<?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-KIMIK2106</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000114839</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.5276"
                        y3="1.3745"
                        z3="0.8980"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0422"
                        y3="-1.7460"
                        z3="-0.2634"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.3920"
                        y3="0.6447"
                        z3="-1.0473"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.9378"
                        y3="1.2256"
                        z3="-0.5257"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.2154"
                        y3="-0.1653"
                        z3="-0.1916"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6554"
                        y3="0.2072"
                        z3="0.0848"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.9339"
                        y3="-0.5448"
                        z3="0.4992"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.5990"
                        y3="-0.6586"
                        z3="0.2575"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.2168"
                        y3="0.2651"
                        z3="0.3081"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8681"
                        y3="0.0826"
                        z3="-0.1011"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1477"
                        y3="-0.6851"
                        z3="0.0815"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.7230"
                        y3="0.5313"
                        z3="-0.9601"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.8621"
                        y3="-0.8261"
                        z3="1.5571"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.5399"
                        y3="-1.5507"
                        z3="-0.3749"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.6937"
                        y3="-0.9677"
                        z3="1.3053"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.2044"
                        y3="1.1732"
                        z3="0.9182"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.0918"
                        y3="-0.3263"
                        z3="0.5980"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.4563"
                        y3="1.0869"
                        z3="1.8243"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.8282"
                        y3="-2.2244"
                        z3="0.0509"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.3745"
                        y3="-0.1674"
                        z3="-1.5820"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.0332"
                        y3="-1.7110"
                        z3="0.4650"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <formula concise="C 6 H 10 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.06119999999999</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/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,9,10,6,7,5,3,4,1,2/CRV:2.3,4.3,7.1,9.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2s6;s6;s3s7;s4s8;s5s10;s6;s7;s8;s8;s9;s9;s1;s2;s3;s11;/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-21415.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=000114839.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000114839</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">6 18 7 19 9 20 10 11 7 8 12 9 13 10 14 15 16 17 11 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.4284 0.9725 1.4269 0.9723 1.4184 0.9725 1.2213 1.2185 1.5401 1.5339 1.0961 1.5291 1.097 1.5128 1.0951 1.0965 1.0941 1.0952 1.5034 1.1012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">6 7 9 1 1 1 7 7 8 2 2 2 6 6 9 6 6 6 10 10 14 3 3 3 7 7 16 4 4 8 5 5 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">18 19 20 7 8 12 8 12 12 6 9 13 9 13 13 10 14 15 14 15 15 7 16 17 16 17 17 8 11 11 10 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">107.8872 107.6243 107.4393 108.6708 108.9052 107.8549 111.8993 110.4686 108.9448 109.2837 108.3843 107.7272 113.8428 109.2907 108.1339 112.507 110.527 109.7132 107.9093 106.9878 109.077 111.3947 108.1878 107.3841 111.1254 110.5611 108.0383 126.0735 118.136 115.7888 120.05 124.5119 115.438</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">18 18 18 19 19 19 20 20 20 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 6 6 14 14 15 15 4 4 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">6 6 6 7 7 7 9 9 9 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 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">7 8 12 6 9 13 7 16 17 2 9 13 2 9 13 2 9 13 10 14 15 10 14 15 10 14 15 3 16 17 3 16 17 3 16 17 4 11 4 11 4 11 5 21 5 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">60.9234 -61.2086 -179.2983 176.929 -58.4901 58.2901 55.9005 178.3233 -65.2919 -177.3648 61.3071 -59.7043 -57.071 -178.3991 60.5896 64.4983 -56.8297 -177.8411 -57.8927 -178.5949 61.0814 -178.0497 61.2481 -59.0756 59.5077 -61.1946 178.4817 -62.3653 176.9199 56.9543 59.4618 -61.253 178.7815 -178.8832 60.402 -59.5635 -2.2731 178.2166 119.9214 -59.5889 -122.8282 57.6616 0.006 -179.9128 179.5572 -0.3616</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">109</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3741 NPrTT= 19176 LenC2= 3477 LenP2D= 12225.</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= 130 RedAO= T EigKep= 2.96D-03 NBF= 130</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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 13 out of a maximum of 109</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="57">0.00112 0.00340 0.00346 0.00414 0.00721 0.01081 0.01308 0.01492 0.02712 0.03934 0.04049 0.04440 0.04994 0.05304 0.05352 0.05805 0.06024 0.06379 0.07595 0.07760 0.09359 0.11704 0.13140 0.14061 0.15988 0.16074 0.16173 0.17151 0.17737 0.17931 0.20004 0.21332 0.22143 0.22343 0.22667 0.24123 0.25401 0.28815 0.29804 0.30995 0.31932 0.33153 0.33785 0.33961 0.34123 0.34152 0.34346 0.34433 0.35293 0.40787 0.41846 0.42795 0.52497 0.52774 0.52940 0.92352 0.96008</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.62408286D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00249080 0.00000520 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000381 0.00000017 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="99">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="99">2.78553 1.87627 2.80884 1.87226 2.76081 1.88015 2.36810 2.35736 2.92376 2.90586 2.08462 2.91612 2.10453 2.88091 2.10129 2.09833 2.08325 2.10402 2.93224 2.11933 1.90414 1.91384 1.86423 1.89902 1.95480 1.81003 1.96782 1.91252 1.91290 1.86482 1.89957 1.92233 1.94977 1.90769 1.91899 1.98114 1.88160 1.94620 1.87588 1.92432 1.84784 1.92948 1.85816 1.93658 1.91861 1.91509 1.90507 2.16525 2.10801 2.00904 2.15923 2.12239 2.00157 1.23425 -0.95304 -3.01423 2.90644 -1.26875 0.83621 0.73769 2.82100 -1.39124 -3.02889 1.17862 -0.94914 -0.84923 -2.92491 1.23052 1.28634 -0.78934 -2.91710 -1.32008 2.88733 0.86609 2.81421 0.73843 -1.28281 0.67886 -1.39692 2.86502 -0.89114 -2.93756 1.25037 1.16380 -0.88262 -2.97788 -2.99816 1.23861 -0.85664 -0.43969 2.74699 1.63936 -1.45714 -2.63752 0.54917 0.02940 -3.11093 3.12751 -0.01282</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="99">0.00015 -0.00001 0.00003 -0.00001 0.00006 -0.00006 0.00013 -0.00002 -0.00005 0.00008 0.00000 0.00003 0.00004 0.00010 0.00000 0.00003 -0.00003 0.00003 0.00000 0.00003 -0.00005 -0.00001 -0.00005 -0.00004 0.00003 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00006 0.00000 -0.00001 -0.00004 -0.00002 0.00001 0.00002 -0.00005 0.00000 0.00006 -0.00001 -0.00002 0.00000 -0.00005 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="99">0.00002 -0.00001 -0.00003 0.00004 0.00016 -0.00010 -0.00002 0.00000 0.00010 -0.00019 0.00000 -0.00030 0.00005 -0.00023 0.00003 0.00010 -0.00006 -0.00003 0.00003 0.00002 -0.00001 -0.00013 0.00033 0.00004 -0.00002 -0.00005 0.00013 -0.00016 0.00004 0.00009 -0.00010 0.00002 -0.00019 0.00013 0.00004 0.00006 0.00009 -0.00004 0.00026 0.00002 -0.00042 -0.00010 -0.00017 0.00006 0.00017 -0.00008 0.00014 0.00004 -0.00006 0.00004 0.00009 -0.00010 0.00001 -0.00136 -0.00155 -0.00156 0.00169 0.00147 0.00146 0.00317 0.00321 0.00331 0.00166 0.00182 0.00181 0.00176 0.00192 0.00191 0.00178 0.00195 0.00194 -0.00078 -0.00121 -0.00074 -0.00092 -0.00135 -0.00088 -0.00083 -0.00126 -0.00079 -0.00069 -0.00052 -0.00074 -0.00075 -0.00058 -0.00080 -0.00068 -0.00051 -0.00073 -0.00035 -0.00072 -0.00002 -0.00039 -0.00036 -0.00073 -0.00058 -0.00041 -0.00022 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="99">0.00022 -0.00001 0.00001 -0.00003 0.00002 -0.00010 0.00012 -0.00004 -0.00019 0.00034 0.00000 0.00029 0.00005 0.00017 -0.00003 -0.00002 -0.00005 0.00007 -0.00007 0.00005 -0.00014 -0.00005 -0.00037 -0.00018 0.00001 0.00002 0.00012 0.00013 -0.00010 0.00009 0.00029 -0.00019 0.00008 -0.00029 0.00002 0.00002 -0.00025 0.00013 -0.00034 0.00015 0.00027 0.00021 -0.00048 -0.00004 0.00052 -0.00003 -0.00019 -0.00015 -0.00017 0.00032 -0.00010 0.00007 0.00003 -0.00174 -0.00177 -0.00167 0.00022 0.00052 0.00062 0.00181 0.00226 0.00172 -0.00009 -0.00054 -0.00042 -0.00013 -0.00058 -0.00046 -0.00009 -0.00054 -0.00042 -0.00132 -0.00074 -0.00100 -0.00119 -0.00060 -0.00086 -0.00135 -0.00077 -0.00103 -0.00108 -0.00093 -0.00100 -0.00074 -0.00059 -0.00066 -0.00104 -0.00090 -0.00096 -0.00298 -0.00303 -0.00350 -0.00356 -0.00329 -0.00335 -0.00067 -0.00049 -0.00062 -0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="99">0.00024 -0.00002 -0.00002 0.00001 0.00019 -0.00020 0.00011 -0.00003 -0.00009 0.00015 0.00000 -0.00001 0.00010 -0.00005 0.00000 0.00008 -0.00011 0.00004 -0.00004 0.00007 -0.00015 -0.00017 -0.00004 -0.00014 -0.00001 -0.00003 0.00025 -0.00004 -0.00006 0.00018 0.00020 -0.00016 -0.00011 -0.00016 0.00006 0.00009 -0.00016 0.00009 -0.00008 0.00017 -0.00014 0.00011 -0.00066 0.00002 0.00068 -0.00011 -0.00005 -0.00010 -0.00024 0.00036 -0.00001 -0.00003 0.00005 -0.00310 -0.00332 -0.00323 0.00191 0.00199 0.00208 0.00499 0.00548 0.00503 0.00157 0.00128 0.00139 0.00163 0.00134 0.00145 0.00170 0.00141 0.00152 -0.00211 -0.00196 -0.00174 -0.00210 -0.00195 -0.00174 -0.00218 -0.00203 -0.00182 -0.00177 -0.00145 -0.00174 -0.00149 -0.00117 -0.00146 -0.00173 -0.00140 -0.00170 -0.00332 -0.00375 -0.00352 -0.00395 -0.00365 -0.00407 -0.00125 -0.00090 -0.00084 -0.00049</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="99">2.78577 1.87626 2.80882 1.87227 2.76099 1.87996 2.36821 2.35733 2.92367 2.90601 2.08462 2.91612 2.10463 2.88086 2.10129 2.09841 2.08314 2.10406 2.93220 2.11940 1.90398 1.91367 1.86419 1.89888 1.95480 1.81000 1.96808 1.91248 1.91284 1.86500 1.89977 1.92217 1.94966 1.90753 1.91905 1.98123 1.88144 1.94629 1.87581 1.92449 1.84769 1.92959 1.85751 1.93660 1.91929 1.91498 1.90502 2.16515 2.10777 2.00940 2.15921 2.12235 2.00162 1.23115 -0.95636 -3.01746 2.90835 -1.26676 0.83829 0.74268 2.82648 -1.38621 -3.02732 1.17990 -0.94775 -0.84760 -2.92357 1.23197 1.28804 -0.78793 -2.91558 -1.32218 2.88537 0.86435 2.81211 0.73648 -1.28454 0.67667 -1.39896 2.86321 -0.89291 -2.93901 1.24864 1.16230 -0.88379 -2.97934 -2.99988 1.23721 -0.85834 -0.44302 2.74324 1.63584 -1.46108 -2.64117 0.54509 0.02815 -3.11183 3.12667 -0.01330</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">0.000151 0.000034 0.009392 0.002492</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">-7.222086e-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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">6 18 7 19 9 20 10 11 7 8 12 9 13 10 14 15 16 17 11 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.474 0.9929 1.4864 0.9908 1.461 0.9949 1.2531 1.2475 1.5472 1.5377 1.1031 1.5431 1.1137 1.5245 1.112 1.1104 1.1024 1.1134 1.5517 1.1215</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">6 7 9 1 1 1 7 7 8 2 2 2 6 6 9 6 6 6 10 10 14 3 3 3 7 7 16 4 4 8 5 5 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">18 19 20 7 8 12 8 12 12 6 9 13 9 13 13 10 14 15 14 15 15 7 16 17 16 17 17 8 11 11 10 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">109.0989 109.655 106.8127 108.8059 112.002 103.7069 112.748 109.5794 109.601 106.8462 108.8374 110.1417 111.7136 109.3024 109.9499 113.511 107.8077 111.509 107.4802 110.2556 105.8733 110.551 106.465 110.9578 109.9281 109.7268 109.1526 124.0595 120.7801 115.1095 123.7145 121.6038 114.6816</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-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 =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">18 18 18 19 19 19 20 20 20 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 6 6 14 14 15 15 4 4 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">6 6 6 7 7 7 9 9 9 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 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">7 8 12 6 9 13 7 16 17 2 9 13 2 9 13 2 9 13 10 14 15 10 14 15 10 14 15 3 16 17 3 16 17 3 16 17 4 11 4 11 4 11 5 21 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">70.7172 -54.605 -172.7027 166.5267 -72.6939 47.9112 42.2667 161.6317 -79.7123 -173.5424 67.5298 -54.3815 -48.6571 -167.5849 70.5038 73.7018 -45.226 -167.1373 -75.6347 165.4317 49.6232 161.2426 42.309 -73.4995 38.8958 -80.0378 164.1537 -51.0586 -168.3097 71.6412 66.6806 -50.5706 -170.6197 -171.7817 70.9672 -49.0819 -25.1926 157.3909 93.9286 -83.4878 -151.1187 31.4649 1.6843 -178.243 179.1931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.5276"
                                 y3="1.3745"
                                 z3="0.8980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.0422"
                                 y3="-1.7460"
                                 z3="-0.2634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.3920"
                                 y3="0.6447"
                                 z3="-1.0473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.9378"
                                 y3="1.2256"
                                 z3="-0.5257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.2154"
                                 y3="-0.1653"
                                 z3="-0.1916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6554"
                                 y3="0.2072"
                                 z3="0.0848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.9339"
                                 y3="-0.5448"
                                 z3="0.4992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.5990"
                                 y3="-0.6586"
                                 z3="0.2575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.2168"
                                 y3="0.2651"
                                 z3="0.3081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.8681"
                                 y3="0.0826"
                                 z3="-0.1011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.1477"
                                 y3="-0.6851"
                                 z3="0.0815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.7230"
                                 y3="0.5313"
                                 z3="-0.9601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.8621"
                                 y3="-0.8261"
                                 z3="1.5571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.5399"
                                 y3="-1.5507"
                                 z3="-0.3749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.6937"
                                 y3="-0.9677"
                                 z3="1.3053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.2044"
                                 y3="1.1732"
                                 z3="0.9182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.0918"
                                 y3="-0.3263"
                                 z3="0.5980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.4563"
                                 y3="1.0869"
                                 z3="1.8243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.8282"
                                 y3="-2.2244"
                                 z3="0.0509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.3745"
                                 y3="-0.1674"
                                 z3="-1.5820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.0332"
                                 y3="-1.7110"
