<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183311</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.49112"
                        y3="0.0756"
                        z3="0.96395"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.36439"
                        y3="-0.02463"
                        z3="-1.19824"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.13721"
                        y3="-0.0394"
                        z3="1.92888"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.65955"
                        y3="1.08782"
                        z3="-1.33555"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.11071"
                        y3="-0.81313"
                        z3="-0.10091"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.9919"
                        y3="-1.67779"
                        z3="0.52731"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.29322"
                        y3="-1.6042"
                        z3="-0.67441"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.28404"
                        y3="-0.89072"
                        z3="0.7920"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.84557"
                        y3="0.14082"
                        z3="0.29467"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.50144"
                        y3="-0.70185"
                        z3="-0.94705"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69633"
                        y3="-0.06873"
                        z3="-0.45248"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.6041"
                        y3="0.95892"
                        z3="0.68994"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.52153"
                        y3="0.79436"
                        z3="-0.92766"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.03681"
                        y3="1.08184"
                        z3="0.04176"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.93096"
                        y3="0.78848"
                        z3="-0.13787"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.36319"
                        y3="0.3314"
                        z3="-0.04195"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.6239"
                        y3="-2.09612"
                        z3="1.48858"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.20224"
                        y3="-2.54103"
                        z3="-0.1317"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.97797"
                        y3="-2.10169"
                        z3="-1.61352"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.57004"
                        y3="-2.40795"
                        z3="0.03511"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.10986"
                        y3="-1.57049"
                        z3="1.10813"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.09502"
                        y3="-0.54868"
                        z3="1.13833"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.37068"
                        y3="-1.31629"
                        z3="-1.24573"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.27962"
                        y3="-0.0387"
                        z3="-1.80787"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.96565"
                        y3="-0.78614"
                        z3="-1.26978"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.72036"
                        y3="1.48117"
                        z3="1.65503"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.29753"
                        y3="1.66489"
                        z3="-0.10064"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.70374"
