<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000000626</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-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="-1.0015"
                        y3="1.8882"
                        z3="0.8578"/>
                  <atom elementType="O" id="a2" x3="1.5737" y3="2.0184" z3="0.0386"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.9981"
                        y3="0.3325"
                        z3="-1.3585"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.6234"
                        y3="-1.4013"
                        z3="0.1591"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.8996"
                        y3="-2.2258"
                        z3="0.0196"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.0649"
                        y3="-0.4720"
                        z3="0.8633"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3911"
                        y3="0.6695"
                        z3="0.4146"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.7357"
                        y3="1.0300"
                        z3="-0.5704"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4838"
                        y3="-0.2517"
                        z3="-0.1574"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6089"
                        y3="-0.1294"
                        z3="-1.0635"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6730"
                        y3="-0.5347"
                        z3="0.7632"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.2883"
                        y3="-0.9237"
                        z3="0.0335"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.0358"
                        y3="0.2119"
                        z3="1.3139"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.3053"
                        y3="1.5247"
                        z3="-1.4497"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.0403"
                        y3="-1.2082"
                        z3="-0.4546"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.0085"
                        y3="-0.8090"
                        z3="-1.6791"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.4119"
                        y3="0.2508"
                        z3="-1.7066"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.3324"
                        y3="-1.0016"
                        z3="1.6925"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.2011"
                        y3="0.3895"
                        z3="1.0204"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.3243"
                        y3="2.3640"
                        z3="0.0739"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.0043"
                        y3="2.7592"
                        z3="0.3081"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.4843"
                        y3="1.1388"
                        z3="-1.1166"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.8892"
                        y3="-0.9971"
                        z3="-0.6844"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.3223"
                        y3="-2.7409"
                        z3="0.7395"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <formula concise="C 6 H 12 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.06059999999997</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/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-10,12H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/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-12247.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=000000626.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000000626</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">7 20 8 21 9 22 11 23 12 24 12 8 9 13 10 14 11 15 12 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4333 0.9722 1.4318 0.9724 1.4312 0.9721 1.421 0.9724 1.359 0.9809 1.223 1.5394 1.5394 1.0956 1.5329 1.0969 1.5303 1.0954 1.5152 1.096 1.0968 1.0944 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">7 8 9 11 12 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 8 8 8 12 12 16 4 4 4 9 9 18 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">20 21 22 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 12 16 17 16 17 17 9 18 19 18 19 19 6 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">107.9525 107.5212 108.026 107.3435 111.8623 108.0871 108.7493 105.5015 114.9572 109.7428 109.3678 108.5361 108.9983 105.0275 116.4651 109.3495 107.8642 108.8221 107.5233 105.9153 116.0234 109.6306 108.4434 114.7719 109.7306 110.0891 109.0998 106.1378 106.6588 112.1348 107.9978 106.9779 110.3584 111.0989 108.1026 122.8511 111.5077 125.6149</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">20 20 20 21 21 21 22 22 22 23 23 23 24 24 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 3 7 7 7 15 15 15 8 8 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">7 7 7 8 8 8 9 9 9 11 11 11 12 12 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 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">8 9 13 7 10 14 7 11 15 9 18 19 6 10 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 12 16 17 12 16 17 12 16 17 4 18 19 4 18 19 4 18 19 5 6 5 6 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">57.701 -67.7222 175.0467 -54.6405 177.585 62.2218 -68.2434 58.1771 173.9637 -55.6717 -177.4776 66.3687 -0.5893 -178.8208 50.9386 174.3374 -63.1147 172.6043 -63.9969 58.551 -63.6394 59.7594 -177.6927 67.4092 -53.9507 -177.1761 -53.8964 -175.2564 61.5182 -177.8513 60.7888 -62.4366 66.3136 -170.4319 -53.3378 -56.846 66.4086 -176.4973 179.8341 -56.9113 60.1828 58.4929 178.939 -61.166 -179.4569 -59.0109 60.8841 -55.6134 64.8326 -175.2723 119.1465 -59.0259 -4.445 177.3826 -119.028 62.7996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">127</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4367 LenP2D= 15121.</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= 144 RedAO= T EigKep= 2.26D-03 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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 23 out of a maximum of 127</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="66">0.00052 0.00239 0.00435 0.00557 0.00629 0.00985 0.01235 0.01630 0.01961 0.02240 0.03718 0.03948 0.04046 0.04514 0.04699 0.04939 0.05156 0.05345 0.05581 0.05747 0.05876 0.07803 0.07852 0.08463 0.09514 0.11711 0.13155 0.13821 0.15267 0.16047 0.16255 0.16354 0.17206 0.17566 0.18254 0.18358 0.20070 0.20831 0.22097 0.23111 0.24126 0.24198 0.28248 0.28865 0.29122 0.29807 0.31923 0.34007 0.34024 0.34052 0.34146 0.34222 0.34478 0.34680 0.38595 0.40511 0.41708 0.42123 0.43841 0.48402 0.51112 0.52561 0.52947 0.53021 0.53223 0.91893</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.60862940D-08.</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">0.00122175 0.00000115 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000091 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="117">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="117">2.80334 1.88270 2.76190 1.88236 2.81195 1.88049 2.76145 1.87729 2.66907 1.88178 2.35240 2.92923 2.95430 2.08038 2.91776 2.11005 2.90111 2.08800 2.87018 2.09080 2.08159 2.08258 2.10718 1.87454 1.85564 1.88310 1.87461 1.89817 1.86746 1.93899 1.81959 1.97032 1.91147 1.94838 1.90515 1.85830 1.92323 2.03854 1.86635 1.87123 1.94312 1.90720 1.78463 1.97201 1.94384 1.90361 2.00571 1.91998 1.88905 1.90100 1.85679 1.88708 1.93651 1.85529 1.94519 1.93306 1.90612 1.88683 2.11982 1.95158 2.21088 1.45204 -0.70579 -2.80681 -0.68696 -2.90183 1.35768 -1.05684 1.13357 -3.13421 -0.80320 -2.90612 1.32511 0.03678 3.13560 0.89104 2.99909 -1.18927 3.02944 -1.14569 0.94913 -1.07122 1.03683 3.13165 0.02837 -2.12553 2.00794 -2.06950 2.05979 -0.08992 2.05135 -0.10255 -2.25226 0.92102 3.07374 -1.15110 -1.21162 0.94110 2.99945 2.97934 -1.15112 0.90723 1.04460 3.10076 -1.10636 -3.06497 -1.00880 1.06726 -0.89312 1.16305 -3.04407 1.09540 -2.09168 -1.06740 2.02870 -3.09771 -0.00161</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="117">-0.00002 0.00001 0.00007 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00005 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00005 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00005 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="117">0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00013 -0.00001 -0.00007 0.00003 -0.00026 0.00000 0.00006 -0.00006 0.00001 0.00002 0.00005 0.00001 0.00000 0.00005 0.00000 0.00007 0.00007 0.00010 0.00007 0.00001 0.00012 -0.00002 0.00011 0.00003 -0.00027 0.00003 -0.00005 0.00006 -0.00005 -0.00016 0.00013 0.00007 -0.00011 0.00020 0.00004 -0.00003 0.00006 -0.00015 -0.00026 0.00023 0.00024 -0.00012 -0.00004 -0.00006 0.00007 -0.00007 0.00004 0.00001 0.00013 -0.00019 0.00004 -0.00015 0.00011 0.00064 0.00053 0.00044 -0.00024 -0.00005 -0.00014 -0.00153 -0.00150 -0.00158 0.00007 0.00006 0.00031 0.00044 0.00050 0.00000 -0.00008 0.00001 0.00008 0.00000 0.00009 -0.00007 -0.00014 -0.00005 -0.00001 -0.00017 0.00001 -0.00017 -0.00032 -0.00015 0.00014 -0.00002 0.00016 -0.00092 -0.00109 -0.00089 -0.00079 -0.00096 -0.00076 -0.00092 -0.00108 -0.00088 0.00088 0.00084 0.00070 0.00087 0.00083 0.00068 0.00081 0.00077 0.00063 0.00061 0.00067 0.00058 0.00064 0.00073 0.00079</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="117">-0.00016 -0.00001 0.00008 0.00002 -0.00006 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00009 0.00003 -0.00011 0.00001 -0.00003 0.00004 0.00008 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00023 0.00018 0.00017 0.00005 -0.00011 0.00003 0.00013 -0.00009 0.00010 -0.00005 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00008 0.00020 -0.00010 -0.00009 -0.00009 0.00001 0.00000 -0.00018 0.00004 0.00013 -0.00003 0.00005 0.00011 0.00003 -0.00005 -0.00002 -0.00001 -0.00007 -0.00001 0.00007 -0.00005 0.00143 0.00159 0.00156 -0.00001 0.00002 -0.00002 -0.00129 -0.00120 -0.00116 0.00004 -0.00003 0.00006 0.00006 0.00009 -0.00007 -0.00008 -0.00005 -0.00017 -0.00018 -0.00015 -0.00021 -0.00022 -0.00019 -0.00063 -0.00088 -0.00077 -0.00045 -0.00070 -0.00058 -0.00049 -0.00074 -0.00062 -0.00035 -0.00032 -0.00034 -0.00031 -0.00029 -0.00031 -0.00033 -0.00030 -0.00033 0.00048 0.00058 0.00047 0.00066 0.00076 0.00066 0.00049 0.00060 0.00049 -0.00009 -0.00006 0.00004 0.00008 -0.00007 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="117">-0.00015 0.00002 0.00007 0.00000 -0.00003 -0.00002 0.00005 -0.00003 0.00012 -0.00001 -0.00007 0.00000 -0.00017 0.00002 -0.00005 -0.00005 -0.00002 0.00006 0.00013 -0.00002 0.00001 0.00004 -0.00001 0.00005 -0.00017 0.00028 0.00023 0.00005 0.00001 0.00001 0.00024 -0.00006 -0.00016 -0.00002 -0.00008 0.00008 -0.00006 -0.00018 0.00014 0.00010 -0.00004 0.00040 -0.00006 -0.00011 -0.00002 -0.00014 -0.00026 0.00006 0.00028 0.00001 -0.00006 -0.00002 0.00018 -0.00004 -0.00001 -0.00001 0.00012 -0.00026 0.00003 -0.00008 0.00006 0.00207 0.00212 0.00200 -0.00025 -0.00003 -0.00016 -0.00282 -0.00270 -0.00274 0.00010 0.00004 0.00037 0.00050 0.00059 -0.00007 -0.00016 -0.00004 -0.00009 -0.00018 -0.00005 -0.00028 -0.00037 -0.00024 -0.00064 -0.00105 -0.00076 -0.00062 -0.00103 -0.00073 -0.00035 -0.00075 -0.00046 -0.00127 -0.00141 -0.00123 -0.00111 -0.00125 -0.00107 -0.00125 -0.00139 -0.00121 0.00136 0.00142 0.00117 0.00153 0.00159 0.00134 0.00131 0.00137 0.00112 0.00051 0.00061 0.00062 0.00072 0.00067 0.00077</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="117">2.80319 1.88272 2.76197 1.88236 2.81193 1.88048 2.76151 1.87726 2.66919 1.88177 2.35233 2.92923 2.95413 2.08041 2.91772 2.11000 2.90109 2.08806 2.87031 2.09078 2.08160 2.08262 2.10717 1.87459 1.85547 1.88338 1.87485 1.89822 1.86746 1.93900 1.81983 1.97027 1.91131 1.94836 1.90507 1.85837 1.92317 2.03836 1.86649 1.87133 1.94308 1.90760 1.78457 1.97189 1.94381 1.90347 2.00546 1.92003 1.88934 1.90100 1.85673 1.88706 1.93670 1.85525 1.94518 1.93305 1.90624 1.88657 2.11984 1.95151 2.21094 1.45411 -0.70367 -2.80482 -0.68721 -2.90185 1.35752 -1.05966 1.13086 -3.13695 -0.80309 -2.90608 1.32548 0.03727 3.13618 0.89097 2.99893 -1.18931 3.02935 -1.14587 0.94907 -1.07150 1.03646 3.13140 0.02773 -2.12657 2.00719 -2.07012 2.05877 -0.09066 2.05101 -0.10330 -2.25272 0.91974 3.07233 -1.15233 -1.21273 0.93985 2.99838 2.97809 -1.15251 0.90602 1.04596 3.10218 -1.10518 -3.06344 -1.00722 1.06860 -0.89181 1.16442 -3.04295 1.09591 -2.09107 -1.06678 2.02942 -3.09704 -0.00084</array>
                     </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">0.000067 0.000016 0.003614 0.001222</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">-1.810468e-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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">7 20 8 21 9 22 11 23 12 24 12 8 9 13 10 14 11 15 12 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4835 0.9963 1.4615 0.9961 1.488 0.9951 1.4613 0.9934 1.4124 0.9958 1.2448 1.5501 1.5634 1.1009 1.544 1.1166 1.5352 1.1049 1.5188 1.1064 1.1015 1.1021 1.1151</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-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 =    0.0|-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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">7 8 9 11 12 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 8 8 8 12 12 16 4 4 4 9 9 18 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">20 21 22 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 12 16 17 16 17 17 9 18 19 18 19 19 6 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">107.403 106.3202 107.8936 107.4073 108.7571 106.9974 111.0957 104.2548 112.8913 109.5194 111.6341 109.1569 106.4725 110.1932 116.7999 106.9339 107.2134 111.3323 109.2746 102.2519 112.9876 111.3738 109.0687 114.919 110.0066 108.2348 108.9191 106.3863 108.1217 110.9541 106.3001 111.4512 110.7562 109.2125 108.1073 121.4567 111.8175 126.6741</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-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 =    0.0|-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">20 20 20 21 21 21 22 22 22 23 23 23 24 24 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 3 7 7 7 15 15 15 8 8 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">7 7 7 8 8 8 9 9 9 11 11 11 12 12 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 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">8 9 13 7 10 14 7 11 15 9 18 19 6 10 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 12 16 17 12 16 17 12 16 17 4 18 19 4 18 19 4 18 19 5 6 5 6 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">83.1958 -40.439 -160.8185 -39.3597 -166.2624 77.7893 -60.5527 64.9485 -179.5772 -46.0198 -166.5082 75.923 2.1071 179.6565 51.0529 171.8355 -68.1403 173.5741 -65.6433 54.381 -61.3766 59.406 179.4303 1.6256 -121.7837 115.0468 -118.5734 118.0174 -5.1522 117.5338 -5.8754 -129.045 52.7703 176.1121 -65.953 -69.4209 53.9209 171.8558 170.7038 -65.9544 51.9805 59.8509 177.6606 -63.3896 -175.6099 -57.8002 61.1496 -51.1721 66.6376 -174.4126 62.7618 -119.8446 -61.1578 116.2358 -177.4856</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-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="-1.0015"
                                 y3="1.8882"
                                 z3="0.8578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.5737" y3="2.0184" z3="0.0386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.9981"
                                 y3="0.3325"
                                 z3="-1.3585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.6234"
                                 y3="-1.4013"
                                 z3="0.1591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.8996"
                                 y3="-2.2258"
                                 z3="0.0196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.0649"
                                 y3="-0.4720"
                                 z3="0.8633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.3911"
                                 y3="0.6695"
                                 z3="0.4146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.7357"
                                 y3="1.0300"
                                 z3="-0.5704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4838"
                                 y3="-0.2517"
                                 z3="-0.1574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.6089"
                                 y3="-0.1294"
                                 z3="-1.0635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.6730"
                                 y3="-0.5347"
                                 z3="0.7632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.2883"
                                 y3="-0.9237"
                                 z3="0.0335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.0358"
                                 y3="0.2119"
                                 z3="1.3139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.3053"
                                 y3="1.5247"
                                 z3="-1.4497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.0403"
                                 y3="-1.2082"
                                 z3="-0.4546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.0085"
                                 y3="-0.8090"
                                 z3="-1.6791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.4119"
                                 y3="0.2508"
                                 z3="-1.7066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.3324"
                                 y3="-1.0016"
                                 z3="1.6925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.2011"
                                 y3="0.3895"
                                 z3="1.0204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.3243"
                                 y3="2.3640"
                                 z3="0.0739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.0043"
                                 y3="2.7592"
                                 z3="0.3081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.4843"
                                 y3="1.1388"
                                 z3="-1.1166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.8892"
                                 y3="-0.9971"
                                 z3="-0.6844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.3223"
                                 y3="-2.7409"