                                 z3="0.4650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.06119999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,9,10,6,7,5,3,4,1,2/CRV:2.3,4.3,7.1,9.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2s6;s6;s3s7;s4s8;s5s10;s6;s7;s8;s8;s9;s9;s1;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5900876 0.4797895 0.4433331</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-10.00321 -10.00244 -9.97207 -9.96886 -9.95321 -9.92607 -1.01608 -0.98880 -0.98495 -0.96179 -0.94913 -0.74268 -0.70172 -0.64935 -0.59989 -0.56581 -0.50421 -0.49927 -0.48503 -0.45632 -0.45247 -0.44109 -0.43242 -0.40943 -0.39787 -0.39635 -0.37934 -0.36691 -0.35812 -0.33600 -0.31828 -0.29070 -0.28375 -0.25890 -0.25162 -0.23870 -0.22615 -0.20666</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="87">-0.14256 -0.02022 0.00960 0.02732 0.05609 0.08103 0.09127 0.10829 0.11845 0.12426 0.12540 0.13685 0.14505 0.15527 0.17693 0.18727 0.20233 0.20980 0.22137 0.23597 0.23898 0.26321 0.27559 0.30729 0.31849 0.32669 0.34054 0.34775 0.35958 0.36474 0.39760 0.40404 0.41321 0.42440 0.44057 0.47306 0.48413 0.49826 0.55218 0.57046 0.60826 0.61433 0.64284 0.64819 0.66323 0.70160 0.73839 0.74147 0.75708 0.78210 0.78482 0.82885 0.84250 0.85188 0.86530 0.88774 0.90758 0.92256 0.92866 0.97996 0.99344 1.02338 1.04028 1.08140 1.09585 1.10844 1.14962 1.19767 1.20764 1.26674 1.43854 1.56892 1.60292 1.65146 1.69236 1.73737 22.34891 22.46714 22.52885 22.55961 22.60799 22.65426 41.47315 41.47552 41.49169 41.49661 41.51986</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="130">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="130">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="130">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="130">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   C  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  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="130">1.13232 0.85947 0.94695 0.91100 1.35692 1.11173 0.99005 0.52891 0.37471 0.18381 1.13228 0.85953 0.93973 0.90895 1.16449 1.07320 1.23124 0.37892 0.30115 0.44841 1.13228 0.85955 0.94516 0.89082 1.35106 1.13596 0.98035 0.53751 0.35619 0.21260 1.13254 0.85909 0.98592 0.84702 1.37011 1.07373 0.92666 0.42110 0.19309 0.29029 1.13256 0.85909 0.98820 0.84121 1.16592 1.26527 0.93213 0.24629 0.36652 0.31220 1.17437 0.81407 0.74253 0.52809 0.87556 0.78093 0.91593 0.00635 0.04282 0.16042 1.17441 0.81399 0.74797 0.53860 0.91704 0.77637 0.87786 0.07526 0.07156 0.20532 1.17419 0.81410 0.72654 0.64280 0.87647 0.92338 0.91578 0.07899 0.19025 0.23974 1.17433 0.81418 0.74398 0.59296 0.90734 0.95416 0.76173 0.12586 0.22213 0.06689 1.17456 0.81383 0.79567 0.33058 0.94335 0.85333 0.70065 0.03605 0.02420 0.14658 1.17458 0.81387 0.80410 0.47266 0.88953 0.93478 0.69304 0.06409 0.15603 0.15288 0.51396 0.20821 0.52438 0.29256 0.50627 0.20364 0.51187 0.26475 0.51501 0.24356 0.52322 0.28595 0.50204 0.17933 0.49659 0.14862 0.49476 0.16251 0.51925 0.29974</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.9847 -6.1783 3.8205</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.2853</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.4670 -69.8698 -58.1816</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.9833 -1.3944 2.1964</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.6275 -2.0303 9.6578 2.9833 -1.3944 2.1964</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-76.9572 -9.7528 -0.7402 3.7744 -50.5033 22.6528 4.9240 2.9168 4.5267 -3.5223</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2777.7378 -381.3360 -161.2032 116.5015 -2.8622 23.8953 -1.6451 9.0280 13.3880 -436.8385 -413.2032 -95.3996 33.2758 -10.4567 7.0127</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="-0.577905"
                                 y3="1.325858"
                                 z3="1.303715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.968091"
                                 y3="-1.7032"
                                 z3="-0.377232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.309653"
                                 y3="0.621755"
                                 z3="-1.187778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.711005"
                                 y3="0.87603"
                                 z3="-1.240262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.245166"
                                 y3="-0.209746"
                                 z3="-0.387623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.677626"
                                 y3="0.248239"
                                 z3="0.302922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.98766"
                                 y3="-0.538289"
                                 z3="0.545759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.566885"
                                 y3="-0.654956"
                                 z3="0.302939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.233529"
                                 y3="0.319208"
                                 z3="0.23948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.780306"
                                 y3="-0.018419"
                                 z3="-0.365314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.1517"
                                 y3="-0.600934"
                                 z3="0.067862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.743066"
                                 y3="0.788099"
                                 z3="-0.656857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.017013"
                                 y3="-0.887135"
                                 z3="1.602975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.317723"
                                 y3="-1.577251"
                                 z3="-0.266036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.825562"
                                 y3="-0.99164"
                                 z3="1.328946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.160393"
                                 y3="1.287838"
                                 z3="0.760739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.149418"
                                 y3="-0.212392"
                                 z3="0.583285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.395677"
                                 y3="0.926354"
                                 z3="2.194223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.6704"
                                 y3="-2.349948"
                                 z3="-0.112516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.073974"
                                 y3="-0.2147"
                                 z3="-1.67223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.09266"
                                 y3="-1.417071"
                                 z3="0.834803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" 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="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.06119999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,9,10,6,7,5,3,4,1,2/CRV:2.3,4.3,7.1,9.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2s6;s6;s3s7;s4s8;s5s10;s6;s7;s8;s8;s9;s9;s1;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 3.732746 0.000000 3.763741 2.803960 0.000000 3.451561 4.575259 5.027367 0.000000 5.336732 6.390232 7.642443 2.885805 0.000000 1.474040 2.436396 3.047830 2.912233 4.992042 0.000000 2.457021 1.486376 2.469518 4.343995 6.310885 1.547186 0.000000 2.497142 2.826226 4.345087 2.456501 3.768930 1.537716 2.568711 0.000000 3.032867 2.464103 1.460957 5.191157 7.523558 2.557675 1.543145 3.923796 0.000000 3.186518 4.109635 5.195570 1.253146 2.472375 2.561069 3.911251 1.524510 5.061453 0.000000 4.376050 5.255983 6.694826 2.442992 1.247462 3.929388 5.161912 2.596045 6.453470 1.551673 0.000000 2.039683 2.790241 2.626198 2.523997 5.094177 1.103135 2.180506 2.172462 2.688063 2.665122 4.198075 0.000000 2.656676 2.142330 3.425780 5.009079 6.605772 2.184759 1.113670 2.901816 2.189588 4.364454 5.399452 3.088072 0.000000 3.419694 2.291980 4.340863 2.984784 4.160488 2.155655 2.655795 1.111954 4.057524 2.139850 3.015976 2.621620 3.069276 0.000000 2.709456 3.349904 5.102641 3.297427 3.905337 2.202180 2.955187 1.110387 4.402440 2.174675 2.674678 3.093780 2.857665 1.773361 0.000000 2.639226 3.415095 2.064622 5.282434 7.642238 2.730292 2.180885 4.228077 1.102408 5.233050 6.624958 2.846540 2.597535 4.621720 4.626739 0.000000 3.954863 2.811279 2.130181 6.233342 8.450545 3.513421 2.186507 4.745311 1.113397 6.008252 7.329595 3.760607 2.458088 4.747582 5.090547 1.805645 0.000000 0.992882 3.999927 4.474591 4.029433 5.430845 2.028879 2.719746 2.646511 3.499007 3.489803 4.408844 2.875491 2.503407 3.581878 2.432864 3.135156 4.240570 0.000000 4.460471 0.990756 3.224260 5.556569 7.244391 3.300654 2.044889 3.677719 2.750530 5.030777 6.081812 3.722668 2.347264 3.090228 4.018030 3.773083 2.690870 4.607555 0.000000 4.178508 2.261776 0.994934 4.926694 7.431019 3.139749 2.490836 4.165451 1.991269 5.030963 6.475810 2.733078 3.506609 3.916317 4.981674 2.860844 2.498786 4.839910 2.674858 0.000000 4.606146 5.211727 7.016927 3.387208 2.068871 4.155865 5.163861 2.691326 6.587090 2.262473 1.121501 4.669114 5.194197 2.989612 2.359005 6.813420 7.345898 4.416804 5.914435 6.764488 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2662688 0.4701963 0.4593991</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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3741 NPrTT= 19176 LenC2= 3477 LenP2D= 12204.</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= 130 RedAO= T EigKep= 3.30D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21.