1.106600 2.909389 4.250110 2.152491 5.244706 3.442109 2.942972 4.632286 2.667829 4.917235 4.087860 5.903124 6.674623 6.384996 7.165033 7.354337 8.398387 8.722951 9.609361 9.751742 3.081645 2.562914 2.990628 1.790503 0.000000 3.823037 7.695198 6.205910 9.206977 2.172750 3.532714 2.752671 1.108612 4.134166 4.062872 5.642391 4.468441 2.177790 5.888985 5.269636 6.814511 6.524673 6.617449 6.563038 8.257904 8.078848 8.770521 8.965329 10.180659 10.341160 10.889343 2.443908 3.875816 4.337614 2.373072 3.259643 0.000000 4.757033 8.018211 6.996029 9.614542 2.181985 2.856972 3.515106 1.107459 2.821134 4.712504 4.302278 5.221401 2.174218 6.542813 5.727890 7.336641 6.957423 7.317799 4.992864 8.743568 8.712496 9.318560 9.622048 10.696676 10.953874 11.441411 2.444003 3.269216 3.855085 3.651828 3.918817 1.769350 0.000000 4.982650 6.972361 6.609762 8.297062 2.791891 2.181080 4.228114 3.402393 1.110330 4.628919 2.180000 4.994776 4.413532 5.870993 5.241347 6.388042 6.085064 6.631939 2.809970 7.562250 7.758223 8.151559 8.695819 9.388334 9.856376 10.168635 2.550867 3.095232 2.559832 4.906299 4.750176 4.191232 2.924888 0.000000 5.887322 7.675128 7.887114 9.410359 2.905030 2.191352 4.359174 2.864115 1.108971 5.210853 2.174204 5.917397 3.321757 6.996041 5.784241 7.448436 6.881859 7.921510 2.788007 8.745102 9.141560 9.490708 10.157313 10.780489 11.362526 11.645552 3.243184 2.512398 3.091261 5.001825 4.544191 3.878315 2.291990 1.775998 0.000000 6.406629 6.134089 7.789002 7.681877 4.221076 2.805589 5.193608 5.171397 2.178653 5.214085 1.109321 5.873798 5.693428 6.396728 5.144363 6.344022 5.728341 7.391071 2.181557 7.314395 8.236882 8.197309 9.342662 9.277782 10.294000 10.263198 4.339712 3.195534 2.509907 6.184170 5.354220 6.128632 4.983671 2.526966 3.089130 0.000000 7.118465 6.894151 8.885600 8.849209 4.282929 2.796725 5.279971 4.826152 2.179189 5.714148 1.109635 6.657172 4.884938 7.423341 5.669361 7.388002 6.542189 8.551035 2.182188 8.509761 9.534805 9.511174 10.702308 10.665912 11.729916 11.711936 4.770050 2.611636 3.029164 6.241501 5.147897 5.910904 4.639995 3.094207 2.535220 1.775065 0.000000 6.142798 8.804322 8.591857 10.786151 3.567987 4.179658 4.144326 2.193036 4.577708 5.641540 5.784516 6.485829 1.105409 7.890871 6.488378 8.537471 7.891726 8.841241 6.595684 10.020544 10.267916 10.772112 11.275194 12.180509 12.618297 13.032039 4.339109 3.897724 5.217008 4.069911 3.958524 2.505768 2.502875 5.112290 3.883719 6.560291 5.648802 0.000000 5.316483 7.300377 7.780135 9.391853 2.913415 3.566187 2.867591 2.209899 4.531424 4.335970 5.671122 5.380520 1.105604 6.734102 5.030576 7.220426 6.455107 7.835531 6.822077 8.703833 9.210624 9.573257 10.327155 10.969110 11.622957 11.912784 3.897749 3.123077 4.389760 2.894868 2.380075 2.553946 3.108592 5.157258 4.224115 6.212851 5.446639 1.781091 0.000000 6.026223 7.642422 8.425782 9.793255 2.918198 2.889575 3.611324 2.208189 3.361123 4.953728 4.323486 6.023455 1.105503 7.315048 5.512201 7.717284 6.894803 8.437219 5.310382 9.167562 9.772627 10.079141 10.903375 11.450771 12.172307 12.420393 3.894298 2.320258 3.906957 4.018883 3.232673 3.110343 2.547814 4.179538 2.819780 5.072801 4.015977 1.782532 1.786990 0.000000 4.547127 2.653214 6.105431 5.046451 3.704573 3.488195 2.754726 4.964490 4.938834 2.150319 5.378474 3.417457 5.139282 3.908779 1.099175 3.457528 2.180642 5.374278 6.912462 4.728426 6.269740 6.005203 7.658911 7.229983 8.641599 8.452668 4.251716 3.352724 2.895834 3.643455 2.422654 5.433409 5.777245 5.401729 5.644962 5.020416 5.251107 6.220370 4.678985 5.078141 0.000000 8.103023 9.068102 9.768398 10.690528 5.370559 4.280435 6.769527 5.458114 2.844779 7.359918 2.198840 8.007440 5.748733 8.841490 7.657670 9.096267 8.521134 9.704384 1.106644 10.192192 10.731701 10.942327 11.699267 12.086078 12.766298 12.944512 5.538756 4.468457 4.766857 7.523555 6.889181 6.442036 4.755173 3.178197 2.602769 3.108657 2.548811 6.163340 6.647063 5.009904 7.449055 0.000000 7.478940 8.499454 8.774151 9.738803 5.318458 4.283962 6.699407 5.764850 2.842138 6.974007 2.197601 7.362570 6.451458 7.991442 7.273053 8.263601 7.907759 8.691006 1.106444 9.209730 9.587853 9.812916 10.460167 10.871436 11.450956 11.640283 5.167838 4.833048 4.450916 7.473093 7.043169 6.640891 5.090533 2.623059 3.145693 2.547498 3.108303 7.010707 7.289422 5.893823 7.285260 1.785602 0.000000 8.581336 8.584888 9.976974 10.087708 6.113902 4.775547 7.339519 6.590391 3.540112 7.611165 2.204485 8.245761 6.926618 8.831517 7.630480 8.847186 8.253063 9.714757 1.105581 9.759260 10.549323 10.563843 11.546262 11.577383 12.470948 12.484215 6.232420 4.968402 4.870037 8.241647 7.435930 7.599917 6.056269 3.824011 3.806962 2.529210 2.530895 7.523489 7.675951 6.133324 7.412118 1.787260 1.787075 0.000000 1.053547 6.002530 1.505819 6.089065 4.242897 5.322361 3.871070 5.130596 6.133882 3.262955 7.303955 1.948545 6.410869 2.425348 4.369074 3.865639 4.626439 2.221763 8.329865 4.850493 3.647484 4.708333 4.314887 6.021157 5.714689 6.440628 3.487532 6.148897 5.082710 3.590792 4.912601 4.710655 5.601510 5.621368 6.702859 7.049428 7.925684 7.108737 6.351877 7.040465 5.349352 8.792067 8.003703 9.201507 0.000000 4.956572 7.347195 2.484336 5.822253 7.956607 8.678098 7.553029 9.021249 9.318673 6.458375 10.143885 5.063937 10.325095 4.151035 6.959933 4.969771 6.354958 2.691735 11.012446 4.723915 2.164356 3.443923 1.094108 3.924765 2.189853 3.450917 7.122327 9.560442 8.098222 7.428031 8.492631 8.667061 9.372677 8.635705 10.090115 9.567298 10.886008 11.067652 10.246083 10.850742 8.058608 11.703404 10.478244 11.693507 3.979483 0.000000 7.278540 5.118811 5.810742 2.443544 9.254975 9.303555 8.559076 10.725555 10.155450 7.051640 10.375632 6.346781 11.647630 4.925754 6.512490 4.151343 5.154079 4.662476 11.447780 2.674941 3.430684 2.157534 3.925225 1.094492 3.455580 2.192011 8.828452 9.871172 8.313849 8.933410 9.057603 10.790410 11.252730 9.840428 11.180862 9.457824 10.825817 12.657827 11.370852 11.811547 7.326352 12.383585 11.198498 11.750814 6.865305 5.018725 0.000000 5.989502 0.992462 6.823689 3.644374 5.753201 5.305649 4.885579 7.126339 6.542020 3.856317 6.587988 4.646817 7.344634 4.416989 2.459121 3.263876 1.970541 5.755443 8.043650 3.899691 6.149360 5.392544 7.558162 6.309224 8.226020 7.678399 6.100856 5.224801 4.425946 5.706005 4.652813 7.597465 7.856430 6.919574 7.409153 5.921629 6.456660 8.432886 6.892190 7.179245 2.238745 8.772587 8.382660 8.304520 6.529244 8.228393 6.086895 0.000000 7.317219 8.347161 4.904984 6.143704 10.169012 10.692853 9.706518 11.357523 11.315266 8.440249 11.924493 7.156569 12.618538 5.962422 8.629077 6.284512 7.693480 4.675692 12.759040 5.438697 3.441261 3.934458 2.173568 3.443021 1.095095 2.183802 9.377763 11.540436 9.958036 9.694963 10.557733 11.087089 11.712373 10.647393 12.188191 11.192526 12.654352 13.427385 12.499963 13.058629 9.690825 13.566194 12.203727 13.297787 6.408636 2.531127 4.362637 9.320073 0.000000 8.229352 7.465168 6.151540 4.871971 10.702463 10.950498 10.113304 12.074051 11.667844 8.672018 12.021637 7.648757 13.179927 6.247833 8.449704 5.976893 7.227075 5.393279 12.947319 4.686285 3.919822 3.442258 3.437898 2.173685 2.182418 1.095383 10.075559 11.668180 10.044103 10.308731 10.787661 11.981188 12.511321 11.156133 12.653393 11.143597 12.626176 14.110757 12.975215 13.467076 9.392689 13.863059 12.517819 13.320995 7.529976 4.358448 2.530986 8.454172 2.512211 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3342231 0.0962095 0.0911714</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 289 289 289 289 289 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 16981 LenP2D= 51737.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 308 RedAO= T EigKep= 1.30D-04 NBF= 308</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 286 287 288 288 288 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.60588666676</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.70107946576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095192799001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.65294429124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.048135174518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.95944948788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.306505196643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.72168604392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.237763443964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.08676366966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.365077625737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14268875007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055925080415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14701105457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004322304499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14833450043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001323445861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14849660003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162099597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14850664127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010041244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14860657807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099936796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