                                 z3="0.7395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.06059999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-10,12H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.705494 0.000000 2.885377 4.189499 0.000000 4.264194 6.222437 2.819711 0.000000 5.103328 4.256736 4.861700 5.585946 0.000000 4.701721 3.017598 5.587270 6.789172 2.268384 0.000000 1.433263 2.412747 2.416589 3.847240 3.712963 3.667191 0.000000 2.407099 1.431803 2.929381 5.044318 3.507563 3.120364 1.539436 0.000000 2.417109 3.813145 1.431236 2.449416 3.921198 4.667015 1.539411 2.596055 0.000000 3.817891 2.414313 3.648400 5.521725 2.377500 2.439235 2.612091 1.532917 3.225022 0.000000 2.945048 5.007777 2.389380 1.420983 4.931676 5.739116 2.603591 3.980705 1.530291 4.672876 0.000000 4.405569 3.027645 4.678560 5.932291 1.358950 1.222992 3.140495 2.567529 3.836244 1.515225 5.029740 0.000000 2.023364 2.693505 3.360508 4.162418 3.330367 3.137867 1.095619 2.170192 2.165371 2.871090 2.863264 2.828916 0.000000 2.676642 2.016833 2.595248 5.156006 4.332076 4.117302 2.166092 1.096878 2.833110 2.141161 4.243622 3.482360 3.071410 0.000000 3.363271 4.181769 2.026863 2.662014 3.146965 4.373959 2.168577 2.859567 1.095405 2.924522 2.145308 3.376205 2.510432 3.204623 0.000000 4.213176 3.356208 3.231942 5.018396 2.384735 3.287271 2.920346 2.164615 2.972829 1.096038 4.426456 2.141038 3.308539 2.448116 2.419988 0.000000 4.572584 2.621586 4.424472 6.529557 3.061987 2.748315 3.540001 2.169735 4.222441 1.096786 5.707287 2.103016 3.843278 2.475193 3.951439 1.758825 0.000000 3.289219 5.207053 3.346667 2.043956 4.712439 5.486246 2.862560 4.319879 2.169009 4.887751 1.094350 4.910114 2.687804 4.817995 2.514407 4.750410 5.969151 0.000000 2.666605 5.139646 2.666388 2.031536 5.818809 6.326896 2.888164 4.294098 2.178869 5.267637 1.095074 5.729920 3.255028 4.436768 3.065506 5.142415 6.241918 1.772433 0.000000 0.972155 2.918748 2.575416 4.412551 5.609166 5.284991 1.964248 2.537376 2.630746 4.014273 3.270564 4.884822 2.831785 2.383564 3.622234 4.310788 4.647040 3.868255 2.883902 0.000000 2.254783 0.972436 4.204858 6.224754 5.072969 3.872334 2.515021 1.958071 3.933554 3.254357 4.957764 3.909963 2.904886 2.258861 4.527954 4.084242 3.511755 5.214762 4.879369 2.373481 0.000000 2.580417 4.309936 0.972124 3.062200 5.641814 6.108052 2.635584 3.267808 1.963302 4.285491 2.523858 5.324880 3.621792 2.835797 2.834041 4.038562 5.010930 3.534887 2.375294 2.064947 4.101926 0.000000 4.363731 6.281659 2.408009 0.972378 5.959490 7.143571 4.027662 5.050924 2.572800 5.579043 1.946407 6.219508 4.567331 4.953684 2.865938 5.001227 6.504307 2.841355 2.302712 4.295431 6.248295 2.592800 0.000000 5.700018 4.868532 5.702039 6.122315 0.980948 2.390541 4.370232 4.295675 4.635401 3.252642 5.460852 1.949823 3.778498 5.201560 3.883571 3.362727 3.865450 5.059605 6.355018 6.308781 5.672242 6.449851 6.606895 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2753038 0.5604305 0.4573220</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.75836 -10.03926 -9.97186 -9.97093 -9.96715 -9.95117 -9.92236 -1.04070 -1.00270 -0.97814 -0.95224 -0.94738 -0.94469 -0.74329 -0.70749 -0.65437 -0.60764 -0.58512 -0.55370 -0.50050 -0.49352 -0.48459 -0.46002 -0.44912 -0.43672 -0.41869 -0.41668 -0.40962 -0.38585 -0.37198 -0.36911 -0.35423 -0.33603 -0.33103 -0.30261 -0.29029 -0.28448 -0.28028 -0.27339 -0.25857 -0.23666 -0.22592 -0.21309</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="96">-0.04657 -0.02076 0.03330 0.03731 0.06573 0.07819 0.08182 0.09773 0.10823 0.11647 0.12760 0.13704 0.14644 0.14974 0.15177 0.16381 0.17850 0.19335 0.19857 0.21196 0.22094 0.22856 0.25483 0.26386 0.29856 0.30369 0.32954 0.34021 0.34762 0.36684 0.37417 0.38688 0.39896 0.40216 0.40857 0.42431 0.43682 0.47286 0.48786 0.50950 0.52684 0.53836 0.59046 0.60970 0.62324 0.63757 0.65267 0.65894 0.67475 0.70541 0.74213 0.75358 0.78069 0.79522 0.80046 0.81885 0.83028 0.84942 0.86175 0.87762 0.90475 0.90964 0.92759 0.94568 0.97369 1.00653 1.02243 1.03921 1.07815 1.08743 1.11513 1.14054 1.15401 1.18322 1.19365 1.24095 1.31125 1.41770 1.58318 1.62898 1.66618 1.69162 1.71771 1.75497 22.36246 22.43597 22.54650 22.58853 22.62951 22.63975 41.44004 41.46522 41.49250 41.50328 41.51879 41.54305</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc: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:occupation"
                            size="144">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-18.81780 -18.79740 -18.79392 -18.76320 -18.76231 -18.75836 -10.03926 -9.97186 -9.97093 -9.96715 -9.95117 -9.92236 -1.04070 -1.00270 -0.97814 -0.95224 -0.94738 -0.94469 -0.74329 -0.70749 -0.65437 -0.60764 -0.58512 -0.55370 -0.50050 -0.49352 -0.48459 -0.46002 -0.44912 -0.43672 -0.41869 -0.41668 -0.40962 -0.38585 -0.37198 -0.36911 -0.35423 -0.33603 -0.33103 -0.30261 -0.29029 -0.28448 -0.28028 -0.27339 -0.25857 -0.23666 -0.22592 -0.21309 -0.04657 -0.02076 0.03330 0.03731 0.06573 0.07819 0.08182 0.09773 0.10823 0.11647 0.12760 0.13704 0.14644 0.14974 0.15177 0.16381 0.17850 0.19335 0.19857 0.21196 0.22094 0.22856 0.25483 0.26386 0.29856 0.30369 0.32954 0.34021 0.34762 0.36684 0.37417 0.38688 0.39896 0.40216 0.40857 0.42431 0.43682 0.47286 0.48786 0.50950 0.52684 0.53836 0.59046 0.60970 0.62324 0.63757 0.65267 0.65894 0.67475 0.70541 0.74213 0.75358 0.78069 0.79522 0.80046 0.81885 0.83028 0.84942 0.86175 0.87762 0.90475 0.90964 0.92759 0.94568 0.97369 1.00653 1.02243 1.03921 1.07815 1.08743 1.11513 1.14054 1.15401 1.18322 1.19365 1.24095 1.31125 1.41770 1.58318 1.62898 1.66618 1.69162 1.71771 1.75497 22.36246 22.43597 22.54650 22.58853 22.62951 22.63975 41.44004 41.46522 41.49250 41.50328 41.51879 41.54305</array>
                     <matrix cols="144"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                            dictRef="x:label"
                            size="144">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="144">1.13231 0.85947 0.94449 0.91406 1.26164 1.06897 1.12996 0.45387 0.29733 0.35551 1.13229 0.85949 0.94312 0.91186 1.14115 1.03949 1.28273 0.38774 0.25138 0.45386 1.13230 0.85950 0.94366 0.90500 1.24133 1.09851 1.12466 0.43794 0.29322 0.38504 1.13229 0.85954 0.94479 0.89002 1.18645 1.18821 1.09192 0.41231 0.42288 0.28158 1.13230 0.85942 0.95372 0.86044 1.23873 1.04499 1.19196 0.47613 0.23411 0.41024 1.13250 0.85916 0.97867 0.83327 1.03544 1.26807 1.08935 0.29001 0.41588 0.28598 1.17438 0.81401 0.74330 0.55250 0.87961 0.76175 0.93662 0.04953 0.02466 0.26169 1.17440 0.81407 0.74439 0.54223 0.84202 0.82980 0.89560 0.06459 0.14567 0.04144 1.17438 0.81406 0.74624 0.53282 0.88830 0.91875 0.77285 0.07974 0.17669 0.06393 1.17417 0.81417 0.72807 0.64504 0.91623 0.90876 0.89292 0.15327 0.11335 0.15252 1.17432 0.81420 0.74348 0.58561 0.83648 0.88162 0.90710 0.12235 0.15439 0.14560 1.17460 0.81397 0.81035 0.21731 0.79806 0.81025 0.85234 0.14738 0.08225 0.13522 0.51815 0.20498 0.52200 0.25757 0.51795 0.20667 0.51092 0.23771 0.50705 0.23713 0.51818 0.25441 0.52000 0.28180 0.50164 0.18186 0.49483 0.16207 0.50105 0.17959 0.49452 0.16056 0.47791 0.14377</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1520 1.1773 -1.8574</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0769</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.5795 -65.9655 -73.5073</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.5296 -0.3820 -7.0408</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.5620 8.0519 0.5101 -17.5296 -0.3820 -7.0408</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.6793 12.2612 6.1783 21.8888 12.1622 -33.0691 8.6262 -9.4333 2.9027 -5.0371</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2068.4608 -624.3527 -316.1348 -175.2487 47.3336 -95.1745 -36.6950 -10.8023 -5.8221 -457.0437 -372.9268 -171.0690 0.4037 57.7649 6.3133</array>
                  </list>
               </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="-0.892212"
                                 y3="2.318802"
                                 z3="0.488055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.769818"
                                 y3="1.849281"
                                 z3="0.02163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.827116"
                                 y3="1.01318"
                                 z3="-0.742895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.098016"
                                 y3="-1.86131"
                                 z3="-0.476404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.232756"
                                 y3="-1.316219"
                                 z3="1.309314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.390747"
                                 y3="-1.238437"
                                 z3="0.462785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.49403"
                                 y3="0.918096"
                                 z3="0.20497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.802435"
                                 y3="0.978033"
                                 z3="-0.642585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.648254"
                                 y3="0.137254"
                                 z3="-0.503631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.525978"
                                 y3="-0.360732"
                                 z3="-0.903684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.093069"
                                 y3="-1.1102"
                                 z3="0.272801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.181169"
                                 y3="-0.982794"
                                 z3="0.317224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.266588"
                                 y3="0.495426"
                                 z3="1.195717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.521652"
                                 y3="1.401308"
                                 z3="-1.636957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.363798"
                                 y3="-0.15847"
                                 z3="-1.529538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.822151"
                                 y3="-1.09168"