</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">-609.667247445599</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.747011962220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079764516621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.877693993089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130682030868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.360179729664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.517514263425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.894300185767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.534120456103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.945240458836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050940273069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.945961416184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000720957348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.946036864600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075448416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.946038482996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001618396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.946039565531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001082535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.946095787226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056221695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.946095967212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.946095914912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000052300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.946096004152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.946096012090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.946096012225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.946096012237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.946096012239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-609.946096012</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.081537336288e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.707253460566e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.516179758530e+02</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=37451962.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71112 IEndB=       71112 NGot=  2818572288 MDV=  2782244307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2782244307 LenY=  2782226966</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=   8515 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">-1.56770220e+00 -2.43073608e+00 1.50309196e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006015374 0.026156653 -0.003735387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012747059 -0.017568472 -0.025552373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002066461 0.023548943 -0.017323132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003183014 0.045437818 -0.019959368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047584609 0.010709716 -0.007855087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001245791 -0.019185712 -0.004277873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002668215 0.013506287 0.009158154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003865110 0.006394464 -0.006544958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002571735 0.004699371 0.012675710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013592786 -0.024668914 0.008729375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021951385 -0.015092425 0.008719258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002534519 0.006068266 -0.001863853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004002858 0.002513876 0.015051822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001787184 -0.009764103 -0.000676624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000177225 -0.008432541 0.008232314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001619309 0.005933619 0.000100367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007173629 -0.009920809 0.012465014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001962851 -0.001600796 0.018689119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011818985 -0.013326898 0.002380579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001876843 -0.012663679 -0.012557148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002868382 -0.012744665 0.004144089</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047584609</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013972960</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">-609.966438097858</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966459681318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021583460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966458190858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001490460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966460517821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002326963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966460543292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966460589303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966460590630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966460590653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966460590669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966460590661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-609.966460591</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.072940695574e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.685373477020e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.412299799277e+02</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=37451962.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71112 IEndB=       71112 NGot=  2818572288 MDV=  2782244307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2782244307 LenY=  2782226966</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=   8515 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="130">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="130">O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="130">-18.804085 -18.801305 -18.789892 -18.781367 -18.761234 -10.015458 -10.014574 -9.981778 -9.973176 -9.955026 -9.933164 -0.999454 -0.976383 -0.970263 -0.948285 -0.927506 -0.742720 -0.701601 -0.644225 -0.593054 -0.561130 -0.501062 -0.497042 -0.476185 -0.448862 -0.442013 -0.439846 -0.426303 -0.402192 -0.396733 -0.390423 -0.378543 -0.365046 -0.349685 -0.335881 -0.317232 -0.296340 -0.284209 -0.266444 -0.259662 -0.244218 -0.224119 -0.214807 -0.151670 -0.034195 -0.005243 0.021725 0.053104 0.070037 0.082722 0.094592 0.105161 0.109429 0.115486 0.128603 0.136962 0.149205 0.167918 0.177580 0.185920 0.190571 0.209526 0.221691 0.234978 0.240298 0.273514 0.295622 0.313327 0.316244 0.329863 0.337799 0.348745 0.359724 0.389377 0.402153 0.408524 0.425052 0.429471 0.450878 0.471325 0.477868 0.515675 0.566301 0.607401 0.630709 0.641526 0.652824 0.665690 0.706299 0.735263 0.747726 0.760150 0.763163 0.775828 0.786956 0.823914 0.838327 0.851142 0.873744 0.889479 0.920385 0.931043 0.945722 0.975140 1.003901 1.027546 1.074540 1.086688 1.109830 1.122931 1.203026 1.211264 1.232135 1.382375 1.588934 1.624691 1.638804 1.641991 1.704010 22.336320 22.457147 22.497935 22.552162 22.593879 22.639420 41.455333 41.468465 41.478926 41.489584 41.504298</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="130">29.116986 29.118843 29.116696 29.118515 29.118869 15.955795 15.955124 15.959325 15.959213 15.958775 15.954426 2.622370 2.751944 2.456492 2.557307 2.611553 1.665986 1.676212 1.653412 1.679806 1.633965 1.667512 1.509909 1.372162 1.416781 1.482393 1.672389 1.335949 1.900109 2.030062 1.825735 1.739241 1.748811 1.602850 1.907767 2.023713 2.113502 2.275443 2.120735 2.418559 2.331671 2.240749 2.269381 2.107526 2.109628 1.725942 1.420914 1.621577 1.610371 1.733726 1.730924 1.584752 1.433798 1.399497 1.615278 1.754818 1.404679 1.559660 1.404206 1.741095 1.496539 1.956731 1.651172 1.807186 1.906164 1.716675 1.514681 1.972245 2.290493 1.743757 1.767786 1.624247 1.415102 2.387352 2.038268 1.995451 2.110040 1.793198 2.670239 2.363376 2.150373 3.407110 1.925515 2.431987 2.457321 2.545452 2.453561 2.344013 2.535992 2.724939 2.554149 2.622077 2.694462 2.825817 2.485613 3.064089 3.108018 2.957065 2.911986 2.960851 2.945596 2.820288 2.794046 2.889704 2.711467 2.658393 2.583872 2.667522 2.698378 2.903766 2.692096 2.831385 2.823355 2.999616 4.863489 4.912521 5.070069 4.932584 4.837747 57.419465 57.414799 57.390424 57.402768 57.381013 57.379068 105.850717 105.851136 105.845536 105.850109 105.845046</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.072940695574D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT919.