                        y3="1.26055"
                        z3="-1.91149"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.24093"
                        y3="1.56093"
                        z3="-0.18367"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.09487"
                        y3="1.83353"
                        z3="0.85465"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.87403"
                        y3="1.65932"
                        z3="-0.88962"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.67399"
                        y3="1.72398"
                        z3="0.38822"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.67678"
                        y3="0.23295"
                        z3="0.46482"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.25845"
                        y3="0.42559"
                        z3="1.90912"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.57183"
                        y3="-0.2269"
                        z3="0.87819"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.37215"
                        y3="-0.38708"
                        z3="-0.86985"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.19853"
                        y3="1.02328"
                        z3="-0.20138"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.12914"
                        y3="1.64248"
                        z3="-1.93692"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
               </bondArray>
               <formula concise="C 12 H 22 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</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/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,10,7,6,15,12,13,9,11,8,5,4,3,1,2/rA:38OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s3s6;;s7s9;s8;s1s9;s2s11;s9;s4s11;s14;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s4;/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-6367.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=000183311.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000183311</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">5 12 5 13 8 34 15 38 6 7 8 17 18 10 19 20 11 21 10 12 14 22 23 24 13 15 25 26 27 28 29 16 30 31 32 33 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4382 1.4471 1.4323 1.4432 1.4279 0.9944 1.4335 0.975 1.5356 1.534 1.536 1.1111 1.1062 1.5324 1.1085 1.1073 1.5474 1.1153 1.5396 1.5384 1.539 1.1178 1.1056 1.109 1.5333 1.5356 1.1203 1.1035 1.1034 1.1038 1.1045 1.5263 1.1087 1.1079 1.1036 1.1082 1.0963 1.0962 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">5 5 8 15 1 1 1 2 2 6 5 5 5 8 8 17 5 5 5 10 10 19 3 3 3 6 6 11 10 10 10 12 12 14 7 7 7 9 9 23 8 8 8 13 13 15 1 1 1 9 9 26 2 2 2 11 11 28 9 9 9 16 16 30 4 4 4 11 11 32 14 14 14 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">12 13 34 38 2 6 7 6 7 7 8 17 18 17 18 18 10 19 20 19 20 20 6 11 21 11 21 21 12 14 22 14 22 22 9 23 24 23 24 24 13 15 25 15 25 25 9 26 27 26 27 27 11 28 29 28 29 29 16 30 31 30 31 31 11 32 33 32 33 33 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">116.1314 115.7662 110.7235 110.9544 108.348 103.5895 113.053 112.6579 104.6654 114.5883 112.7068 109.1559 109.4031 108.8126 110.0333 106.5344 111.7557 109.2047 109.1166 109.7403 110.14 106.7494 110.868 110.5501 102.3473 110.963 111.0643 110.7593 108.5362 112.0326 108.7231 109.9801 108.3118 109.1763 110.7948 109.9196 109.4197 110.2629 110.0863 106.2533 110.1286 110.242 108.0952 111.426 108.5757 108.2783 110.1638 101.7898 108.2121 113.0396 112.3564 110.6785 110.6706 101.8243 108.4482 112.7979 112.1228 110.4374 112.3984 109.5484 110.0681 109.1511 109.7466 105.7044 110.7348 109.8535 102.5329 112.5591 111.8815 108.8073 111.7002 111.7639 111.091 107.3697 107.3635 107.3118</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">12 