                                 z3="-1.344674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.332988"
                                 y3="-0.180186"
                                 z3="-1.631355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.24517"
                                 y3="-1.79701"
                                 z3="0.427328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.476408"
                                 y3="-0.80219"
                                 z3="1.273586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.399828"
                                 y3="2.649897"
                                 z3="-0.302694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.250134"
                                 y3="2.61518"
                                 z3="0.389801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.151683"
                                 y3="1.337018"
                                 z3="0.140301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.765688"
                                 y3="-1.208341"
                                 z3="-0.815116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.708732"
                                 y3="-1.723805"
                                 z3="2.08322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.06059999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-10,12H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.743065 0.000000 2.638890 4.734487 0.000000 4.823804 6.141036 2.899499 0.000000 4.289910 3.459329 5.110795 4.716089 0.000000 5.567614 3.515114 6.721998 6.585900 2.319393 0.000000 1.483463 2.454735 2.520076 3.869123 3.032083 4.450684 0.000000 2.438819 1.461535 3.631107 4.827318 3.042807 3.582449 1.550084 0.000000 2.512806 3.858776 1.488022 2.469171 3.701293 5.312063 1.563350 2.594628 0.000000 3.868396 2.408282 4.567595 4.880126 2.428229 2.472845 2.635327 1.544014 3.237868 0.000000 3.639566 4.872731 2.465605 1.461299 3.489686 5.488603 2.583701 3.685456 1.535203 3.878572 0.000000 4.513911 2.877019 5.494605 5.410307 1.412410 1.244837 3.283698 2.582050 4.073425 1.518833 4.276366 0.000000 2.053507 2.712629 3.253089 4.045636 2.354356 4.113340 1.100891 2.180613 2.219251 2.890292 2.601122 2.991387 0.000000 2.712284 2.123560 3.487727 5.009347 4.070766 4.428191 2.158193 1.116592 2.755132 2.156652 4.097757 3.500967 3.076685 0.000000 3.229543 4.031964 2.032946 2.648824 4.017655 5.267007 2.219010 2.602093 1.104922 2.963682 2.164729 4.081278 3.009728 2.449361 0.000000 4.234303 3.378477 4.255552 4.088267 2.694934 3.144221 2.858833 2.185641 2.884533 1.106404 3.333928 2.149579 3.187137 2.527987 2.383994 0.000000 4.597690 2.677360 5.370304 5.801370 3.338954 2.573746 3.545468 2.159104 4.150039 1.101529 4.907211 2.112863 3.899562 2.404599 3.698252 1.787634 0.000000 4.131365 4.748703 3.430619 2.062500 2.673794 4.669580 2.825855 3.610853 2.184157 3.393192 1.102052 3.523473 2.608315 4.196686 2.555036 2.812703 4.433453 0.000000 3.587105 5.160245 2.735829 2.137896 3.744782 5.938957 2.833928 4.194247 2.174142 4.577607 1.115074 4.758179 2.563820 4.723878 3.083793 4.221324 5.652951 1.794928 0.000000 0.996284 3.285244 2.215800 4.823381 5.025848 6.217291 2.019240 2.785789 2.532878 4.240923 3.866537 5.138510 2.858534 2.651664 3.064861 4.474630 4.869151 4.509084 3.944691 0.000000 2.164980 0.996104 4.524751 6.300450 4.037536 4.408845 2.440566 1.986581 3.916503 3.256570 5.006910 3.717191 2.728242 2.472230 4.267275 4.114897 3.615483 5.069060 5.132894 2.739170 0.000000 2.487978 4.949511 0.995114 3.257685 5.256383 7.038490 2.691245 4.046829 2.028394 5.084563 2.669663 5.818259 3.185271 4.081197 2.867295 4.888259 5.960058 3.679581 2.513274 2.233582 4.590417 0.000000 4.732426 6.378952 2.412735 0.993418 5.432245 7.269697 4.033120 5.067321 2.528077 5.359853 1.997712 6.057902 4.380636 5.085959 2.716929 4.619774 6.238365 2.871099 2.487947 4.554764 6.421028 2.787235 0.000000 5.064793 4.125630 6.004326 5.447514 0.995796 2.385490 3.919136 3.943515 4.628682 3.288307 4.255328 1.972570 3.100731 5.001521 4.994270 3.596674 4.070690 3.387163 4.361224 5.872393 4.680253 6.063597 6.215733 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2211465 0.5840995 0.4453388</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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4377 LenP2D= 15168.</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= 144 RedAO= T EigKep= 2.86D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24.</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">-686.014175420987</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.116170458648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101995037661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.213854738115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097684279467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.401532800671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.812321937444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.243095114506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.841562313835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.328920287342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085825172836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.331895398647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002975111306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.332269333190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000373934543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.332292798923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023465733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.332250703139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000042095784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.332250358839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000344300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.332251027623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000668784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.332251100607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.332251157288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.332251157997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.332251158026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.332251158039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-686.332251158</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.842364430843e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.191875288379e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.031633462871e+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">Keep J ints in memory in canonical form, NReq=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">-8.46659686e-01 4.63193111e-01 -7.30767370e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003191968 0.019092420 0.023535675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029352130 0.001053058 0.004769699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004122949 -0.003328100 -0.035279759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008442989 -0.027011689 0.002348174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017855220 -0.028425448 -0.011359172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027968057 0.011237450 0.027416896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000472295 -0.027578820 -0.001012491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002031133 -0.002122705 -0.005290975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012500273 -0.010146684 0.013064803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002111320 -0.007680191 -0.002910085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010745891 0.008948103 0.014998585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015788960 0.020809913 -0.016070135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003214856 -0.000109324 0.005124395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011591682 -0.005588258 -0.012890076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001423041 -0.004549608 -0.002773155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003303334 -0.001927199 -0.001898894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001854062 0.007549091 -0.002007425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004377 -0.004341059 0.004444052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003441583 0.014934911 0.006545565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008811587 0.013276353 -0.013919958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007466652 0.012606628 0.010336419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011893385 0.016066073 0.000937745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005115929 0.002802244 -0.017083633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006688278 -0.005567159 0.008973749</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035279759</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012866931</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">-686.358369363191</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.358425126771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055763581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.358422154306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002972465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.358426600860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004446554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.358426605367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.358426655289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.358426656889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.358426656966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.358426656975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-686.358426657</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.833635762710e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.176553852507e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.024548267408e+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">Keep