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T06:10:44.000+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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O O C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.395877 -0.437895 -0.401468 -0.099561 -0.109379 -0.041062 -0.198375 -0.582252 -0.363562 0.181205 -0.155553 0.277834 0.183056 0.290093 0.223378 0.241421 0.190837 0.318630 0.354790 0.342723 0.181018</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="38">-10.01546 -10.01457 -9.98178 -9.97318 -9.95503 -9.93316 -0.99945 -0.97638 -0.97026 -0.94829 -0.92751 -0.74272 -0.70160 -0.64422 -0.59305 -0.56113 -0.50106 -0.49704 -0.47619 -0.44886 -0.44201 -0.43985 -0.42630 -0.40219 -0.39673 -0.39042 -0.37854 -0.36505 -0.34968 -0.33588 -0.31723 -0.29634 -0.28421 -0.26644 -0.25966 -0.24422 -0.22412 -0.21481</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="87">-0.15167 -0.03420 -0.00524 0.02172 0.05310 0.07004 0.08272 0.09459 0.10516 0.10943 0.11549 0.12860 0.13696 0.14921 0.16792 0.17758 0.18592 0.19057 0.20953 0.22169 0.23498 0.24030 0.27351 0.29562 0.31333 0.31624 0.32986 0.33780 0.34874 0.35972 0.38938 0.40215 0.40852 0.42505 0.42947 0.45088 0.47133 0.47787 0.51567 0.56630 0.60740 0.63071 0.64153 0.65282 0.66569 0.70630 0.73526 0.74773 0.76015 0.76316 0.77583 0.78696 0.82391 0.83833 0.85114 0.87374 0.88948 0.92038 0.93104 0.94572 0.97514 1.00390 1.02755 1.07454 1.08669 1.10983 1.12293 1.20303 1.21126 1.23213 1.38237 1.58893 1.62469 1.63880 1.64199 1.70401 22.33632 22.45715 22.49793 22.55216 22.59388 22.63942 41.45533 41.46846 41.47893 41.48958 41.50430</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="130">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="130">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="130">-18.80409 -18.80131 -18.78989 -18.78137 -18.76123 -10.01546 -10.01457 -9.98178 -9.97318 -9.95503 -9.93316 -0.99945 -0.97638 -0.97026 -0.94829 -0.92751 -0.74272 -0.70160 -0.64422 -0.59305 -0.56113 -0.50106 -0.49704 -0.47619 -0.44886 -0.44201 -0.43985 -0.42630 -0.40219 -0.39673 -0.39042 -0.37854 -0.36505 -0.34968 -0.33588 -0.31723 -0.29634 -0.28421 -0.26644 -0.25966 -0.24422 -0.22412 -0.21481 -0.15167 -0.03420 -0.00524 0.02172 0.05310 0.07004 0.08272 0.09459 0.10516 0.10943 0.11549 0.12860 0.13696 0.14921 0.16792 0.17758 0.18592 0.19057 0.20953 0.22169 0.23498 0.24030 0.27351 0.29562 0.31333 0.31624 0.32986 0.33780 0.34874 0.35972 0.38938 0.40215 0.40852 0.42505 0.42947 0.45088 0.47133 0.47787 0.51567 0.56630 0.60740 0.63071 0.64153 0.65282 0.66569 0.70630 0.73526 0.74773 0.76015 0.76316 0.77583 0.78696 0.82391 0.83833 0.85114 0.87374 0.88948 0.92038 0.93104 0.94572 0.97514 1.00390 1.02755 1.07454 1.08669 1.10983 1.12293 1.20303 1.21126 1.23213 1.38237 1.58893 1.62469 1.63880 1.64199 1.70401 22.33632 22.45715 22.49793 22.55216 22.59388 22.63942 41.45533 41.46846 41.47893 41.48958 41.50430</array>
                        <matrix cols="130"
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="130">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="130">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   C  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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="130">1.13239 0.85943 0.95034 0.91513 1.34132 1.11146 0.97426 0.53547 0.39412 0.20162 1.13236 0.85949 0.94194 0.92638 1.19783 1.04597 1.18966 0.43905 0.29691 0.44636 1.13237 0.85948 0.94858 0.90530 1.33506 1.13692 0.96293 0.52665 0.37111 0.23851 1.13260 0.85906 0.98715 0.86208 1.35716 0.99437 0.99548 0.44027 0.25379 0.25924 1.13262 0.85904 0.99037 0.85776 1.14410 1.11978 1.07444 0.25433 0.35587 0.33879 1.17443 0.81405 0.74185 0.55591 0.86899 0.81403 0.86492 0.00014 0.08641 0.14659 1.17451 0.81403 0.74676 0.56131 0.91347 0.76808 0.84765 0.07617 0.07807 0.18859 1.17422 0.81415 0.72338 0.66436 0.87391 0.91671 0.91042 0.07792 0.19180 0.21223 1.17440 0.81420 0.74254 0.61099 0.90336 0.95120 0.73527 0.13955 0.19600 0.05943 1.17468 0.81386 0.79590 0.37273 0.92432 0.76152 0.75989 0.03851 0.07297 0.08669 1.17470 0.81391 0.80412 0.49659 0.87319 0.80792 0.78324 0.06352 0.15419 0.15667 0.50784 0.20558 0.51481 0.29396 0.49381 0.20307 0.50779 0.27654 0.50969 0.24576 0.51474 0.29797 0.49113 0.18827 0.48496 0.15430 0.48077 0.17182 0.51030 0.31908</matrix>
                     </module>
                  </module>
               </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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O O C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.415547 -0.475956 -0.416898 -0.141176 -0.127095 -0.067339 -0.168627 -0.559108 -0.326954 0.198935 -0.128055 0.286584 0.191229 0.303115 0.215673 0.244556 0.187296 0.320604 0.360741 0.347407 0.170615</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">-1.31575009e+00 -2.39283228e+00 1.99236504e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3443 -6.0820 5.0641</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.5918</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.5891 -66.3211 -61.8841</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.3741 0.7409 1.9243</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.9910 2.2770 6.7140 5.3741 0.7409 1.9243</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-55.6455 -7.3679 19.1942 3.1069 -40.6307 40.4713 4.9255 -1.4913 4.5951 -2.9342</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2787.9874 -324.9388 -251.4531 134.0372 28.7076 61.9056 -7.5557 41.9713 14.4263 -408.8730 -452.6225 -113.3677 34.6020 6.0717 13.3267</array>
                  </list>
               </property>
            </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">-609.9664606</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.936E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.753E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.684619,1.692926,4.991693,3.9954812,0.5508344,1.4306906</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H10O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3157501 -2.3928323 1.992365</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="-0.57790472"
                        y3="1.32585791"
                        z3="1.30371504">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000014094 0.000139097 0.000117652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000042464 -0.000042786 -0.000007878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000053182 0.000039291 -0.000098743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000013957 0.000107601 -0.000077973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000015278 -0.000018631 -0.000004733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000136904 -0.000178766 -0.000070011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004558 0.000039614 -0.000013459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000042087 -0.000009209 0.000023015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000068197 -0.000008483 0.000085886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000068952 -0.000151954 0.000003732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000023648 0.000114421 0.000004337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000027402 0.000032037 0.000021885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000026335 -0.000016069 0.000032535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013460 0.000014691 -0.000023474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000020617 -0.000011593 0.000016407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000062298 -0.000008617 -0.000042652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000023973 -0.000024905 0.000017097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000035904 -0.000031872 -0.000012169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010111 0.000023463 -0.000026826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000058905 0.000029833 0.000049713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008594 -0.000037162 0.000005657</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.96809052"
                        y3="-1.70320014"
                        z3="-0.37723231"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.30965331"
                        y3="0.62175451"
                        z3="-1.18777808"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.71100516"
                        y3="0.8760295"
                        z3="-1.240262"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.2451657"
                        y3="-0.20974601"
                        z3="-0.38762314"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.67762626"
                        y3="0.24823927"
                        z3="0.30292221"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.98766041"
                        y3="-0.53828886"
                        z3="0.54575941"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.56688548"
                        y3="-0.65495615"
                        z3="0.30293948"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.23352938"
                        y3="0.31920828"
                        z3="0.23948009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.78030556"
                        y3="-0.01841927"
                        z3="-0.36531395"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.15170035"
                        y3="-0.60093372"