12 12 5 5 5 13 13 13 5 5 5 34 34 34 38 38 38 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 3 3 3 6 6 6 21 21 21 12 12 12 14 14 14 22 22 22 10 10 10 14 14 14 22 22 22 10 10 10 12 12 12 22 22 22 8 8 8 15 15 15 25 25 25 8 8 8 13 13 13 25 25 25 9 9 9 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">5 5 5 12 12 12 5 5 5 13 13 13 8 8 8 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">2 6 7 9 26 27 1 6 7 11 28 29 6 11 21 11 32 33 8 17 18 8 17 18 8 17 18 10 19 20 10 19 20 10 19 20 3 11 21 3 11 21 3 11 21 9 23 24 9 23 24 9 23 24 13 15 25 13 15 25 13 15 25 7 23 24 7 23 24 7 23 24 1 26 27 1 26 27 1 26 27 16 30 31 16 30 31 16 30 31 2 28 29 2 28 29 2 28 29 4 32 33 4 32 33 4 32 33 35 36 37 35 36 37 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-64.6661 175.4846 50.8664 -57.145 -177.3139 66.043 -61.0129 52.9847 178.1071 -57.992 -178.1313 65.3865 43.5617 -79.9299 162.0647 -64.7324 60.2146 175.7705 69.6088 -51.4165 -167.633 -47.2536 -168.2789 75.5046 -166.7734 72.2012 -44.0153 -46.7267 -168.3344 75.3247 70.9836 -50.6241 -166.9651 -165.1222 73.2701 -43.0709 -75.1217 48.1323 171.7953 46.0993 169.3533 -66.9837 162.4736 -74.2724 49.3906 51.2837 173.401 -70.2775 172.5818 -65.3009 51.0205 -70.1779 51.9394 168.2608 70.8467 -52.5085 -170.6835 -52.5899 -175.9452 65.8798 -176.4273 60.2174 -57.9575 -57.0811 -178.9976 64.0874 -178.714 59.3695 -57.5455 60.5345 -61.382 -178.297 58.6626 171.7852 -62.0697 -178.4557 -65.3331 60.812 -59.215 53.9076 -179.9472 -72.1966 166.2784 50.4606 167.003 45.4779 -70.3398 48.2921 -73.233 170.9493 56.4298 169.7673 -64.8 179.0916 -67.571 57.8617 -61.7444 51.5931 177.0257 -155.0854 81.5141 -41.377 82.318 -41.0825 -163.9736 -37.023 -160.4235 76.6854 -58.9643 61.3568 -178.8152 62.7872 -176.8917 -57.0636 178.1974 -61.4814 58.3466</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 9870 NPrTT= 49230 LenC2= 9031 LenP2D= 29623.</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= 204 RedAO= T EigKep= 1.68D-03 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 12 out of a maximum of 228</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="108">0.00141 0.00211 0.00255 0.00424 0.00527 0.00533 0.00615 0.00818 0.01173 0.01199 0.01608 0.02585 0.02765 0.02929 0.03394 0.03506 0.03804 0.04149 0.04249 0.04537 0.04629 0.04737 0.04764 0.04798 0.04884 0.04919 0.05074 0.05169 0.05478 0.05500 0.05561 0.05657 0.05810 0.05919 0.06000 0.06349 0.06578 0.07091 0.08063 0.08097 0.08197 0.08388 0.08551 0.09302 0.09492 0.10062 0.11378 0.11602 0.11747 0.11933 0.12176 0.12366 0.13077 0.13416 0.13892 0.15433 0.15963 0.15992 0.16003 0.16077 0.16317 0.16993 0.17477 0.18021 0.18681 0.19029 0.21486 0.22077 0.23123 0.26736 0.27161 0.27787 0.28020 0.28524 0.28614 0.28842 0.29014 0.29476 0.30007 0.31562 0.31806 0.31836 0.32172 0.32491 0.32708 0.32749 0.32761 0.32790 0.32840 0.32899 0.33073 0.33122 0.33205 0.33267 0.33300 0.33303 0.33355 0.34087 0.34101 0.34156 0.35354 0.37087 0.37717 0.38755 0.41752 0.42375 0.48972 0.52129</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.79401007D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00038056 0.00000012</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="232">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="232">2.82054 2.80150 2.76510 2.80314 2.78527 1.89379 2.79170 1.86921 2.91524 2.90428 2.92026 2.08731 2.08941 2.92165 2.08828 2.09155 2.93932 2.08959 2.92782 2.91134 2.92958 2.09970 2.08884 2.09266 2.90766 2.91546 2.09546 2.08498 2.09651 2.08149 2.09933 2.91926 2.09726 2.09707 2.09357 2.08593 2.09066 2.08764 2.08852 1.98501 1.99378 1.85799 1.90674 1.92027 1.82520 1.92322 1.95525 1.84955 1.99132 1.95217 1.90213 1.88452 1.91431 1.91878 1.89069 1.95713 1.89165 1.87939 1.92924 1.92087 1.88332 1.93664 1.94369 1.83440 