14869224683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085668761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14871710955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024862726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14871746616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000356610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14876679819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049332024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14878343625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016638066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14878216927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001266988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14878357434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001405069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14878360285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14878360376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14878360385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14878360388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.14878360389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1152.14878360</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.148290145537e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.207484602966e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.646509142980e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      306938 IEndB=      306938 NGot=   939524096 MDV=   939328971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939328971 LenY=   939233666</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.54993502e-01 -3.59433089e-02 -1.60447161e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039732785 -0.001238418 -0.011551559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021992561 0.019570911 0.000424297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015360001 -0.086461667 0.022930175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012398716 0.066777371 -0.017333103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003553290 -0.000032923 -0.000230789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000811262 -0.008618676 0.004921974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004306860 -0.006212527 -0.005767049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004234467 -0.001709563 0.000977249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001242972 0.004890043 -0.008597724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045119431 -0.001087044 -0.013915466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000172847 -0.002971473 0.004160894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013116441 -0.012104697 0.009196238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003505376 -0.000271566 -0.001013931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013429112 -0.011794964 0.008020555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002936039 -0.008558972 0.002771109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017373658 0.021090526 -0.001324348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007208734 0.001358026 -0.002004015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009852692 0.070732936 -0.019782648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003238784 0.005467314 0.001878649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009587246 -0.040105852 0.009754017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005334617 -0.007068901 0.000693287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001238350 0.003122450 -0.001396775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006434947 -0.010473807 0.005279286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007690455 0.008523043 -0.000382152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004990023 -0.010769940 0.004932233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007198050 0.009456033 -0.000804647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005357606 -0.000921399 0.005062779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004369057 0.000895920 -0.007115898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007079942 0.005180628 -0.000492450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000906203 -0.006336827 0.003881024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003783689 0.005601216 -0.002776355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005379888 -0.005017773 0.000879591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003555298 0.001924268 0.006653941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003111694 -0.001935549 0.007178830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005430355 -0.005949515 0.000474405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006408098 0.005182269 -0.001040957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001988020 0.001200249 -0.007890462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005017623 -0.004938303 -0.001070878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002861318 -0.000159523 -0.006713754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004646822 0.006244050 -0.001943835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005672289 0.001453698 -0.002952845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005769061 -0.004466890 0.000489002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002222758 -0.001267764 0.006835690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004311204 0.006480161 0.002413875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032600660 -0.012255459 0.013470728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005858838 -0.004547607 -0.000339643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005458993 0.004951127 -0.003217679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014285666 0.007620248 -0.006748882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004491145 -0.003517403 0.002456347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005425115 0.003072517 0.000671663</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086461667</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014382327</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17917902759</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17919511157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016083978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17918370336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011408209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17919589307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012189711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17919646994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000576871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17919648985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17919649186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17919649214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17919649216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17919649215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1152.17919649</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.146442015784e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.165933554888e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.626848829323e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      306938 IEndB=      306938 NGot=   939524096 MDV=   939328971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939328971 LenY=   939233666</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="308">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308</array>
                     <array dataType="xsd:string" dictRef="x:label" size="308">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="308">-18.811173 -18.786309 -18.776895 -18.748890 -10.006256 -9.995112 -9.991815 -9.989199 -9.941483 -9.940865 -9.939039 -9.937184 -9.936378 -9.934497 -9.928777 -9.927983 -9.925407 -9.921608 -9.905263 -9.902675 -9.890339 -9.889481 -9.888312 -9.887405 -9.883128 -9.879940 -0.994352 -0.987956 -0.951321 -0.942872 -0.810614 -0.798137 -0.755953 -0.734733 -0.711986 -0.702274 -0.699568 -0.693314 -0.660343 -0.647791 -0.623261 -0.607736 -0.596405 -0.574592 -0.561325 -0.558921 -0.535326 -0.521502 -0.514609 -0.503546 -0.490129 -0.483575 -0.459656 -0.448911 -0.434197 -0.429968 -0.423886 -0.411885 -0.411808 -0.402045 -0.396596 -0.394800 -0.390686 -0.387132 -0.376961 -0.372371 -0.366494 -0.364530 -0.360049 -0.353462 -0.350824 -0.344422 -0.338842 -0.334316 -0.329563 -0.326769 -0.323480 -0.322547 -0.318396 -0.312641 -0.306644 -0.292851 -0.290601 -0.281195 -0.279156 -0.269682 -0.268978 -0.265792 -0.250292 -0.243928 -0.243408 -0.232408 -0.200053 -0.198973 -0.138721 -0.089828 -0.062080 -0.041932 -0.000099 0.009166 0.016680 0.068835 0.073934 0.080371 0.082891 0.092501 0.094985 0.099583 0.106486 0.117245 0.120397 0.121052 0.124314 0.129265 0.137125 0.139894 0.143237 0.147750 0.152315 0.155009 0.156100 0.161740 0.168421 0.168599 0.173142 0.177907 0.181072 0.185194 0.186722 0.191767 0.193237 0.198588 0.199702 0.205083 0.209819 0.212370 0.214525 0.224196 0.227165 0.230356 0.240752 0.241849 0.245988 0.252573 0.258769 0.263458 0.267158 0.273708 0.275429 0.277091 