J ints in memory in canonical form, NReq=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="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" dictRef="x:label" size="144">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="144">-18.821379 -18.799705 -18.792110 -18.776313 -18.766375 -18.765557 -10.049509 -9.979419 -9.977666 -9.973073 -9.958498 -9.933644 -1.025411 -0.979089 -0.954344 -0.946145 -0.933848 -0.928402 -0.746596 -0.709102 -0.647739 -0.595313 -0.581658 -0.547871 -0.494565 -0.488867 -0.463452 -0.452193 -0.443641 -0.438633 -0.417822 -0.408194 -0.403106 -0.387664 -0.370721 -0.365008 -0.352993 -0.341865 -0.336064 -0.300289 -0.296941 -0.288931 -0.285678 -0.266576 -0.262475 -0.241188 -0.230103 -0.225044 -0.062073 -0.012382 0.027694 0.046405 0.054587 0.061301 0.067021 0.080544 0.094699 0.108693 0.112522 0.121851 0.126238 0.129330 0.133916 0.159539 0.164829 0.179875 0.186163 0.198626 0.204151 0.226291 0.254033 0.263088 0.287145 0.304557 0.311144 0.326696 0.340406 0.361537 0.363486 0.363997 0.376645 0.393792 0.402722 0.415611 0.432013 0.462559 0.479526 0.488980 0.521493 0.533902 0.603850 0.609582 0.614092 0.630512 0.642582 0.657490 0.678204 0.701553 0.726106 0.750961 0.769189 0.786358 0.795432 0.816811 0.820214 0.839134 0.854127 0.875477 0.897226 0.901928 0.933472 0.955681 0.967996 0.988299 1.005352 1.014017 1.034380 1.056752 1.088111 1.143537 1.170188 1.182297 1.212373 1.286883 1.319047 1.364615 1.548960 1.581092 1.641829 1.671287 1.728296 1.771029 22.357605 22.421094 22.508179 22.596592 22.610083 22.628086 41.427128 41.450888 41.476800 41.496637 41.517453 41.536449</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="144">29.116356 29.118549 29.118441 29.116933 29.118784 29.118027 15.958324 15.959021 15.959857 15.958329 15.958590 15.954833 2.512462 2.356431 2.509585 2.862541 2.582383 2.701977 1.622367 1.684339 1.772572 1.777519 1.550777 1.717500 1.531736 1.597881 1.458454 1.432011 1.687968 1.670570 1.948190 1.735950 1.619961 1.527484 1.541976 1.532024 1.708465 2.088021 2.165329 1.971850 2.268783 2.233302 2.388964 2.234909 2.314243 2.449619 2.225696 2.241907 2.308970 1.888837 1.550375 1.741075 1.702644 1.615872 1.743299 1.310628 1.563803 1.835657 1.495488 1.958329 1.633972 1.771793 1.622524 1.649732 1.808572 1.886081 1.865613 1.646688 1.718704 2.126492 1.966966 1.834729 1.601153 1.578301 1.751139 1.928443 1.759548 1.915589 1.892331 2.071700 2.132410 1.835617 2.056902 2.163482 2.072788 2.388352 2.382734 2.288076 2.137349 1.903035 2.790023 2.483093 2.674199 2.406587 2.414610 2.633653 2.541595 2.463232 2.613690 2.757546 2.726526 2.619430 2.949521 2.784136 3.063411 2.614228 2.935136 2.926844 3.038638 3.005649 2.860774 2.918586 2.868505 2.686649 2.942535 2.878421 2.762650 2.736640 2.694307 2.773841 2.798327 2.756810 2.883638 2.771324 3.229641 3.165673 4.726408 4.890630 4.796671 4.968377 4.956849 5.060294 57.409462 57.414882 57.404129 57.392744 57.375585 57.384901 105.855633 105.852871 105.850400 105.848121 105.843449 105.844796</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.833635762710D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2892.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-13T04:21:01.000+02:00</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O O O C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.417609 -0.403114 -0.421170 -0.409983 -0.402046 -0.188337 -0.198034 -0.094203 -0.167756 -0.498507 -0.365161 0.158272 0.276868 0.220428 0.275377 0.251364 0.255817 0.227404 0.198194 0.316504 0.343096 0.319364 0.344919 0.378314</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.76556 -10.04951 -9.97942 -9.97767 -9.97307 -9.95850 -9.93364 -1.02541 -0.97909 -0.95434 -0.94615 -0.93385 -0.92840 -0.74660 -0.70910 -0.64774 -0.59531 -0.58166 -0.54787 -0.49456 -0.48887 -0.46345 -0.45219 -0.44364 -0.43863 -0.41782 -0.40819 -0.40311 -0.38766 -0.37072 -0.36501 -0.35299 -0.34186 -0.33606 -0.30029 -0.29694 -0.28893 -0.28568 -0.26658 -0.26248 -0.24119 -0.23010 -0.22504</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="96">-0.06207 -0.01238 0.02769 0.04640 0.05459 0.06130 0.06702 0.08054 0.09470 0.10869 0.11252 0.12185 0.12624 0.12933 0.13392 0.15954 0.16483 0.17987 0.18616 0.19863 0.20415 0.22629 0.25403 0.26309 0.28714 0.30456 0.31114 0.32670 0.34041 0.36154 0.36349 0.36400 0.37664 0.39379 0.40272 0.41561 0.43201 0.46256 0.47953 0.48898 0.52149 0.53390 0.60385 0.60958 0.61409 0.63051 0.64258 0.65749 0.67820 0.70155 0.72611 0.75096 0.76919 0.78636 0.79543 0.81681 0.82021 0.83913 0.85413 0.87548 0.89723 0.90193 0.93347 0.95568 0.96800 0.98830 1.00535 1.01402 1.03438 1.05675 1.08811 1.14354 1.17019 1.18230 1.21237 1.28688 1.31905 1.36461 1.54896 1.58109 1.64183 1.67129 1.72830 1.77103 22.35760 22.42109 22.50818 22.59659 22.61008 22.62809 41.42713 41.45089 41.47680 41.49664 41.51745 41.53645</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc: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:occupation"
                               size="144">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-18.82138 -18.79971 -18.79211 -18.77631 -18.76637 -18.76556 -10.04951 -9.97942 -9.97767 -9.97307 -9.95850 -9.93364 -1.02541 -0.97909 -0.95434 -0.94615 -0.93385 -0.92840 -0.74660 -0.70910 -0.64774 -0.59531 -0.58166 -0.54787 -0.49456 -0.48887 -0.46345 -0.45219 -0.44364 -0.43863 -0.41782 -0.40819 -0.40311 -0.38766 -0.37072 -0.36501 -0.35299 -0.34186 -0.33606 -0.30029 -0.29694 -0.28893 -0.28568 -0.26658 -0.26248 -0.24119 -0.23010 -0.22504 -0.06207 -0.01238 0.02769 0.04640 0.05459 0.06130 0.06702 0.08054 0.09470 0.10869 0.11252 0.12185 0.12624 0.12933 0.13392 0.15954 0.16483 0.17987 0.18616 0.19863 0.20415 0.22629 0.25403 0.26309 0.28714 0.30456 0.31114 0.32670 0.34041 0.36154 0.36349 0.36400 0.37664 0.39379 0.40272 0.41561 0.43201 0.46256 0.47953 0.48898 0.52149 0.53390 0.60385 0.60958 0.61409 0.63051 0.64258 0.65749 0.67820 0.70155 0.72611 0.75096 0.76919 0.78636 0.79543 0.81681 0.82021 0.83913 0.85413 0.87548 0.89723 0.90193 0.93347 0.95568 0.96800 0.98830 1.00535 1.01402 1.03438 1.05675 1.08811 1.14354 1.17019 1.18230 1.21237 1.28688 1.31905 1.36461 1.54896 1.58109 1.64183 1.67129 1.72830 1.77103 22.35760 22.42109 22.50818 22.59659 22.61008 22.62809 41.42713 41.45089 41.47680 41.49664 41.51745 41.53645</array>
                        <matrix cols="144"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="144">-0.00001 -0.00020 0.58058 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00129 -0.07577 0.07074 -0.00063 0.03666 0.06410 0.02329 0.01774 -0.02267 -0.00995 -0.00613 0.00216 0.01269 -0.00376 -0.00905 0.02059 -0.00853 0.00966 -0.00410 -0.00346 -0.00634 -0.00007 0.01714 0.01484 -0.00367 -0.00986 -0.02358 -0.02720 -0.00344 -0.01202 -0.00858 0.00068 0.00491 -0.00262 0.00312 0.00270 0.00521 -0.03975 -0.00209 -0.02962 -0.00577 -0.00153 -0.01182 0.00505 0.02682 0.00607 -0.00447 0.00760 -0.01083 -0.00401 -0.00745 0.01036 0.00676 0.00803 0.00285 0.01074 0.01134 -0.01699 -0.00237 -0.00284 -0.00788 0.00798 -0.00045 0.00099 0.00370 -0.00272 0.00056 0.00326 -0.00597 -0.00706 0.00723 -0.00347 -0.00314 -0.00675 -0.00309 0.00684 0.00533 -0.00578 0.00565 0.01344 0.00417 -0.00134 0.00452 0.00612 -0.00203 0.00056 0.00561 -0.01029 0.01688 -0.00166 0.00445 -0.00715 -0.00422 0.00563 0.00366 0.02072 0.01437 -0.01481 0.00591 0.01595 0.02801 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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-686.3584267</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.565E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.544E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.9078306,0.5566343,7.3511963,-5.8561934,-2.4143299,-3.3005956</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H12O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.150214 0.4656816 0.1298113</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.89221241"
                        y3="2.31880177"
                        z3="0.48805515">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004016 -0.000030401 -0.000028816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000067845 0.000027865 0.000030524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000081489 0.000045288 0.000019189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020546 -0.000010573 -0.000004556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005449 -0.000013522 0.000009025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000739 -0.000002695 -0.000005900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001818 0.000026302 0.000001129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000059242 -0.000079939 -0.000030551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000038873 0.000016685 0.000029058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000040927 0.000059543 -0.000013773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000037283 0.000029103 -0.000000842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008150 -0.000022547 0.000003127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008985 -0.000025988 -0.000007422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000012485 0.000002894 0.000005845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002495 -0.000010054 -0.000023347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001824 0.000006881 -0.000003827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017161 -0.000009720 0.000003139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002436 0.000000590 0.000016683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007640 -0.000016170 -0.000007658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000009780 0.000016873 0.000007469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000018408 0.000003400 0.000013736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000044115 -0.000010327 -0.000001009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000058 -0.000002973 -0.000016830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004887 -0.000000516 0.000005606</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.76981772"