1.92130 1.91862 1.90727 1.89763 1.97387 1.89572 1.91725 1.88091 1.89617 1.94369 1.90583 1.90607 1.92866 1.90276 1.87545 1.91334 1.92562 1.88618 1.95193 1.88711 1.89803 1.94987 1.82167 1.90578 1.95106 1.92199 1.91069 1.95476 1.81287 1.91331 1.94507 1.92161 1.91339 1.98811 1.90130 1.90330 1.89929 1.91079 1.85647 1.96872 1.95226 1.82566 1.91157 1.91201 1.89023 1.93681 1.94974 1.93631 1.88161 1.88090 1.87557 -1.06900 3.11144 0.96417 -1.02275 -3.13400 1.10755 -1.09718 0.92521 3.10721 -0.97204 -3.07327 1.16630 0.56063 -1.58619 2.63375 -1.46477 0.69949 2.74169 1.16970 -0.94993 -3.00010 -0.90958 -3.02921 1.20380 -3.01101 1.15254 -0.89763 -0.91516 -3.04962 1.20048 1.16169 -0.97277 -3.00585 -2.96194 1.18679 -0.84629 -1.22298 0.93670 3.03860 0.88961 3.04929 -1.13200 2.96679 -1.15671 0.94518 0.93945 3.07411 -1.16291 3.05238 -1.09614 0.95002 -1.15215 0.98251 3.02868 1.19437 -0.96272 -3.03582 -0.96121 -3.11830 1.09179 -3.06993 1.05616 -1.01694 -0.94935 -3.07079 1.15496 -3.08387 1.07787 -0.97956 1.09294 -1.02850 -3.08594 0.98570 3.01991 -1.13526 -3.12902 -1.09480 1.03320 -1.06603 0.96819 3.09620 -1.15036 3.00907 0.98971 3.00930 0.88555 -1.13381 0.95576 -1.16799 3.09584 0.97338 2.99584 -1.16023 3.11493 -1.14579 0.98132 -1.07904 0.94342 3.07053 3.10719 0.92069 -1.15018 0.97264 -1.21385 2.99846 -1.11014 2.98655 0.91568 -0.99966 1.10070 -3.09014 1.12521 -3.05762 -0.96527 -3.13562 -1.03526 1.05709</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000078 0.000011 0.001634 0.000381</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.109922e-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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">5 12 5 13 8 34 15 38 6 7 8 17 18 10 19 20 11 21 10 12 14 22 23 24 13 15 25 26 27 28 29 16 30 31 32 33 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4926 1.4825 1.4632 1.4834 1.4739 1.0022 1.4773 0.9891 1.5427 1.5369 1.5453 1.1046 1.1057 1.5461 1.1051 1.1068 1.5554 1.1058 1.5493 1.5406 1.5503 1.1111 1.1054 1.1074 1.5387 1.5428 1.1089 1.1033 1.1094 1.1015 1.1109 1.5448 1.1098 1.1097 1.1079 1.1038 1.1063 1.1047 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">5 5 8 15 1 1 1 2 2 6 5 5 5 8 8 17 5 5 5 10 10 19 3 3 3 6 6 11 10 10 10 12 12 14 7 7 7 9 9 23 8 8 8 13 13 15 1 1 1 9 9 26 2 2 2 11 11 28 9 9 9 16 16 30 4 4 4 11 11 32 14 14 14 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">12 13 34 38 2 6 7 6 7 7 8 17 18 17 18 18 10 19 20 19 20 20 6 11 21 11 21 21 12 14 22 14 22 22 9 23 24 23 24 24 13 15 25 15 25 25 9 26 27 26 27 27 11 28 29 28 29 29 16 30 31 30 31 31 11 32 33 32 33 33 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">113.7325 114.2349 106.4551 109.2481 110.0233 104.5761 110.1923 112.0275 105.9714 114.0942 111.8513 108.9841 107.9749 109.6818 109.9379 108.3283 112.1354 108.3836 107.6809 110.5372 110.0578 107.9062 110.9611 111.365 105.1034 110.0824 109.929 109.2785 108.7264 113.0944 108.6168 109.8504 107.7685 108.6423 111.365 109.1961 109.2098 110.5039 109.0199 107.4556 109.6264 110.3297 108.0701 111.8375 108.1232 108.7491 111.7194 104.3743 109.1933 111.7877 110.1219 109.4744 111.9997 103.8699 109.6244 111.4441 110.0999 109.6291 113.9102 108.9367 109.0508 108.8212 109.4804 106.368 112.7993 111.8564 104.6028 109.5251 109.5499 108.3019 110.9713 111.7116 110.9424 107.8081 107.7674 107.4624</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">12 12 12 5 5 5 13 13 13 5 5 5 34 34 34 38 38 38 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 3 3 3 6 6 6 21 21 21 12 12 12 14 14 14 22 22 22 10 10 10 14 14 14 22 22 22 10 10 10 12 12 12 22 22 22 8 8 8 15 15 15 25 25 25 8 8 8 13 13 13 25 25 25 9 9 9 30 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">5 5 5 12 12 12 5 5 5 13 13 13 8 8 8 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">2 6 7 9 26 27 1 6 7 