0.280471 0.284261 0.286837 0.295282 0.298802 0.303952 0.308591 0.313192 0.320723 0.325927 0.327275 0.332367 0.333876 0.336129 0.340931 0.348870 0.353173 0.355549 0.361039 0.362291 0.364674 0.367705 0.373261 0.379484 0.381796 0.386804 0.392313 0.397216 0.404190 0.410150 0.412029 0.417034 0.423579 0.433223 0.439201 0.442286 0.457849 0.458851 0.471162 0.472977 0.479150 0.484433 0.492570 0.496477 0.503204 0.507385 0.511806 0.518540 0.528523 0.538328 0.555434 0.569515 0.570746 0.577682 0.578208 0.580888 0.601435 0.608688 0.611393 0.619123 0.629030 0.656505 0.660220 0.671371 0.685639 0.691280 0.702625 0.727403 0.736324 0.753441 0.778107 0.793310 0.801446 0.817518 0.832789 0.833001 0.848588 0.857398 0.863243 0.877130 0.894576 0.896577 0.920858 0.928139 0.937065 0.941554 0.950814 0.959376 0.980933 0.985929 0.991950 1.007260 1.026744 1.028806 1.034611 1.040917 1.058390 1.066279 1.075873 1.083725 1.097179 1.100461 1.106546 1.116341 1.119640 1.124045 1.138837 1.152876 1.159964 1.166254 1.178665 1.185618 1.195290 1.203682 1.208997 1.225093 1.238551 1.253994 1.263438 1.273525 1.302906 1.324978 1.353230 1.369223 1.393042 1.469347 1.477634 1.525179 1.640829 1.716321 1.743467 1.801884 22.255712 22.429386 22.493571 22.503637 22.548825 22.557003 22.568333 22.579779 22.606397 22.615031 22.639774 22.647635 22.670648 22.688691 22.689215 22.691458 22.702362 22.712179 22.721871 22.733865 22.777421 22.792253 41.499443 41.533000 41.552042 41.571079</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="308">29.116219 29.115549 29.117069 29.116790 15.954025 15.955154 15.954538 15.953893 15.953480 15.951532 15.952349 15.951559 15.952785 15.951936 15.955471 15.955528 15.953888 15.953662 15.955791 15.958978 15.958320 15.958862 15.957469 15.958018 15.957654 15.957701 2.563732 2.426477 2.686322 2.607756 1.609366 1.556155 1.469305 1.460937 1.542475 1.631324 1.539410 1.825200 1.443676 1.469056 1.716934 1.577327 1.512882 1.503656 1.577862 1.528327 1.560648 1.520706 1.371719 1.596221 1.446500 1.275725 1.569897 1.700277 1.488314 1.199832 1.303507 1.201240 1.139381 1.189088 1.233004 1.274060 1.505078 1.559201 1.331542 1.381050 1.252657 1.177740 2.212731 1.415258 1.127250 1.267131 1.488240 1.534847 1.419272 1.262855 1.828585 1.413369 1.828346 1.875940 1.266568 1.200853 1.142901 1.576721 1.160014 1.617939 1.236174 1.332042 1.540249 1.256337 1.338259 2.488230 1.934980 2.452130 1.905730 1.687289 1.481815 1.722465 1.745242 2.006441 1.500255 1.469417 1.198699 1.423111 1.730897 1.163366 1.396994 1.278368 1.248518 1.522498 1.018858 1.133237 1.079445 1.435479 1.539500 1.481333 1.556613 1.090183 1.355006 1.350966 1.116375 1.631671 1.446243 1.212057 1.473364 1.440889 1.177212 1.424384 1.707406 1.285407 1.283416 1.488353 1.557584 1.266240 1.378304 1.358840 1.774897 1.453291 1.307791 1.469960 1.411303 1.512310 1.681564 1.343832 1.484852 1.717575 1.945300 1.260091 1.881197 1.526816 1.325806 1.462966 1.760929 1.647182 1.519194 1.725064 1.707446 1.740328 1.556800 1.401644 1.898767 1.651809 1.624309 1.541265 1.924759 1.845534 1.663300 1.783197 1.551142 1.664224 2.404524 1.751501 1.669495 1.763098 1.729997 1.776096 1.743434 1.905296 1.988708 2.008682 1.908504 2.305439 1.982650 1.959155 2.149828 2.177742 1.934288 2.062483 2.046513 2.276105 2.879894 2.348732 2.372462 2.090675 2.124849 2.158595 2.125081 2.164243 2.060653 2.131028 2.288146 2.982808 2.123727 2.018754 1.851354 2.150113 1.961354 1.909061 2.961976 2.014703 2.326734 2.405161 2.519350 2.720239 2.494779 2.584371 2.185912 2.532054 2.467357 2.514417 2.437906 2.627889 2.353789 2.505376 2.468440 2.475862 2.236645 2.830803 2.845013 2.813972 2.794704 2.694098 2.912255 2.882666 2.850305 2.782484 2.905162 2.706472 2.955868 2.849324 2.908979 2.780844 2.665303 2.829185 2.933979 2.681740 2.818731 2.850347 2.745605 2.610200 2.639392 2.797725 2.699207 2.700157 2.887709 2.749263 2.778566 2.861689 2.820318 2.837453 2.903702 2.685998 2.984151 2.729392 2.917224 2.984278 2.866598 3.219363 2.816524 2.784375 2.978135 2.832977 2.785823 2.915710 2.796845 2.972718 2.943675 2.990453 5.202020 5.078361 5.244092 5.143806 57.412945 57.408313 57.419838 57.414570 57.413191 57.410296 57.405493 57.411011 57.405409 57.412339 57.392666 57.402687 57.382550 57.391864 57.395002 57.377427 57.392270 57.401016 57.395612 57.393462 57.383980 57.381775 105.845836 105.844775 105.845118 105.839956</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.146442015784D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8505.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 11:24:13 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.385852 -0.361751 -0.254676 -0.148147 0.012838 -0.431070 -0.626738 -0.452371 -0.382880 0.501608 -0.367524 -0.123783 -0.726298 0.142226 -0.706981 0.081665 0.197263 -0.103606 -0.702621 -0.187394 0.277346 0.258076 -0.385206 -0.384453 -0.235381 -0.229297 0.231058 0.192648 0.212105 0.241763 0.213907 0.217552 0.216356 0.201166 0.204953 0.198690 0.198960 0.218314 0.235327 0.221833 0.253770 0.211340 0.213802 0.218470 0.392366 0.290411 0.294358 0.358500 0.243431 0.243927</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="214">-0.13872 -0.08983 -0.06208 -0.04193 -0.00010 0.00917 0.01668 0.06883 0.07393 0.08037 0.08289 0.09250 0.09499 0.09958 0.10649 0.11724 0.12040 0.12105 0.12431 0.12926 0.13712 0.13989 0.14324 0.14775 0.15231 0.15501 0.15610 0.16174 0.16842 0.16860 0.17314 0.17791 0.18107 0.18519 0.18672 0.19177 0.19324 0.19859 0.19970 0.20508 0.20982 0.21237 0.21452 0.22420 0.22716 0.23036 0.24075 0.24185 0.24599 0.25257 0.25877 0.26346 0.26716 0.27371 0.27543 0.27709 0.28047 0.28426 0.28684 0.29528 0.29880 0.30395 0.30859 0.31319 0.32072 0.32593 0.32727 0.33237 0.33388 0.33613 0.34093 0.34887 0.35317 0.35555 0.36104 0.36229 0.36467 0.36770 0.37326 0.37948 0.38180 0.38680 0.39231 0.39722 0.40419 0.41015 0.41203 0.41703 0.42358 0.43322 0.43920 0.44229 0.45785 0.45885 0.47116 0.47298 0.47915 0.48443 0.49257 0.49648 0.50320 0.50738 0.51181 0.51854 0.52852 0.53833 0.55543 0.56952 0.57075 0.57768 0.57821 0.58089 0.60143 0.60869 0.61139 0.61912 0.62903 0.65651 0.66022 0.67137 0.68564 0.69128 0.70262 0.72740 0.73632 0.75344 0.77811 0.79331 0.80145 0.81752 0.83279 0.83300 0.84859 0.85740 0.86324 0.87713 0.89458 0.89658 0.92086 0.92814 0.93707 0.94155 0.95081 0.95938 0.98093 0.98593 0.99195 1.00726 1.02674 1.02881 1.03461 1.04092 1.05839 1.06628 1.07587 1.08372 1.09718 1.10046 1.10655 1.11634 1.11964 1.12404 1.13884 1.15288 1.15996 1.16625 1.17866 1.18562 1.19529 1.20368 1.20900 1.22509 1.23855 1.25399 1.26344 1.27352 1.30291 1.32498 1.35323 1.36922 1.39304 1.46935 1.47763 1.52518 1.64083 1.71632 1.74347 1.80188 22.25571 22.42939 22.49357 22.50364 22.54882 22.55700 22.56833 22.57978 22.60640 22.61503 22.63977 22.64764 22.67065 22.68869 22.68921 22.69146 22.70236 22.71218 22.72187 22.73387 22.77742 22.79225 41.49944 41.53300 41.55204 41.57108</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="308">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="308">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                        <matrix cols="308"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               delimiter="|"
                               dictRef="x:label"
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                     </list>
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                  </module>
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                            dictRef="x:d"
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               </property>
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                  </list>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.601E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.887E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.2978447,-11.709875,-0.5879697,6.1870779,-11.7974642,-0.1778633</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C22H24O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7087948 0.0021278 -0.1287339</array>
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               </module>
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                        y3="1.96659118"
                        z3="1.63908176"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.29449083"
                        y3="-1.13835804"
                        z3="-0.49670992"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.73563186"
                        y3="-1.99714494"
                        z3="-1.40270221"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.96342871"
                        y3="-0.47532932"
                        z3="-0.31109491"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.06291858"
                        y3="0.71484283"
                        z3="-1.85114644"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.21947441"
                        y3="0.81699466"
                        z3="-0.9033332"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.18008749"
                        y3="1.39595899"
                        z3="-1.67850404"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.97881752"
                        y3="-1.15652699"
                        z3="0.49887671"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.05331421"