                        y3="1.84928109"
                        z3="0.02162987"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.82711614"
                        y3="1.01317987"
                        z3="-0.74289515"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.09801586"
                        y3="-1.8613099"
                        z3="-0.47640409"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.23275585"
                        y3="-1.31621868"
                        z3="1.30931426"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.39074653"
                        y3="-1.23843676"
                        z3="0.46278474"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.49402964"
                        y3="0.91809592"
                        z3="0.2049696"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.80243461"
                        y3="0.97803286"
                        z3="-0.64258478"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.64825435"
                        y3="0.13725361"
                        z3="-0.50363133"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.52597848"
                        y3="-0.3607319"
                        z3="-0.90368435"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.09306851"
                        y3="-1.11020021"
                        z3="0.27280148"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.18116874"
                        y3="-0.9827943"
                        z3="0.31722447"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.266588"
                        y3="0.49542555"
                        z3="1.19571697"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.52165175"
                        y3="1.40130817"
                        z3="-1.63695722"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.36379769"
                        y3="-0.15847013"
                        z3="-1.52953784"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.82215093"
                        y3="-1.09167978"
                        z3="-1.34467383"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.33298831"
                        y3="-0.18018618"
                        z3="-1.63135452"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.24516959"
                        y3="-1.7970104"
                        z3="0.42732802"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.47640762"
                        y3="-0.80219018"
                        z3="1.27358615"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.39982848"
                        y3="2.64989729"
                        z3="-0.3026937"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.25013355"
                        y3="2.61517986"
                        z3="0.38980109"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.15168263"
                        y3="1.33701849"
                        z3="0.14030135"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.76568804"
                        y3="-1.2083413"
                        z3="-0.81511612"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.70873248"
                        y3="-1.72380477"
                        z3="2.08321979"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.06059999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-10,12H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000000626</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H12O6)]</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="-0.89221"
                        y3="2.3188"
                        z3="0.48806"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.76982"
                        y3="1.84928"
                        z3="0.02163"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.82712"
                        y3="1.01318"
                        z3="-0.7429"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.09802"
                        y3="-1.86131"
                        z3="-0.4764"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.23276"
                        y3="-1.31622"
                        z3="1.30931"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.39075"
                        y3="-1.23844"
                        z3="0.46279"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.49403"
                        y3="0.9181"
                        z3="0.20497"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.80244"
                        y3="0.97803"
                        z3="-0.64259"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.64825"
                        y3="0.13725"
                        z3="-0.50363"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.52598"
                        y3="-0.36073"
                        z3="-0.90368"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.09307"
                        y3="-1.1102"
                        z3="0.2728"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.18117"
                        y3="-0.98279"
                        z3="0.31722"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.26659"
                        y3="0.49543"
                        z3="1.19572"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.52165"
                        y3="1.40131"
                        z3="-1.63696"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.3638"
                        y3="-0.15847"
                        z3="-1.52954"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.82215"
                        y3="-1.09168"
                        z3="-1.34467"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.33299"
                        y3="-0.18019"
                        z3="-1.63136"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.24517"
                        y3="-1.79701"
                        z3="0.42733"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.47641"
                        y3="-0.80219"
                        z3="1.27359"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.39983"
                        y3="2.6499"
                        z3="-0.30269"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.25013"
                        y3="2.61518"
                        z3="0.3898"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.15168"
                        y3="1.33702"
                        z3="0.1403"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.76569"
                        y3="-1.20834"
                        z3="-0.81512"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.70873"
                        y3="-1.72381"
                        z3="2.08322"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <formula concise="C 6 H 12 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.06059999999997</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/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-10,12H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/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-2503.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=000000626-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=3GB</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">000000626</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.000233 0.000064 0.103685 0.035215</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">-2.159813e-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">782.2835690502</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="-0.892212"
                                 y3="2.318802"
                                 z3="0.488055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.769818"
                                 y3="1.849281"
                                 z3="0.02163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.827116"
                                 y3="1.01318"
                                 z3="-0.742895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.098016"
                                 y3="-1.86131"
                                 z3="-0.476404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.232756"
                                 y3="-1.316219"
                                 z3="1.309314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.390747"
                                 y3="-1.238437"
                                 z3="0.462785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.49403"
                                 y3="0.918096"
                                 z3="0.20497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.802435"
                                 y3="0.978033"
                                 z3="-0.642585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.648254"