11 28 29 6 11 21 11 32 33 8 17 18 8 17 18 8 17 18 10 19 20 10 19 20 10 19 20 3 11 21 3 11 21 3 11 21 9 23 24 9 23 24 9 23 24 13 15 25 13 15 25 13 15 25 7 23 24 7 23 24 7 23 24 1 26 27 1 26 27 1 26 27 16 30 31 16 30 31 16 30 31 2 28 29 2 28 29 2 28 29 4 32 33 4 32 33 4 32 33 35 36 37 35 36 37 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">-61.249 178.2722 55.2426 -58.5991 -179.5651 63.4582 -62.8635 53.0104 178.0303 -55.6939 -176.0855 66.824 32.122 -90.8821 150.9027 -83.925 40.0776 157.0874 67.0189 -54.427 -171.8932 -52.1151 -173.561 68.9728 -172.5184 66.0357 -51.4305 -52.4349 -174.7304 68.7824 66.5599 -55.7356 -172.2228 -169.7064 67.9981 -48.4891 -70.0715 53.6692 174.099 50.9709 174.7117 -64.8586 169.9845 -66.2747 54.155 53.8263 176.1335 -66.63 174.8885 -62.8043 54.4322 -66.0134 56.2939 173.5303 68.4324 -55.1596 -173.9394 -55.0732 -178.6652 62.555 -175.8943 60.5137 -58.2661 -54.3939 -175.9434 66.1742 -176.6928 61.7577 -56.1248 62.6207 -58.9289 -176.8113 56.4763 173.0283 -65.0457 -179.2797 -62.7277 59.1982 -61.0787 55.4732 177.3992 -65.9109 172.4071 56.7064 172.42 50.7381 -64.9627 54.7612 -66.9208 177.3784 55.7707 171.6492 -66.4764 178.4725 -65.649 56.2255 -61.8243 54.0542 175.9286 178.029 52.7518 -65.9003 55.7284 -69.5488 171.7992 -63.6062 171.1166 52.4646 -57.2761 63.0654 -177.0517 64.4698 -175.1886 -55.3058 -179.6577 -59.3161</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.491122"
                                 y3="0.075602"
                                 z3="0.963952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.364394"
                                 y3="-0.024627"
                                 z3="-1.198241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.137208"
                                 y3="-0.039398"
                                 z3="1.928876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.659553"
                                 y3="1.08782"
                                 z3="-1.335547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.110709"
                                 y3="-0.813131"
                                 z3="-0.100914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.991897"
                                 y3="-1.677792"
                                 z3="0.527309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.293219"
                                 y3="-1.604196"
                                 z3="-0.674411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.284042"
                                 y3="-0.890723"
                                 z3="0.791995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.845573"
                                 y3="0.140823"
                                 z3="0.294666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.501443"
                                 y3="-0.70185"
                                 z3="-0.947053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.696326"
                                 y3="-0.068733"
                                 z3="-0.452475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.604101"
                                 y3="0.958922"
                                 z3="0.689942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.521529"
                                 y3="0.794357"
                                 z3="-0.927655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.036805"
                                 y3="1.081836"
                                 z3="0.041756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.930962"
                                 y3="0.788477"
                                 z3="-0.137869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.36319"
                                 y3="0.331403"