                        y3="2.1626697"
                        z3="2.93465868"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.5305542"
                        y3="1.48953946"
                        z3="-0.69347397"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.2838338"
                        y3="-0.50932124"
                        z3="0.72054093"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.54859394"
                        y3="0.76604672"
                        z3="0.14570731"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.271828"
                        y3="-1.15846986"
                        z3="1.50570944"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.80688394"
                        y3="1.37721407"
                        z3="0.36611124"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.51845163"
                        y3="-0.54119303"
                        z3="1.71823365"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.78575052"
                        y3="0.73030516"
                        z3="1.14621445"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.94391614"
                        y3="-1.44228788"
                        z3="0.69209546"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.70224482"
                        y3="0.61291315"
                        z3="-0.80555293"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.2092683"
                        y3="0.97395757"
                        z3="0.0834163"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.46849541"
                        y3="-2.30847277"
                        z3="-1.65254071"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.19975111"
                        y3="-0.8139089"
                        z3="-2.31393603"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.25066226"
                        y3="-3.21205166"
                        z3="-0.37234578"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.25644086"
                        y3="-2.2329927"
                        z3="0.70489689"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.30547254"
                        y3="0.08244742"
                        z3="2.21796181"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.82870137"
                        y3="-0.10154063"
                        z3="1.32348376"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.29866989"
                        y3="2.555612"
                        z3="1.69933983"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.80439744"
                        y3="2.37396844"
                        z3="0.77703512"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.50088926"
                        y3="-2.79477284"
                        z3="-1.39275262"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.2510875"
                        y3="-2.01806769"
                        z3="-2.39625139"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.26272652"
                        y3="-1.0304902"
                        z3="-1.3032693"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.84451735"
                        y3="1.18878614"
                        z3="-2.46161001"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.01082646"
                        y3="1.60979291"
                        z3="2.88819657"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.49491394"
                        y3="1.79043599"
                        z3="3.81434643"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.28724232"
                        y3="3.22894798"
                        z3="3.10969413"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.32857514"
                        y3="-2.6422067"
                        z3="0.57429674"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.03504466"
                        y3="-2.13780542"
                        z3="1.93221608"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.9869155"
                        y3="2.35736252"
                        z3="-0.08644828"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.44321286"
                        y3="2.90515543"
                        z3="-2.78161534"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.28201454"
                        y3="-1.04043243"
                        z3="2.32401001"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.75657161"
                        y3="1.20961743"
                        z3="1.3124393"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a45" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.2329999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24O4/c1-3-5-8-13(4-2)11-14-12-17(23)18-19(20(14)24)22(26)16-10-7-6-9-15(16)21(18)25/h6-7,9-10,12-13,23-24H,3-5,8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,11,8,9,26,25,6,24,23,7,15,5,10,22,21,17,16,14,12,20,18,2,1,4,3/CRV:6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1CCCCCC3CC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s1s10;s8;s12;s10;s14;s2s15s16;s3s14;s11;s4s16;s18;s20s21;s21;s22;s23;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s13;s15;s19;s19;s19;s1;s23;s24;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170514</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H24O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.5461"
                        y3="-2.36949"
                        z3="0.05418"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.36988"
                        y3="2.6388"
                        z3="-2.2787"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.73184"
                        y3="-2.32708"
                        z3="1.02044"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.82089"
                        y3="2.6276"
                        z3="-1.18473"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.57454"
                        y3="-1.15666"
                        z3="-0.17474"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.08295"
                        y3="0.29031"
                        z3="0.05824"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.66023"
                        y3="-1.23852"
                        z3="-1.44608"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.71521"
                        y3="-2.21164"
                        z3="-0.26106"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.88867"
                        y3="0.48545"
                        z3="1.36338"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.33418"
                        y3="-0.53228"
                        z3="-1.27781"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.23676"
                        y3="1.96659"
                        z3="1.63908"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.29449"
                        y3="-1.13836"
                        z3="-0.49671"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.73563"
                        y3="-1.99715"
                        z3="-1.4027"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.96343"
                        y3="-0.47533"
                        z3="-0.3111"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.06292"
                        y3="0.71484"
                        z3="-1.85115"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.21947"
                        y3="0.8170"
                        z3="-0.90333"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.18009"
                        y3="1.39596"
                        z3="-1.6785"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.97882"
                        y3="-1.15653"
                        z3="0.49888"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.05331"
                        y3="2.16267"
                        z3="2.93466"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.53055"
                        y3="1.48954"
                        z3="-0.69347"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.28383"
                        y3="-0.50932"
                        z3="0.72054"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.54859"
                        y3="0.76605"
                        z3="0.14571"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.27183"
                        y3="-1.15847"
                        z3="1.50571"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.80688"
                        y3="1.37721"
                        z3="0.36611"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.51845"
                        y3="-0.54119"
                        z3="1.71823"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.78575"
                        y3="0.73031"
                        z3="1.14621"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.94392"
                        y3="-1.44229"
                        z3="0.6921"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.70225"
                        y3="0.61291"
                        z3="-0.80555"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.20927"
                        y3="0.97396"
                        z3="0.08342"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.4685"