                        z3="0.06786226"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.74306645"
                        y3="0.78809863"
                        z3="-0.65685735"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.01701342"
                        y3="-0.88713466"
                        z3="1.60297525"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.31772313"
                        y3="-1.57725061"
                        z3="-0.26603604"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.82556187"
                        y3="-0.99163962"
                        z3="1.32894586"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.1603933"
                        y3="1.28783821"
                        z3="0.76073891"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.14941827"
                        y3="-0.21239243"
                        z3="0.5832849"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.39567742"
                        y3="0.9263538"
                        z3="2.19422256"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.67040011"
                        y3="-2.34994825"
                        z3="-0.1125162"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.07397406"
                        y3="-0.21469976"
                        z3="-1.67223012"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.09266038"
                        y3="-1.41707062"
                        z3="0.83480321"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" 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="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.06119999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,9,10,6,7,5,3,4,1,2/CRV:2.3,4.3,7.1,9.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2s6;s6;s3s7;s4s8;s5s10;s6;s7;s8;s8;s9;s9;s1;s2;s3;s11;/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-KIMIK2119</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000114839</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-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">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H10O5)]</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="-0.57791"
                        y3="1.32586"
                        z3="1.30372"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.96809"
                        y3="-1.7032"
                        z3="-0.37723"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.30965"
                        y3="0.62176"
                        z3="-1.18778"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.71101"
                        y3="0.87603"
                        z3="-1.24026"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.24517"
                        y3="-0.20975"
                        z3="-0.38762"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.67763"
                        y3="0.24824"
                        z3="0.30292"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.98766"
                        y3="-0.53829"
                        z3="0.54576"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.56689"
                        y3="-0.65496"
                        z3="0.30294"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.23353"
                        y3="0.31921"
                        z3="0.23948"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.78031"
                        y3="-0.01842"
                        z3="-0.36531"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1517"
                        y3="-0.60093"
                        z3="0.06786"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.74307"
                        y3="0.7881"
                        z3="-0.65686"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.01701"
                        y3="-0.88714"
                        z3="1.60298"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.31772"
                        y3="-1.57725"
                        z3="-0.26604"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.82556"
                        y3="-0.99164"
                        z3="1.32895"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.16039"
                        y3="1.28784"
                        z3="0.76074"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.14942"
                        y3="-0.21239"
                        z3="0.58329"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.39568"
                        y3="0.92635"
                        z3="2.19422"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.6704"
                        y3="-2.34995"
                        z3="-0.11252"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.07397"
                        y3="-0.2147"
                        z3="-1.67223"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.09266"
                        y3="-1.41707"
                        z3="0.8348"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" 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="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <formula concise="C 6 H 10 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.06119999999999</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/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,9,10,6,7,5,3,4,1,2/CRV:2.3,4.3,7.1,9.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2s6;s6;s3s7;s4s8;s5s10;s6;s7;s8;s8;s9;s9;s1;s2;s3;s11;/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-1963.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=000114839-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000114839</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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">0.000328 0.000092 0.033932 0.010865</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">-3.354849e-06</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">626.8829736942</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="-0.577905"
                                 y3="1.325858"
                                 z3="1.303715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.968091"
                                 y3="-1.7032"
                                 z3="-0.377232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.309653"
                                 y3="0.621755"
                                 z3="-1.187778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.711005"
                                 y3="0.87603"
                                 z3="-1.240262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.245166"
                                 y3="-0.209746"
                                 z3="-0.387623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.677626"
                                 y3="0.248239"
                                 z3="0.302922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.98766"
                                 y3="-0.538289"
                                 z3="0.545759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.566885"
                                 y3="-0.654956"
                                 z3="0.302939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.233529"
                                 y3="0.319208"
                                 z3="0.23948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.780306"
                                 y3="-0.018419"
                                 z3="-0.365314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.1517"
                                 y3="-0.600934"
                                 z3="0.067862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.743066"
                                 y3="0.788099"
                                 z3="-0.656857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.017013"
                                 y3="-0.887135"
                                 z3="1.602975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.317723"
                                 y3="-1.577251"
                                 z3="-0.266036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.825562"
                                 y3="-0.99164"
                                 z3="1.328946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.160393"
                                 y3="1.287838"
                                 z3="0.760739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.149418"
                                 y3="-0.212392"
                                 z3="0.583285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.395677"
                                 y3="0.926354"
                                 z3="2.194223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.6704"
                                 y3="-2.349948"
                                 z3="-0.112516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.073974"