                                 z3="-0.04195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.623902"
                                 y3="-2.09612"
                                 z3="1.488584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.202244"
                                 y3="-2.541025"
                                 z3="-0.131703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.977969"
                                 y3="-2.10169"
                                 z3="-1.613524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.570038"
                                 y3="-2.407945"
                                 z3="0.035114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.109856"
                                 y3="-1.570491"
                                 z3="1.108133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.095018"
                                 y3="-0.548683"
                                 z3="1.138332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.370681"
                                 y3="-1.316288"
                                 z3="-1.245726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.27962"
                                 y3="-0.038702"
                                 z3="-1.807872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.965646"
                                 y3="-0.786135"
                                 z3="-1.269778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.720361"
                                 y3="1.481169"
                                 z3="1.655025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.297527"
                                 y3="1.664887"
                                 z3="-0.100644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.703744"
                                 y3="1.260553"
                                 z3="-1.911489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.240925"
                                 y3="1.56093"
                                 z3="-0.183666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.094865"
                                 y3="1.83353"
                                 z3="0.854652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.874029"
                                 y3="1.659315"
                                 z3="-0.889623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.673986"
                                 y3="1.723978"
                                 z3="0.38822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.676778"
                                 y3="0.232954"
                                 z3="0.464817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.258448"
                                 y3="0.425591"
                                 z3="1.909124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.57183"
                                 y3="-0.226895"
                                 z3="0.878188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.372153"
                                 y3="-0.387083"
                                 z3="-0.869847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.198528"
                                 y3="1.023277"
                                 z3="-0.201379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.129143"
                                 y3="1.642484"