                        y3="-2.30847"
                        z3="-1.65254"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.19975"
                        y3="-0.81391"
                        z3="-2.31394"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.25066"
                        y3="-3.21205"
                        z3="-0.37235"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.25644"
                        y3="-2.23299"
                        z3="0.7049"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.30547"
                        y3="0.08245"
                        z3="2.21796"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.8287"
                        y3="-0.10154"
                        z3="1.32348"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.29867"
                        y3="2.55561"
                        z3="1.69934"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.8044"
                        y3="2.37397"
                        z3="0.77704"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.50089"
                        y3="-2.79477"
                        z3="-1.39275"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.25109"
                        y3="-2.01807"
                        z3="-2.39625"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.26273"
                        y3="-1.03049"
                        z3="-1.30327"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.84452"
                        y3="1.18879"
                        z3="-2.46161"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.01083"
                        y3="1.60979"
                        z3="2.8882"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.49491"
                        y3="1.79044"
                        z3="3.81435"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.28724"
                        y3="3.22895"
                        z3="3.10969"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.32858"
                        y3="-2.64221"
                        z3="0.5743"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.03505"
                        y3="-2.13781"
                        z3="1.93222"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.98692"
                        y3="2.35736"
                        z3="-0.08645"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.44321"
                        y3="2.90516"
                        z3="-2.78162"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.28202"
                        y3="-1.04043"
                        z3="2.32401"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.75657"
                        y3="1.20962"
                        z3="1.31244"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a45" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
               </bondArray>
               <formula concise="C 22 H 24 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.2329999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24O4/c1-3-5-8-13(4-2)11-14-12-17(23)18-19(20(14)24)22(26)16-10-7-6-9-15(16)21(18)25/h6-7,9-10,12-13,23-24H,3-5,8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,11,8,9,26,25,6,24,23,7,15,5,10,22,21,17,16,14,12,20,18,2,1,4,3/CRV:6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1CCCCCC3CC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s1s10;s8;s12;s10;s14;s2s15s16;s3s14;s11;s4s16;s18;s20s21;s21;s22;s23;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s13;s15;s19;s19;s19;s1;s23;s24;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13229.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000170514-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170514</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000270 0.000071 0.078381 0.024319</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.467625e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2240.4634788238</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">720</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">94</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.546102"
                                 y3="-2.369485"
                                 z3="0.054178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.369877"
                                 y3="2.638804"
                                 z3="-2.278701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.731836"
                                 y3="-2.327077"
                                 z3="1.020442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.820894"
                                 y3="2.627602"
                                 z3="-1.184731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.574535"
                                 y3="-1.156658"
                                 z3="-0.174736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.082952"
                                 y3="0.290309"
                                 z3="0.058243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.660229"
                                 y3="-1.238521"
                                 z3="-1.446075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.715212"
                                 y3="-2.211636"
                                 z3="-0.261064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.888666"
                                 y3="0.485451"
                                 z3="1.363382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.334182"
                                 y3="-0.532276"
                                 z3="-1.277813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.236762"
                                 y3="1.966591"
                                 z3="1.639082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.294491"
                                 y3="-1.138358"
                                 z3="-0.49671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.735632"
                                 y3="-1.997145"
                                 z3="-1.402702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.963429"
                                 y3="-0.475329"
                                 z3="-0.311095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.062919"
                                 y3="0.714843"
                                 z3="-1.851146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.219474"
                                 y3="0.816995"
                                 z3="-0.903333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.180087"
                                 y3="1.395959"
                                 z3="-1.678504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.978818"
                                 y3="-1.156527"
                                 z3="0.498877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.053314"
                                 y3="2.16267"
                                 z3="2.934659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.530554"
                                 y3="1.489539"
                                 z3="-0.693474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.283834"
                                 y3="-0.509321"
                                 z3="0.720541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.548594"
                                 y3="0.766047"
                                 z3="0.145707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.271828"
                                 y3="-1.15847"
                                 z3="1.505709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.806884"
                                 y3="1.377214"
                                 z3="0.366111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.518452"
                                 y3="-0.541193"
                                 z3="1.718234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.785751"
                                 y3="0.730305"
                                 z3="1.146214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.943916"
                                 y3="-1.442288"
                                 z3="0.692095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.702245"
                                 y3="0.612913"
                                 z3="-0.805553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.209268"
                                 y3="0.973958"
                                 z3="0.083416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.468495"
                                 y3="-2.308473"
                                 z3="-1.652541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.199751"
                                 y3="-0.813909"
                                 z3="-2.313936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.250662"
                                 y3="-3.212052"
                                 z3="-0.372346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.256441"
                                 y3="-2.232993"
                                 z3="0.704897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.305473"
                                 y3="0.082447"