                                 y3="-0.2147"
                                 z3="-1.67223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.09266"
                                 y3="-1.417071"
                                 z3="0.834803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" 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="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.06119999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,9,10,6,7,5,3,4,1,2/CRV:2.3,4.3,7.1,9.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2s6;s6;s3s7;s4s8;s5s10;s6;s7;s8;s8;s9;s9;s1;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 3.732746 0.000000 3.763741 2.803960 0.000000 3.451561 4.575259 5.027367 0.000000 5.336733 6.390233 7.642443 2.885806 0.000000 1.474040 2.436396 3.047830 2.912232 4.992042 0.000000 2.457021 1.486376 2.469518 4.343995 6.310884 1.547186 0.000000 2.497143 2.826226 4.345086 2.456501 3.768931 1.537715 2.568710 0.000000 3.032866 2.464103 1.460957 5.191156 7.523558 2.557675 1.543145 3.923795 0.000000 3.186518 4.109636 5.195570 1.253146 2.472375 2.561069 3.911251 1.524510 5.061453 0.000000 4.376050 5.255983 6.694825 2.442993 1.247462 3.929387 5.161912 2.596045 6.453469 1.551672 0.000000 2.039683 2.790241 2.626198 2.523996 5.094177 1.103135 2.180506 2.172461 2.688063 2.665122 4.198075 0.000000 2.656676 2.142329 3.425780 5.009078 6.605772 2.184758 1.113670 2.901815 2.189587 4.364454 5.399452 3.088072 0.000000 3.419694 2.291980 4.340863 2.984785 4.160488 2.155655 2.655794 1.111954 4.057523 2.139851 3.015976 2.621621 3.069276 0.000000 2.709456 3.349904 5.102641 3.297428 3.905337 2.202181 2.955186 1.110387 4.402440 2.174675 2.674678 3.093781 2.857664 1.773361 0.000000 2.639226 3.415094 2.064622 5.282434 7.642238 2.730292 2.180885 4.228076 1.102408 5.233050 6.624957 2.846540 2.597535 4.621720 4.626739 0.000000 3.954863 2.811279 2.130181 6.233341 8.450545 3.513421 2.186507 4.745310 1.113397 6.008252 7.329594 3.760607 2.458088 4.747582 5.090547 1.805644 0.000000 0.992882 3.999928 4.474591 4.029433 5.430845 2.028880 2.719747 2.646511 3.499007 3.489803 4.408844 2.875491 2.503407 3.581878 2.432865 3.135156 4.240570 0.000000 4.460470 0.990755 3.224260 5.556569 7.244391 3.300653 2.044888 3.677719 2.750529 5.030777 6.081812 3.722669 2.347263 3.090228 4.018030 3.773083 2.690870 4.607555 0.000000 4.178508 2.261776 0.994935 4.926694 7.431019 3.139749 2.490836 4.165450 1.991269 5.030963 6.475810 2.733079 3.506609 3.916317 4.981674 2.860844 2.498786 4.839911 2.674858 0.000000 4.606146 5.211727 7.016926 3.387208 2.068871 4.155865 5.163861 2.691326 6.587089 2.262472 1.121501 4.669113 5.194197 2.989612 2.359004 6.813420 7.345897 4.416804 5.914434 6.764487 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H10O5</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="-0.480544"
                                 y3="-1.559315"
                                 z3="-1.116188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.77277"
                                 y3="1.714928"
                                 z3="0.125939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.129548"
                                 y3="-0.434648"
                                 z3="1.309436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.885706"
                                 y3="-0.781536"
                                 z3="1.273203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.412718"
                                 y3="0.112201"
                                 z3="0.203941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.534368"
                                 y3="-0.342398"
                                 z3="-0.286121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.837447"
                                 y3="0.425803"
                                 z3="-0.611141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.72447"
                                 y3="0.524833"
                                 z3="-0.45287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.088326"
                                 y3="-0.350451"
                                 z3="-0.14851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.945362"
                                 y3="-0.029522"
                                 z3="0.272557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.313592"
                                 y3="0.453347"
                                 z3="-0.277416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.581912"
                                 y3="-0.731282"
                                 z3="0.7451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.890538"
                                 y3="0.613248"
                                 z3="-1.707639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.50664"
                                 y3="1.52674"
                                 z3="-0.022551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.959926"
                                 y3="0.698989"
                                 z3="-1.523939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.045865"
                                 y3="-1.387407"
                                 z3="-0.520294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.004519"
                                 y3="0.142536"
                                 z3="-0.545006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.316668"
                                 y3="-1.301232"
                                 z3="-2.060832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.471375"
                                 y3="2.329168"
                                 z3="-0.215025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.866578"
                                 y3="0.459787"
                                 z3="1.656897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.246693"
                                 y3="1.14673"
                                 z3="-1.156341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" 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="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.06119999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,9,10,6,7,5,3,4,1,2/CRV:2.3,4.3,7.1,9.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2s6;s6;s3s7;s4s8;s5s10;s6;s7;s8;s8;s9;s9;s1;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2662688 0.4701964 0.4593991</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= 3741 NPrTT= 19176 LenC2= 3477 LenP2D= 12204.</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= 130 RedAO= T EigKep= 3.30D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21.</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">-609.692701898831</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.761929344752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069227445921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.884808824685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122879479933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.190679948979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.694128875705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.893185896427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.702505947447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.965182310450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071996414023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966413624280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001231313830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966488928893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075304613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966499683019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010754125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966504904094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005221076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966448574629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000056329465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966448448705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000125924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966448671264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966448694304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966448711820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966448712325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966448712317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.966448712331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-609.966448712</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.072940675894e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.685373512058e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.412300220622e+02</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=37452178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71328 IEndB=       71328 NGot=  2818572288 MDV=  2782244091</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2782244091 LenY=  2782226750</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=   8515 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 2818571944 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=37387139.