                                 y3="0.137254"
                                 z3="-0.503631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.525978"
                                 y3="-0.360732"
                                 z3="-0.903684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.093069"
                                 y3="-1.1102"
                                 z3="0.272801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.181169"
                                 y3="-0.982794"
                                 z3="0.317224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.266588"
                                 y3="0.495426"
                                 z3="1.195717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.521652"
                                 y3="1.401308"
                                 z3="-1.636957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.363798"
                                 y3="-0.15847"
                                 z3="-1.529538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.822151"
                                 y3="-1.09168"
                                 z3="-1.344674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.332988"
                                 y3="-0.180186"
                                 z3="-1.631355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.24517"
                                 y3="-1.79701"
                                 z3="0.427328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.476408"
                                 y3="-0.80219"
                                 z3="1.273586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.399828"
                                 y3="2.649897"
                                 z3="-0.302694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.250134"
                                 y3="2.61518"
                                 z3="0.389801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.151683"
                                 y3="1.337018"
                                 z3="0.140301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.765688"
                                 y3="-1.208341"
                                 z3="-0.815116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.708732"
                                 y3="-1.723805"
                                 z3="2.08322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.06059999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-10,12H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.743065 0.000000 2.638890 4.734487 0.000000 4.823804 6.141037 2.899499 0.000000 4.289911 3.459329 5.110795 4.716089 0.000000 5.567614 3.515115 6.721998 6.585901 2.319394 0.000000 1.483463 2.454736 2.520075 3.869123 3.032083 4.450685 0.000000 2.438819 1.461535 3.631107 4.827318 3.042808 3.582449 1.550085 0.000000 2.512806 3.858776 1.488022 2.469172 3.701293 5.312063 1.563350 2.594628 0.000000 3.868395 2.408282 4.567594 4.880125 2.428229 2.472846 2.635327 1.544014 3.237867 0.000000 3.639567 4.872731 2.465605 1.461298 3.489687 5.488604 2.583701 3.685457 1.535203 3.878572 0.000000 4.513911 2.877018 5.494605 5.410308 1.412410 1.244837 3.283698 2.582050 4.073425 1.518833 4.276367 0.000000 2.053507 2.712628 3.253089 4.045637 2.354356 4.113340 1.100890 2.180613 2.219250 2.890291 2.601123 2.991387 0.000000 2.712284 2.123560 3.487727 5.009347 4.070766 4.428191 2.158193 1.116591 2.755132 2.156651 4.097757 3.500966 3.076684 0.000000 3.229544 4.031964 2.032946 2.648824 4.017656 5.267008 2.219011 2.602093 1.104922 2.963682 2.164729 4.081278 3.009728 2.449361 0.000000 4.234303 3.378478 4.255552 4.088268 2.694933 3.144222 2.858833 2.185642 2.884533 1.106404 3.333928 2.149579 3.187137 2.527987 2.383994 0.000000 4.597690 2.677360 5.370303 5.801370 3.338954 2.573747 3.545468 2.159104 4.150038 1.101529 4.907211 2.112863 3.899562 2.404598 3.698252 1.787634 0.000000 4.131365 4.748703 3.430618 2.062500 2.673794 4.669581 2.825855 3.610854 2.184156 3.393192 1.102052 3.523474 2.608315 4.196686 2.555036 2.812703 4.433454 0.000000 3.587106 5.160245 2.735829 2.137895 3.744783 5.938958 2.833928 4.194248 2.174142 4.577607 1.115074 4.758179 2.563820 4.723878 3.083793 4.221325 5.652952 1.794928 0.000000 0.996284 3.285244 2.215800 4.823381 5.025848 6.217291 2.019239 2.785788 2.532877 4.240922 3.866537 5.138510 2.858533 2.651663 3.064860 4.474630 4.869150 4.509083 3.944691 0.000000 2.164980 0.996104 4.524751 6.300451 4.037537 4.408845 2.440566 1.986581 3.916502 3.256570 5.006910 3.717191 2.728242 2.472230 4.267275 4.114898 3.615483 5.069060 5.132895 2.739170 0.000000 2.487979 4.949512 0.995113 3.257684 5.256383 7.038491 2.691245 4.046830 2.028394 5.084562 2.669662 5.818259 3.185271 4.081197 2.867295 4.888260 5.960058 3.679580 2.513273 2.233583 4.590418 0.000000 4.732426 6.378952 2.412735 0.993418 5.432245 7.269697 4.033120 5.067321 2.528077 5.359852 1.997711 6.057902 4.380636 5.085959 2.716929 4.619774 6.238365 2.871099 2.487946 4.554763 6.421029 2.787235 0.000000 5.064793 4.125631 6.004326 5.447514 0.995796 2.385491 3.919136 3.943516 4.628682 3.288307 4.255328 1.972571 3.100732 5.001520 4.994270 3.596674 4.070691 3.387163 4.361224 5.872393 4.680253 6.063597 6.215732 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H12O6</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="0.887448"
                                 y3="2.136004"
                                 z3="-0.817827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.723894"
                                 y3="1.928262"
                                 z3="-0.004105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.863893"
                                 y3="0.802789"
                                 z3="0.313518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.903169"
                                 y3="-2.096439"
                                 z3="0.319002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.565193"
                                 y3="-1.378519"
                                 z3="-1.007583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.593763"
                                 y3="-1.047399"
                                 z3="0.067057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.431823"
                                 y3="0.805195"
                                 z3="-0.34664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.744746"
                                 y3="1.049579"
                                 z3="0.632504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.607565"
                                 y3="0.005457"
                                 z3="0.303061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.520987"
                                 y3="-0.195764"
                                 z3="1.11266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.868271"
                                 y3="-1.342053"
                                 z3="-0.38476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.360833"
                                 y3="-0.876916"
                                 z3="0.046103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.057176"
                                 y3="0.309522"
                                 z3="-1.255434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.316797"
                                 y3="1.541919"
                                 z3="1.538725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.430479"
                                 y3="-0.167228"
                                 z3="1.379943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.82038"
                                 y3="-0.935397"
                                 z3="1.544194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.21923"
                                 y3="0.117573"
                                 z3="1.904901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.962907"
                                 y3="-1.970216"
                                 z3="-0.369006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.147169"
                                 y3="-1.162716"
                                 z3="-1.449393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.508935"
                                 y3="2.499249"
                                 z3="-0.129068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.201715"
                                 y3="2.611349"
                                 z3="-0.507041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.099982"
                                 y3="1.013769"
                                 z3="-0.629879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.650163"
                                 y3="-1.469815"
                                 z3="0.509326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.158531"
                                 y3="-1.81859"