                                 z3="2.217962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.828701"
                                 y3="-0.101541"
                                 z3="1.323484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.29867"
                                 y3="2.555612"
                                 z3="1.69934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.804397"
                                 y3="2.373968"
                                 z3="0.777035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.500889"
                                 y3="-2.794773"
                                 z3="-1.392753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.251087"
                                 y3="-2.018068"
                                 z3="-2.396251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.262727"
                                 y3="-1.03049"
                                 z3="-1.303269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.844517"
                                 y3="1.188786"
                                 z3="-2.46161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.010826"
                                 y3="1.609793"
                                 z3="2.888197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.494914"
                                 y3="1.790436"
                                 z3="3.814346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.287242"
                                 y3="3.228948"
                                 z3="3.109694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.328575"
                                 y3="-2.642207"
                                 z3="0.574297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.035045"
                                 y3="-2.137805"
                                 z3="1.932216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.986915"
                                 y3="2.357363"
                                 z3="-0.086448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.443213"
                                 y3="2.905155"
                                 z3="-2.781615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.282015"
                                 y3="-1.040432"
                                 z3="2.32401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.756572"
                                 y3="1.209617"
                                 z3="1.312439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a45" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 24 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.2329999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24O4/c1-3-5-8-13(4-2)11-14-12-17(23)18-19(20(14)24)22(26)16-10-7-6-9-15(16)21(18)25/h6-7,9-10,12-13,23-24H,3-5,8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,11,8,9,26,25,6,24,23,7,15,5,10,22,21,17,16,14,12,20,18,2,1,4,3/CRV:6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1CCCCCC3CC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s1s10;s8;s12;s10;s14;s2s15s16;s3s14;s11;s4s16;s18;s20s21;s21;s22;s23;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s13;s15;s19;s19;s19;s1;s23;s24;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.824011 3.806962 2.529209 2.530895 7.523489 7.675951 6.133323 7.412118 1.787260 1.787074 0.000000 1.053547 6.002531 1.505820 6.089066 4.242897 5.322362 3.871070 5.130595 6.133882 3.262956 7.303955 1.948545 6.410869 2.425349 4.369075 3.865640 4.626440 2.221764 8.329865 4.850493 3.647485 4.708334 4.314887 6.021158 5.714689 6.440629 3.487532 6.148898 5.082711 3.590792 4.912601 4.710655 5.601510 5.621368 6.702859 7.049428 7.925684 7.108737 6.351876 7.040465 5.349352 8.792067 8.003703 9.201507 0.000000 4.956572 7.347195 2.484336 5.822253 7.956608 8.678098 7.553030 9.021249 9.318673 6.458375 10.143885 5.063937 10.325095 4.151035 6.959933 4.969771 6.354958 2.691735 11.012446 4.723914 2.164355 3.443923 1.094108 3.924765 2.189853 3.450917 7.122327 9.560443 8.098222 7.428031 8.492631 8.667061 9.372678 8.635706 10.090115 9.567298 10.886007 11.067652 10.246083 10.850743 8.058608 11.703404 10.478245 11.693507 3.979483 0.000000 7.278540 5.118811 5.810742 2.443543 9.254975 9.303555 8.559076 10.725554 10.155450 7.051640 10.375631 6.346781 11.647630 4.925754 6.512490 4.151343 5.154079 4.662475 11.447779 2.674941 3.430684 2.157533 3.925225 1.094492 3.455580 2.192011 8.828452 9.871172 8.313849 8.933410 9.057603 10.790410 11.252730 9.840428 11.180862 9.457824 10.825816 12.657827 11.370852 11.811547 7.326352 12.383584 11.198497 11.750813 6.865305 5.018725 0.000000 5.989502 0.992462 6.823689 3.644375 5.753201 5.305649 4.885579 7.126339 6.542020 3.856317 6.587987 4.646817 7.344634 4.416988 2.459121 3.263876 1.970540 5.755443 8.043650 3.899691 6.149360 5.392543 7.558162 6.309224 8.226020 7.678399 6.100855 5.224801 4.425945 5.706005 4.652812 7.597464 7.856430 6.919574 7.409152 5.921629 6.456659 8.432885 6.892190 7.179245 2.238745 8.772586 8.382660 8.304519 6.529244 8.228392 6.086895 0.000000 7.317219 8.347161 4.904985 6.143704 10.169013 10.692853 9.706519 11.357523 11.315266 8.440249 11.924493 7.156569 12.618539 5.962422 8.629077 6.284513 7.693481 4.675692 12.759040 5.438697 3.441262 3.934458 2.173569 3.443021 1.095095 2.183802 9.377763 11.540437 9.958036 9.694963 10.557734 11.087090 11.712374 10.647394 12.188191 11.192526 12.654352 13.427385 12.499963 13.058629 9.690825 13.566194 12.203728 13.297787 6.408637 2.531127 4.362637 9.320073 0.000000 8.229352 7.465168 6.151540 4.871971 10.702463 10.950498 10.113304 12.074051 11.667844 8.672018 12.021637 7.648758 13.179927 6.247833 8.449705 5.976893 7.227075 5.393279 12.947320 4.686285 3.919821 3.442258 3.437898 2.173686 2.182418 1.095383 10.075559 11.668180 10.044103 10.308731 10.787661 11.981188 12.511321 11.156134 12.653393 11.143598 12.626176 14.110757 12.975215 13.467077 9.392689 13.863059 12.517819 13.320995 7.529977 4.358448 2.530986 8.454172 2.512210 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H24O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.335284"
                                 y3="-2.373596"
                                 z3="-0.1605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.80037"
                                 y3="2.784824"
                                 z3="-2.022028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.951046"
                                 y3="-2.531221"
                                 z3="0.773479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.258174"
                                 y3="2.55355"
                                 z3="-0.968418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.303383"
                                 y3="-1.002418"
                                 z3="-0.231332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.738832"
                                 y3="0.438283"
                                 z3="0.144491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.406155"
                                 y3="-1.006216"
                                 z3="-1.517384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.494627"
                                 y3="-1.989185"
                                 z3="-0.401044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.52179"
                                 y3="0.546361"
                                 z3="1.473378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.0459"
                                 y3="-0.38278"
                                 z3="-1.301676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.795054"
                                 y3="2.009385"
                                 z3="1.892715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.029492"
                                 y3="-1.108964"
                                 z3="-0.595995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.514174"
                                 y3="-1.619001"
                                 z3="-1.502901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.260788"
                                 y3="-0.526923"
                                 z3="-0.366146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.719917"
                                 y3="0.898957"
                                 z3="-1.758277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.573585"
                                 y3="0.802282"
                                 z3="-0.837078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.556221"
                                 y3="1.500923"
                                 z3="-1.539423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.249554"
                                 y3="-1.329392"
                                 z3="0.36151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.588881"
                                 y3="2.119817"
                                 z3="3.212324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.917649"
                                 y3="1.38896"
                                 z3="-0.582941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.586445"
                                 y3="-0.768744"