                                 z3="-1.936923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,10,7,6,15,12,13,9,11,8,5,4,3,1,2/rA:38OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s3s6;;s7s9;s8;s1s9;s2s11;s9;s4s11;s14;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.327452 0.000000 2.802217 3.594711 0.000000 5.730771 4.439007 4.276599 0.000000 1.438228 1.432337 3.125994 5.281414 0.000000 2.337604 2.470675 2.441406 4.956868 1.535592 0.000000 2.479781 2.348854 4.581869 6.566547 1.533953 2.582886 0.000000 2.943618 2.897621 1.427870 3.752882 2.556979 1.535961 3.931436 0.000000 2.448599 3.544014 5.247021 7.738302 2.923353 4.252959 2.528637 5.255889 0.000000 2.880584 2.955461 5.497899 7.391462 2.538492 3.915307 1.532438 5.095177 1.539607 0.000000 3.490977 2.448677 2.446284 2.443704 2.925264 2.540497 4.280581 1.547369 5.595961 5.259491 0.000000 1.447086 2.899582 4.065586 6.584268 2.448641 3.703770 2.920219 4.306885 1.538435 2.498627 4.566713 0.000000 2.854041 1.443230 3.038746 3.178001 2.435512 2.917011 3.706750 2.525493 4.581785 4.292239 1.533254 3.523246 0.000000 3.799318 4.704509 6.552620 8.804751 4.361821 5.756662 3.905756 6.663854 1.538994 2.552766 6.848586 2.520576 5.649556 0.000000 4.612703 3.808666 2.859085 1.433487 4.347599 3.893976 5.771034 2.529171 6.821141 6.652194 1.535615 5.599218 2.535580 7.975189 0.000000 4.981397 5.853972 7.763866 10.134147 5.376057 6.689398 4.550958 7.789044 2.547160 3.174338 8.079879 3.880747 6.956878 1.526255 9.305879 0.000000 2.496977 3.402566 2.591150 5.865123 2.170764 1.111066 2.931875 2.166629 4.297279 4.200488 3.488975 3.864597 3.872829 5.823651 4.680053 6.639328 0.000000 3.303738 2.858628 3.373171 5.154682 2.170348 1.106216 2.720205 2.178761 4.874312 4.214814 2.906442 4.560735 3.443872 6.372036 4.304826 7.166856 1.777006 0.000000 3.408959 2.507706 5.148395 6.483201 2.168067 2.939937 1.108520 4.230092 3.486832 2.173639 4.356764 3.881410 3.886514 4.715004 5.884575 5.255469 3.491289 2.672478 0.000000 2.862657 3.308080 4.789574 7.273712 2.166005 2.709039 1.107279 4.210554 2.861918 2.177826 4.889940 3.430124 4.554058 4.273588 6.364593 4.679527 2.650129 2.780483 1.778298 0.000000 3.962001 3.904692 1.990957 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0.000000 1.991037 3.841191 4.155473 7.057021 3.307282 4.313597 3.889499 4.733491 2.216575 3.485179 5.133310 1.103469 4.201404 2.850968 5.969233 4.179939 4.280218 5.283187 4.906265 4.215675 5.739575 2.505385 4.354731 3.822883 5.971080 0.000000 2.075929 2.611735 4.338311 6.111039 2.747564 4.099913 3.319056 4.489497 2.208051 2.786982 4.368076 1.103359 3.064122 2.804259 5.301564 4.279163 4.512506 4.892802 4.071612 4.084196 5.599450 3.109007 3.807438 2.604102 5.054605 1.815190 0.000000 3.806535 1.988534 4.077520 3.016348 3.297057 3.884370 4.326539 3.503364 5.178533 4.739700 2.209285 4.219036 1.103843 6.066383 2.886015 7.368857 4.898348 4.227427 4.311038 5.288174 4.371508 5.966813 5.730021 4.191180 2.488598 4.949059 3.528494 0.000000 2.554058 2.076454 2.797715 3.638362 2.733117 3.325180 4.084206 2.837360 4.352582 4.439398 2.201420 3.036409 1.104487 5.304223 2.799121 6.719089 4.068311 4.102466 4.514728 4.868403 3.868778 4.999855 5.538345 4.194175 3.108539 3.486597 2.541936 1.813781 0.000000 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4.626536 7.339485 6.928088 3.088120 2.536240 9.374004 10.156121 7.235191 1.766680 0.000000 5.901743 6.720400 8.669011 10.917345 6.359562 7.715502 5.584750 8.752381 3.502441 4.147352 8.965153 4.680529 7.757523 2.176141 10.132410 1.096311 7.689744 8.214653 6.246103 5.766466 9.751332 3.727956 3.815880 4.366516 9.401996 4.869279 4.943847 8.088676 7.458877 2.489399 2.506296 9.914895 10.924317 7.772898 1.766676 1.766030 0.000000 5.676006 4.183090 4.662717 0.975008 5.232334 5.190278 6.444911 4.155542 7.475402 7.102142 2.680450 6.343324 2.921916 8.420938 2.001299 9.768021 6.164250 5.415469 6.340822 7.264680 4.542524 8.151497 8.091937 6.626861 2.774346 6.866208 5.728976 2.455418 3.379699 8.686984 8.071424 2.370675 2.838139 4.951141 10.272697 9.774069 10.490773 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2640131 0.2540490 