                                 z3="-1.675338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.06059999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-10,12H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2211465 0.5840994 0.4453387</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= 4656 NPrTT= 23724 LenC2= 4377 LenP2D= 15168.</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= 144 RedAO= T EigKep= 2.86D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24.</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">-686.064634928242</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.156412740047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091777811805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.238499771831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082087031784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.492218646131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.746281125700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.281933626493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.789714980362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.354552718904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072619092411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.357728501683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003175782779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.358292275632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000563773949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.358310803966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018528334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.358362578200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051774234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.358362297392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000280808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.358362712113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000414721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.358362716959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.358362743414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.358362743544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.358362743569</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">-686.358362743565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-686.358362744</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.833638567208e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.176554295463e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.024548506949e+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">Keep J ints in memory in canonical form, NReq=56109034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82774 IEndB=       82774 NGot=   402653184 MDV=   348068391</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068391 LenY=   348047214</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652796 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="9">Keep J ints in memory in canonical form, NReq=56033387.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 6.14D-15 1.33D-09 XBig12= 1.12D+02 5.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 6.14D-15 1.33D-09 XBig12= 7.56D+01 3.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 6.14D-15 1.33D-09 XBig12= 1.94D-01 9.90D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 6.14D-15 1.33D-09 XBig12= 1.20D-04 1.10D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 6.14D-15 1.33D-09 XBig12= 1.06D-08 8.78D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.14D-15 1.33D-09 XBig12= 5.63D-13 6.34D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.14D-15 1.33D-09 XBig12= 2.62D-16 1.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 339 with 75 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 85.78 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">101.907 2.713 82.375 -0.292 1.071 73.068</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">168.431 4.856 126.829 -1.825 -0.862 124.397</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">PT811.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-13T04:24:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.82137 -18.79970 -18.79210 -18.77631 -18.76638 -18.76556 -10.04950 -9.97941 -9.97767 -9.97307 -9.95850 -9.93364 -1.02540 -0.97909 -0.95434 -0.94614 -0.93385 -0.92840 -0.74659 -0.70910 -0.64774 -0.59531 -0.58166 -0.54787 -0.49456 -0.48886 -0.46345 -0.45219 -0.44364 -0.43863 -0.41782 -0.40819 -0.40310 -0.38766 -0.37072 -0.36501 -0.35299 -0.34186 -0.33606 -0.30029 -0.29694 -0.28893 -0.28567 -0.26657 -0.26247 -0.24118 -0.23011 -0.22505</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="96">-0.06207 -0.01237 0.02770 0.04641 0.05460 0.06131 0.06703 0.08054 0.09470 0.10870 0.11253 0.12186 0.12625 0.12933 0.13392 0.15955 0.16483 0.17989 0.18617 0.19863 0.20416 0.22629 0.25404 0.26308 0.28717 0.30457 0.31122 0.32672 0.34042 0.36155 0.36352 0.36402 0.37668 0.39380 0.40275 0.41563 0.43204 0.46257 0.47956 0.48899 0.52152 0.53391 0.60386 0.60959 0.61410 0.63052 0.64259 0.65750 0.67821 0.70157 0.72611 0.75098 0.76919 0.78639 0.79544 0.81684 0.82023 0.83915 0.85414 0.87549 0.89723 0.90194 0.93348 0.95569 0.96800 0.98831 1.00536 1.01401 1.03438 1.05675 1.08812 1.14355 1.17018 1.18230 1.21238 1.28688 1.31904 1.36462 1.54897 1.58111 1.64182 1.67129 1.72832 1.77103 22.35761 22.42110 22.50818 22.59659 22.61009 22.62809 41.42714 41.45090 41.47680 41.49664 41.51746 41.53645</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O O O C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.466150 -0.450806 -0.452921 -0.428638 -0.445128 -0.209620 -0.173777 -0.077125 -0.184051 -0.477315 -0.339835 0.219590 0.293562 0.209572 0.243343 0.231613 0.266040 0.251550 0.187837 0.354631 0.363065 0.349607 0.349893 0.385063</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O O O O O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.111519 -0.087740 -0.103313 -0.078745 -0.060065 -0.209620 0.119785 0.132447 0.059292 0.020338 0.099551 0.219590</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">1.15512347e+00 3.57314557e-01 -3.08154297e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.01906812e+02 2.71282222e+00 8.23745999e+01 -2.92435731e-01 1.07142816e+00 7.30675235e+01</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">-20.2702 -9.9499 -5.9027 -0.0005 0.0004 0.0007 21.7578 47.9525 51.6269</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">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="66">21.0099 47.8235 51.4828 98.4611 101.0870 141.5256 164.9111 190.4757 235.6379 293.4704 306.7006 318.1044 336.4036 380.8937 454.6376 459.0170 484.4905 494.7132 534.5822 539.7738 619.6616 651.5508 659.8755 718.7471 787.7587 826.1555 869.8778 917.4017 942.3883 986.4866 998.5011 1019.5612 1060.6366 1064.0223 1080.7309 1106.8562 1150.0188 1188.6984 1202.4460 1215.1454 1251.9450 1266.7144 1305.5823 1310.2199 1323.9261 1327.0721 1350.5096 1371.2735 1379.7240 1383.4637 1387.8784 1437.3638 1467.6107 1685.9713 2905.0042 2923.2154 3018.2867 3040.3724 3085.6201 3088.8835 3103.1136 3482.5424 3488.7709 3507.8465 3512.4969 3526.5775</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">5.2758 9.8191 6.4579 3.6435 5.8106 4.9846 4.4241 4.0729 1.1627 5.6502 4.6595 3.4532 6.6310 2.3527 2.0744 1.6812 2.8656 2.5769 2.9701 1.2285 1.7472 1.5904 1.3454 4.1190 4.6911 3.2471 2.6734 3.7688 3.0586 3.7840 2.1582 2.6807 4.3647 2.7000 2.9968 2.3357 1.1072 1.1408 1.2219 1.2096 1.4154 1.3919 1.4142 1.3689 1.2274 1.4649 1.3968 1.2697 1.2176 1.2295 1.4545 1.0850 1.0878 8.6011 1.0829 1.0712 1.0642 1.0851 1.0865 1.0915 1.0977 1.0647 1.0645 1.0653 1.0639 1.0654</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0014 0.0132 0.0101 0.0208 0.0350 0.0588 0.0709 0.0871 0.0380 0.2867 0.2582 0.2059 0.4421 0.2011 0.2526 0.2087 0.3963 0.3716 0.5001 0.2109 0.3953 0.3978 0.3452 1.2537 1.7152 1.3058 1.1919 1.8689 1.6004 2.1696 1.2678 1.6418 2.8929 1.8010 2.0622 1.6860 0.8627 0.9497 1.0409 1.0523 1.3071 1.3159 1.4202 1.3846 1.2675 1.5200 1.5010 1.4067 1.3656 1.3864 1.6507 1.3207 1.3804 14.4047 5.3845 5.3934 5.7118 5.9100 6.0948 6.1360 6.2276 7.6083 7.6338 7.7232 7.7338 7.8064</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">3.2997 4.4889 0.5923 23.3040 16.7935 26.5757 21.4195 1.7077 168.4753 20.1992 1.1261 4.0408 5.0274 5.9661 59.6662 97.6006 2.2038 0.9827 6.2388 247.2228 95.3764 71.1791 47.5000 4.3954 14.2303 61.2568 4.4081 121.5156 37.4947 47.2660 50.6450 86.4351 28.6709 8.5772 71.4281 114.9372 70.9152 15.4628 35.4524 25.1863 33.4536 37.8102 19.5467 13.5364 13.7135 16.6967 12.6367 40.5033 37.0870 7.7300 32.7600 24.6617 4.4861 275.8929 65.6431 54.9657 8.8093 20.4977 6.2732 12.7631 4.6682 32.6402 14.8061 9.5104 24.3705 8.8850</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        id="a16"
                        x3="0.822151"
                        y3="-1.09168"
                        z3="-1.344674"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.332988"
                        y3="-0.180186"
                        z3="-1.631355"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.24517"
                        y3="-1.79701"
                        z3="0.427328"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.476408"
                        y3="-0.80219"
                        z3="1.273586"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.399828"
                        y3="2.649897"
                        z3="-0.302694"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.250134"
                        y3="2.61518"
                        z3="0.389801"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.151683"
                        y3="1.337018"
                        z3="0.140301"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.765688"
                        y3="-1.208341"
                        z3="-0.815116"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.708732"
                        y3="-1.723805"
                        z3="2.08322"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.06059999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-10,12H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