                                 z3="0.625088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.907289"
                                 y3="0.541533"
                                 z3="0.169756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.54917"
                                 y3="-1.535689"
                                 z3="1.331468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.195752"
                                 y3="1.06868"
                                 z3="0.429326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.826204"
                                 y3="-1.001165"
                                 z3="1.583936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.149422"
                                 y3="0.304876"
                                 z3="1.131003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.679203"
                                 y3="-1.39874"
                                 z3="0.595704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.349879"
                                 y3="0.870545"
                                 z3="-0.676187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.832834"
                                 y3="1.074286"
                                 z3="0.221958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.268474"
                                 y3="-2.059558"
                                 z3="-1.826742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.932621"
                                 y3="-0.475915"
                                 z3="-2.33358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.080194"
                                 y3="-2.995359"
                                 z3="-0.612897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.027118"
                                 y3="-2.076652"
                                 z3="0.566049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.950784"
                                 y3="0.03674"
                                 z3="2.277786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.489511"
                                 y3="0.011012"
                                 z3="1.39132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.828983"
                                 y3="2.544908"
                                 z3="1.995258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.35038"
                                 y3="2.523327"
                                 z3="1.081069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.317072"
                                 y3="-2.376813"
                                 z3="-1.557699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.040608"
                                 y3="-1.568266"
                                 z3="-2.50066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.992824"
                                 y3="-0.642307"
                                 z3="-1.30516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.483344"
                                 y3="1.465296"
                                 z3="-2.310204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.572466"
                                 y3="1.619842"
                                 z3="3.127202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.040909"
                                 y3="1.639579"
                                 z3="4.04498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.769179"
                                 y3="3.174493"
                                 z3="3.490637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.530011"
                                 y3="-2.73567"
                                 z3="0.319217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.269222"
                                 y3="-2.538827"
                                 z3="1.666748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.418812"
                                 y3="2.077793"
                                 z3="0.068983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.003559"
                                 y3="3.13601"
                                 z3="-2.486083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.570347"
                                 y3="-1.591357"
                                 z3="2.129057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.143863"
                                 y3="0.719683"
                                 z3="1.328198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a45" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 24 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.2329999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24O4/c1-3-5-8-13(4-2)11-14-12-17(23)18-19(20(14)24)22(26)16-10-7-6-9-15(16)21(18)25/h6-7,9-10,12-13,23-24H,3-5,8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,11,8,9,26,25,6,24,23,7,15,5,10,22,21,17,16,14,12,20,18,2,1,4,3/CRV:6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1CCCCCC3CC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s1s10;s8;s12;s10;s14;s2s15s16;s3s14;s11;s4s16;s18;s20s21;s21;s22;s23;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s13;s15;s19;s19;s19;s1;s23;s24;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3342231 0.0962095 0.0911714</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 16981 LenP2D= 51737.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 308 RedAO= T EigKep= 1.30D-04 NBF= 308</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 286 288 288 288 289 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.66362598973</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.73923664605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075610656322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.75548272085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.983753925208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.97368692975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.218204208907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.64058019403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.333106735723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.13475411392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.494173919884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17102487250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036270758582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17729506169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006270189194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17852913371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001234072018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17886876957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000339635858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17888488647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016116901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17891163012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026743646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17896330736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051677248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17897976388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016456520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17898115296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001389080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17900231831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021165351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17902128267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018964353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17901893035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002352316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17902141999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002489641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17902152809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17902152891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17902152953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17902152959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.17902152965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1152.17902153</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.146442755715e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.165934229023e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.626848972955e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      307450 IEndB=      307450 NGot=   939524096 MDV=   939328459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939328459 LenY=   939233154</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523284 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 680000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 1.59D+03 3.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 4.18D+02 2.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 1.18D+00 1.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 6.38D-04 1.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 1.03D-07 2.02D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.12D-11 3.