</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= 8515 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 5.67D-15 1.52D-09 XBig12= 1.15D+02 3.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 5.67D-15 1.52D-09 XBig12= 6.48D+01 1.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 5.67D-15 1.52D-09 XBig12= 1.66D-01 5.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 5.67D-15 1.52D-09 XBig12= 1.29D-04 1.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 5.67D-15 1.52D-09 XBig12= 1.31D-08 9.83D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.67D-15 1.52D-09 XBig12= 2.19D-12 2.89D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.67D-15 1.52D-09 XBig12= 6.27D-16 2.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 296 with 66 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 80.72 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">100.406 -1.185 69.599 2.664 -5.353 72.149</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">144.339 -4.819 125.023 8.039 -20.595 135.618</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">PT427.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T06:11:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.80409 -18.80131 -18.78989 -18.78137 -18.76123 -10.01545 -10.01457 -9.98177 -9.97318 -9.95502 -9.93317 -0.99945 -0.97638 -0.97027 -0.94829 -0.92750 -0.74272 -0.70160 -0.64422 -0.59305 -0.56113 -0.50106 -0.49704 -0.47618 -0.44886 -0.44201 -0.43984 -0.42630 -0.40219 -0.39673 -0.39042 -0.37854 -0.36504 -0.34969 -0.33588 -0.31723 -0.29634 -0.28421 -0.26644 -0.25966 -0.24422 -0.22411 -0.21481</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="87">-0.15167 -0.03419 -0.00523 0.02172 0.05311 0.07004 0.08272 0.09460 0.10517 0.10943 0.11549 0.12861 0.13696 0.14920 0.16792 0.17759 0.18593 0.19057 0.20953 0.22170 0.23499 0.24030 0.27352 0.29563 0.31333 0.31626 0.32985 0.33780 0.34874 0.35972 0.38937 0.40217 0.40852 0.42505 0.42948 0.45087 0.47133 0.47786 0.51568 0.56631 0.60740 0.63071 0.64152 0.65283 0.66570 0.70629 0.73526 0.74772 0.76014 0.76316 0.77582 0.78695 0.82390 0.83833 0.85113 0.87374 0.88947 0.92039 0.93105 0.94572 0.97514 1.00390 1.02754 1.07454 1.08668 1.10983 1.12294 1.20302 1.21124 1.23214 1.38237 1.58893 1.62469 1.63881 1.64200 1.70402 22.33632 22.45715 22.49794 22.55216 22.59388 22.63942 41.45533 41.46846 41.47892 41.48958 41.50430</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O O C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.415546 -0.476001 -0.416921 -0.141194 -0.127097 -0.067401 -0.168454 -0.559257 -0.326852 0.199047 -0.128061 0.286553 0.191150 0.303144 0.215721 0.244526 0.187245 0.320617 0.360757 0.347413 0.170612</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O O O O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.094929 -0.115244 -0.069508 -0.141194 -0.127097 0.219152 0.022696 -0.040393 0.104919 0.199047 0.042551</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">-1.33096522e+00 2.09481665e+00 -2.29496286e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.00405615e+02 -1.18503674e+00 6.95985398e+01 2.66385809e+00 -5.35346801e+00 7.21491280e+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">-13.7667 -6.3337 0.0007 0.0009 0.0012 8.0954 27.0370 42.1306 57.3830</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">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="57">26.8393 42.0501 57.3597 80.0412 111.2820 136.3277 203.4023 217.9810 265.6298 296.5313 314.1876 322.2628 354.5383 406.7473 443.5172 462.3776 489.0284 514.3403 663.1570 701.1588 802.6368 832.1390 860.3915 907.7326 916.3435 975.1415 1003.4481 1031.3148 1047.1825 1055.6872 1097.3675 1140.5980 1163.4123 1200.6594 1245.0103 1260.2780 1305.6712 1322.8607 1353.9898 1372.5689 1385.2936 1387.8176 1396.0124 1423.9792 1468.6699 1610.8661 1655.9427 2858.6839 2929.0756 2950.4287 2954.2952 3003.7928 3077.9238 3086.0773 3503.0012 3526.1577 3564.9277</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">9.1236 4.6244 4.7100 3.1733 6.4062 4.8538 6.6736 4.6350 4.5322 1.4841 1.9408 1.0654 4.7709 3.2144 2.6832 3.5643 2.8160 1.2351 4.2839 5.0645 2.0769 5.0824 3.2959 2.9306 2.2025 2.8022 2.2771 4.3385 1.7779 2.7387 2.8669 1.1444 1.1287 1.2599 1.4209 1.4728 1.3086 1.3039 1.4891 1.2141 1.2237 1.1825 1.5882 1.0900 1.0789 11.0675 8.8357 1.0861 1.0719 1.0656 1.0773 1.0965 1.0859 1.0922 1.0649 1.0660 1.0665</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0039 0.0048 0.0091 0.0120 0.0467 0.0531 0.1627 0.1298 0.1884 0.0769 0.1129 0.0652 0.3533 0.3133 0.3110 0.4490 0.3968 0.1925 1.1100 1.4670 0.7883 2.0735 1.4375 1.4227 1.0897 1.5700 1.3509 2.7187 1.1487 1.7983 2.0341 0.8772 0.9001 1.0701 1.2977 1.3782 1.3144 1.3443 1.6085 1.3476 1.3835 1.3419 1.8237 1.3023 1.3712 16.9207 14.2752 5.2295 5.4183 5.4655 5.5397 5.8289 6.0612 6.1284 7.6989 7.8090 7.9856</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.0612 5.1989 4.5330 4.8599 0.3210 18.2496 1.6624 17.3786 7.6507 35.6063 35.7939 124.4437 12.7297 26.7908 17.2423 7.1671 69.9295 195.2800 10.1680 20.0195 10.8623 9.4939 50.6675 35.4730 3.9186 44.6105 64.5950 80.5674 24.3099 22.9831 28.2067 12.1012 57.9944 0.9611 18.4792 109.7464 29.5971 6.0463 34.2234 1.4031 19.2115 22.7485 0.6987 27.7891 8.3253 122.3674 15.0436 109.8401 55.9689 47.6845 81.2523 22.0558 2.4464 10.4913 8.7627 4.0866 7.4553</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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                  <atom elementType="O"
                        id="a3"
                        x3="-3.309653"
                        y3="0.621755"
                        z3="-1.187778"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.711005"
                        y3="0.87603"
                        z3="-1.240262"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.245166"
                        y3="-0.209746"
                        z3="-0.387623"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.677626"
                        y3="0.248239"
                        z3="0.302922"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.98766"
                        y3="-0.538289"
                        z3="0.545759"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.566885"
                        y3="-0.654956"
                        z3="0.302939"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.233529"
                        y3="0.319208"
                        z3="0.23948"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.780306"
                        y3="-0.018419"
                        z3="-0.365314"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1517"
                        y3="-0.600934"
                        z3="0.067862"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.743066"
                        y3="0.788099"
                        z3="-0.656857"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.017013"
                        y3="-0.887135"
                        z3="1.602975"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.317723"
                        y3="-1.577251"
                        z3="-0.266036"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.825562"
                        y3="-0.99164"
                        z3="1.328946"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.160393"
                        y3="1.287838"
                        z3="0.760739"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.149418"
                        y3="-0.212392"
                        z3="0.583285"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.395677"
                        y3="0.926354"
                        z3="2.194223"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.6704"
                        y3="-2.349948"
                        z3="-0.112516"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.073974"
                        y3="-0.2147"
                        z3="-1.67223"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.09266"
                        y3="-1.417071"
                        z3="0.834803"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" 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="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.06119999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,9,10,6,7,5,3,4,1,2/CRV:2.3,4.3,7.1,9.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2s6;s6;s3s7;s4s8;s5s10;s6;s7;s8;s8;s9;s9;s1;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