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 4.82D-15 5.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 710 with 153 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 281.50 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">404.508 -19.323 251.848 -60.164 -34.290 188.135</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">764.155 -88.267 609.943 -156.959 -138.950 346.920</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8512.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 12:00:00 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-18.81117 -18.78631 -18.77690 -18.74889 -10.00625 -9.99512 -9.99182 -9.98919 -9.94148 -9.94086 -9.93903 -9.93718 -9.93638 -9.93449 -9.92878 -9.92798 -9.92541 -9.92161 -9.90526 -9.90264 -9.89032 -9.88948 -9.88831 -9.88740 -9.88312 -9.87994 -0.99435 -0.98796 -0.95132 -0.94287 -0.81060 -0.79813 -0.75594 -0.73472 -0.71198 -0.70228 -0.69957 -0.69332 -0.66034 -0.64779 -0.62326 -0.60773 -0.59641 -0.57459 -0.56132 -0.55892 -0.53532 -0.52150 -0.51461 -0.50355 -0.49012 -0.48357 -0.45965 -0.44891 -0.43420 -0.42996 -0.42388 -0.41188 -0.41181 -0.40204 -0.39659 -0.39480 -0.39069 -0.38713 -0.37696 -0.37237 -0.36649 -0.36453 -0.36005 -0.35346 -0.35083 -0.34442 -0.33884 -0.33432 -0.32956 -0.32677 -0.32348 -0.32255 -0.31840 -0.31264 -0.30665 -0.29285 -0.29060 -0.28119 -0.27916 -0.26968 -0.26898 -0.26579 -0.25029 -0.24393 -0.24341 -0.23241 -0.20006 -0.19897</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="214">-0.13872 -0.08983 -0.06209 -0.04193 -0.00010 0.00916 0.01668 0.06885 0.07394 0.08037 0.08289 0.09250 0.09499 0.09958 0.10649 0.11726 0.12040 0.12105 0.12432 0.12927 0.13713 0.13990 0.14325 0.14776 0.15231 0.15502 0.15611 0.16175 0.16842 0.16861 0.17316 0.17791 0.18108 0.18519 0.18671 0.19177 0.19325 0.19858 0.19971 0.20508 0.20982 0.21237 0.21451 0.22420 0.22718 0.23034 0.24075 0.24184 0.24598 0.25257 0.25878 0.26345 0.26716 0.27370 0.27543 0.27708 0.28047 0.28424 0.28683 0.29528 0.29878 0.30396 0.30860 0.31320 0.32074 0.32596 0.32728 0.33237 0.33389 0.33614 0.34093 0.34888 0.35318 0.35557 0.36105 0.36231 0.36468 0.36775 0.37329 0.37949 0.38179 0.38683 0.39231 0.39724 0.40420 0.41015 0.41204 0.41705 0.42359 0.43325 0.43920 0.44229 0.45788 0.45884 0.47118 0.47298 0.47916 0.48445 0.49259 0.49649 0.50321 0.50742 0.51181 0.51855 0.52853 0.53833 0.55545 0.56952 0.57078 0.57770 0.57822 0.58090 0.60150 0.60871 0.61141 0.61910 0.62906 0.65653 0.66022 0.67139 0.68568 0.69129 0.70264 0.72740 0.73632 0.75344 0.77811 0.79331 0.80143 0.81753 0.83277 0.83300 0.84861 0.85740 0.86323 0.87714 0.89459 0.89657 0.92085 0.92813 0.93708 0.94156 0.95083 0.95938 0.98092 0.98593 0.99191 1.00725 1.02674 1.02879 1.03460 1.04091 1.05836 1.06626 1.07585 1.08372 1.09717 1.10045 1.10654 1.11633 1.11957 1.12399 1.13882 1.15289 1.15995 1.16625 1.17865 1.18562 1.19527 1.20366 1.20897 1.22507 1.23853 1.25396 1.26343 1.27351 1.30290 1.32498 1.35323 1.36922 1.39304 1.46934 1.47764 1.52525 1.64084 1.71633 1.74347 1.80189 22.25571 22.42939 22.49358 22.50364 22.54883 22.55701 22.56833 22.57978 22.60640 22.61503 22.63978 22.64764 22.67065 22.68871 22.68922 22.69147 22.70236 22.71218 22.72187 22.73387 22.77742 22.79226 41.49944 41.53300 41.55204 41.57108</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.382865 -0.369089 -0.332417 -0.171166 -0.009377 -0.419965 -0.608924 -0.423898 -0.366080 0.518843 -0.355909 -0.106265 -0.720994 0.098858 -0.674991 0.198483 0.139242 -0.067678 -0.696795 -0.212644 0.291781 0.256656 -0.375868 -0.384406 -0.232043 -0.224119 0.246159 0.186467 0.204072 0.232126 0.212735 0.207016 0.212181 0.190939 0.198764 0.195471 0.192451 0.217549 0.225426 0.220009 0.237093 0.209139 0.211635 0.216126 0.390552 0.291828 0.294398 0.360160 0.239935 0.239397</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.007687 -0.008928 -0.332417 -0.171166 0.236782 -0.029426 -0.164063 -0.004701 0.023624 0.518843 0.032013 -0.106265 -0.058010 0.098858 -0.437899 0.198483 0.139242 -0.067678 -0.059894 -0.212644 0.291781 0.256656 -0.084040 -0.090009 0.007892 0.015278</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.09200037e-01 4.80236282e-02 -1.18084402e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.04508181e+02 -1.93227546e+01 2.51848061e+02 -6.01639177e+01 -3.42895844e+01 1.88134769e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-25.2036 -6.6970 -3.5140 0.0005 0.0005 0.0007 5.9220 18.9769 25.3232</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="144">-21.3084 18.7191 25.1907 39.1637 54.5954 60.6194 74.4523 93.7141 107.9414 119.8358 135.2779 148.7483 167.8364 186.0205 194.0272 207.4353 228.4422 248.4663 253.9202 274.0872 293.6538 295.2172 309.9282 340.9838 355.0017 384.1682 404.9679 407.9718 420.2146 423.5980 431.0451 442.4788 448.4261 477.2604 488.9237 504.7293 519.7479 536.2691 603.3394 626.4291 643.0284 664.4861 689.7693 716.6012 725.7527 733.2928 741.9362 760.4409 784.4697 807.5602 814.4703 822.7527 861.0934 869.6988 876.1465 883.3109 890.9542 913.4560 931.0037 936.5080 965.9488 987.0947 998.6564 1007.0027 1016.9962 1018.1698 1020.7733 1033.9137 1045.0359 1075.6710 1081.5318 1084.3720 1097.6253 1111.7666 1127.7826 1147.5081 1167.9441 1176.2947 1185.6532 1192.7771 1215.7901 1233.7008 1256.3675 1259.0971 1265.3793 1268.0045 1277.9726 1282.9374 1285.8644 1288.0195 1308.2992 1314.1647 1329.4180 1340.4044 1351.5677 1354.6686 1360.7585 1387.6260 1390.5386 1397.5277 1400.7216 1433.4242 1441.3958 1449.2981 1458.6204 1463.2254 1466.2234 1473.0603 1474.9982 1476.8659 1477.9403 1483.2040 1485.7490 1491.0180 1522.2138 1551.1865 1580.1416 1602.8829 1608.5067 1618.0719 2514.1493 2949.8924 2956.6894 2966.3087 2972.3092 2972.7400 2978.1002 2984.9454 2987.7428 2994.8549 3007.8118 3025.4379 3033.3823 3050.4846 3068.1404 3071.0527 3071.3972 3073.2341 3103.1745 3136.5666 3152.5703 3164.3085 3173.2123 3528.9574</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">3.0551 4.0882 5.1967 4.1834 5.6734 1.7628 3.8491 2.8780 3.9318 3.7828 2.2714 6.7334 6.0771 2.3264 2.1149 5.6072 1.1473 1.9198 4.6198 3.4233 2.5931 5.7207 2.7006 4.9747 6.4414 5.2847 1.3716 3.5843 4.2780 3.2780 9.6683 3.8922 7.6229 3.5105 7.3264 3.5163 3.7619 4.1366 4.5219 4.7920 6.1205 4.8934 5.4567 5.3314 1.1598 2.7596 3.9462 1.3765 1.3382 1.8085 3.7328 2.4118 2.8643 1.6500 6.1415 1.9497 1.9532 4.2372 1.4193 1.8622 2.1276 1.9587 1.3844 1.0636 1.3722 2.5775 1.6367 3.0801 2.4022 2.4091 2.6365 2.1498 2.3791 1.9624 1.8648 1.9745 1.2388 1.4181 2.0954 1.5219 1.4278 1.7123 1.3375 1.3169 1.6329 1.2516 2.4542 1.4117 3.2582 1.0789 2.2124 1.7496 1.5284 1.4814 1.8675 2.3502 1.5275 1.2379 1.2167 8.0280 6.8926 5.6663 2.4488 2.5625 1.1586 1.0765 1.0782 2.6253 1.0846 1.0841 1.0425 1.0560 1.0727 1.0774 8.2432 5.2672 6.6921 3.2054 6.2131 6.3311 1.0761 1.0600 1.0588 1.0598 1.0369 1.0675 1.0384 1.0669 1.0736 1.0890 1.0994 1.0995 1.1037 1.1026 1.1005 1.0988 1.0993 1.1001 1.0910 1.0864 1.0904 1.0947 1.0998 1.0657</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0008 0.0008 0.0019 0.0038 0.0100 0.0038 0.0126 0.0149 0.0270 0.0320 0.0245 0.0878 0.1009 0.0474 0.0469 0.1422 0.0353 0.0698 0.1755 0.1515 0.1317 0.2938 0.1528 0.3408 0.4783 0.4595 0.1325 0.3515 0.4451 0.3465 1.0584 0.4490 0.9031 0.4711 1.0319 0.5278 0.5987 0.7009 0.9698 1.1079 1.4911 1.2730 1.5296 1.6130 0.3599 0.8743 1.2798 0.4690 0.4852 0.6949 1.4589 0.9619 1.2513 0.7353 2.7777 0.8963 0.9135 2.0831 0.7248 0.9623 1.1696 1.1245 0.8135 0.6354 0.8362 1.5743 1.0048 1.9399 1.5457 1.6423 1.8170 1.4894 1.6888 1.4291 1.3975 1.5318 0.9956 1.1561 1.7355 1.2757 1.2434 1.5355 1.2439 1.2300 1.5405 1.1857 2.3615 1.3690 3.1741 1.0546 2.2311 1.7802 1.5915 1.5682 2.0100 2.5411 1.6664 1.4044 1.3861 9.2380 7.9677 6.8596 2.9975 3.1712 1.4523 1.3579 1.3656 3.3563 1.3903 1.3931 1.3417 1.3687 1.3951 1.4112 11.2538 7.4673 9.8448 4.8522 9.4713 9.7662 4.0076 5.4344 5.4535 5.4943 5.3973 5.5581 5.4259 5.6009 5.6463 5.7551 5.8603 5.9295 5.9836 6.0452 6.1037 6.1058 6.1102 6.1215 6.1902 6.2973 6.3852 6.4580 6.5248 7.8194</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">0.0243 0.1123 0.0519 2.5563 4.9290 0.0869 0.0428 0.0620 0.1546 0.0664 0.0424 0.4537 0.1060 0.6943 1.4595 0.2896 0.0127 0.0100 0.4189 1.1197 0.4754 3.9278 0.3767 4.3380 6.4927 4.0812 73.6140 20.2587 7.1916 15.8760 19.3344 13.2711 7.8351 1.0591 3.6965 1.4040 13.2240 6.1364 9.5994 7.0622 4.7596 7.8943 2.2665 3.3760 7.3467 25.2118 11.3240 21.7115 3.2221 40.3486 9.9530 1.9626 1.0176 8.3782 16.9695 17.6771 7.3395 39.7602 3.0555 0.4157 13.9943 6.7226 0.8680 117.8263 0.6653 39.0300 6.6190 1.8811 21.3609 0.2135 3.8299 20.1231 51.0243 20.0759 0.4051 18.1759 49.5249 44.3133 13.8486 6.1388 9.6948 43.2404 57.1791 0.9617 24.0099 4.8777 44.7634 53.0629 459.4774 1.6942 35.6917 39.8986 10.1429 16.2869 60.8128 95.1491 10.9457 23.2357 12.9002 37.9166 122.2642 138.1366 108.8540 40.3767 33.2504 3.8617 1.2908 26.0014 3.1015 5.4701 12.4763 7.9299 23.8419 2.2599 178.8896 65.8803 0.8291 22.0944 7.6385 1.9178 198.5876 6.7262 1.9370 73.3655 38.6271 5.5850 29.1531 37.5716 15.7559 20.5854 10.4037 23.4195 81.1196 24.8185 80.4869 49.5707 61.7956 60.8867 17.3902 4.3209 9.0700 3.3677 30.4332 40.3764</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="50">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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   </module>
</module>