0.2486820</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.94671 -9.94589 -9.94400 -9.93271 -9.90576 -9.89923 -9.89882 -9.89734 -9.89602 -9.89564 -9.88405 -0.99542 -0.93234 -0.92797 -0.92237 -0.74929 -0.73203 -0.72267 -0.68415 -0.65031 -0.62140 -0.59274 -0.58570 -0.56267 -0.53643 -0.51858 -0.49832 -0.46371 -0.46235 -0.44443 -0.43521 -0.42141 -0.41714 -0.40610 -0.40226 -0.38904 -0.38763 -0.37508 -0.36804 -0.35598 -0.34873 -0.34278 -0.33873 -0.33222 -0.32024 -0.31567 -0.31224 -0.30129 -0.29367 -0.28861 -0.27700 -0.26991 -0.26087 -0.23832 -0.22850 -0.22151 -0.21236 -0.19707</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="141">0.03443 0.04677 0.07044 0.07960 0.08316 0.08751 0.09572 0.10624 0.10992 0.11899 0.12438 0.12824 0.13358 0.13660 0.14155 0.14525 0.14608 0.15059 0.15232 0.15685 0.16288 0.16619 0.17130 0.17979 0.18929 0.18954 0.19850 0.20061 0.20672 0.21299 0.21849 0.22265 0.22539 0.23888 0.24046 0.25136 0.25599 0.26267 0.26703 0.27707 0.29035 0.29761 0.30679 0.31442 0.32482 0.32924 0.33913 0.34338 0.35946 0.37189 0.37347 0.38253 0.38843 0.39714 0.40139 0.41251 0.41789 0.43058 0.43478 0.44589 0.45221 0.45831 0.47090 0.48834 0.49323 0.52173 0.53410 0.53836 0.55284 0.55817 0.59025 0.61025 0.64678 0.66617 0.67626 0.69708 0.72019 0.76497 0.79834 0.83558 0.84862 0.85939 0.86905 0.88226 0.89312 0.90592 0.92445 0.93405 0.94720 0.96352 0.96471 0.98041 0.99128 1.00905 1.01865 1.02938 1.04753 1.06237 1.07151 1.08273 1.08774 1.09143 1.11616 1.12547 1.13484 1.15209 1.16005 1.16883 1.17512 1.19035 1.21090 1.21492 1.23988 1.24381 1.30355 1.33129 1.36001 1.43418 1.47109 1.48891 1.50832 1.69621 1.71369 1.80734 1.93252 22.42235 22.47958 22.54292 22.58708 22.59674 22.60215 22.61743 22.66409 22.67741 22.68147 22.68565 22.70212 41.50843 41.53083 41.59562 41.63217</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="204">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-18.77349 -18.76545 -18.74779 -18.73520 -10.00327 -9.94671 -9.94589 -9.94400 -9.93271 -9.90576 -9.89923 -9.89882 -9.89734 -9.89602 -9.89564 -9.88405 -0.99542 -0.93234 -0.92797 -0.92237 -0.74929 -0.73203 -0.72267 -0.68415 -0.65031 -0.62140 -0.59274 -0.58570 -0.56267 -0.53643 -0.51858 -0.49832 -0.46371 -0.46235 -0.44443 -0.43521 -0.42141 -0.41714 -0.40610 -0.40226 -0.38904 -0.38763 -0.37508 -0.36804 -0.35598 -0.34873 -0.34278 -0.33873 -0.33222 -0.32024 -0.31567 -0.31224 -0.30129 -0.29367 -0.28861 -0.27700 -0.26991 -0.26087 -0.23832 -0.22850 -0.22151 -0.21236 -0.19707 0.03443 0.04677 0.07044 0.07960 0.08316 0.08751 0.09572 0.10624 0.10992 0.11899 0.12438 0.12824 0.13358 0.13660 0.14155 0.14525 0.14608 0.15059 0.15232 0.15685 0.16288 0.16619 0.17130 0.17979 0.18929 0.18954 0.19850 0.20061 0.20672 0.21299 0.21849 0.22265 0.22539 0.23888 0.24046 0.25136 0.25599 0.26267 0.26703 0.27707 0.29035 0.29761 0.30679 0.31442 0.32482 0.32924 0.33913 0.34338 0.35946 0.37189 0.37347 0.38253 0.38843 0.39714 0.40139 0.41251 0.41789 0.43058 0.43478 0.44589 0.45221 0.45831 0.47090 0.48834 0.49323 0.52173 0.53410 0.53836 0.55284 0.55817 0.59025 0.61025 0.64678 0.66617 0.67626 0.69708 0.72019 0.76497 0.79834 0.83558 0.84862 0.85939 0.86905 0.88226 0.89312 0.90592 0.92445 0.93405 0.94720 0.96352 0.96471 0.98041 0.99128 1.00905 1.01865 1.02938 1.04753 1.06237 1.07151 1.08273 1.08774 1.09143 1.11616 1.12547 1.13484 1.15209 1.16005 1.16883 1.17512 1.19035 1.21090 1.21492 1.23988 1.24381 1.30355 1.33129 1.36001 1.43418 1.47109 1.48891 1.50832 1.69621 1.71369 1.80734 1.93252 22.42235 22.47958 22.54292 22.58708 22.59674 22.60215 22.61743 22.66409 22.67741 22.68147 22.68565 22.70212 41.50843 41.53083 41.59562 41.63217</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             rows="204">1.13227 0.85942 0.93008 0.92621 1.15395 1.13558 1.16505 0.34522 0.30855 0.35322 1.13229 0.85938 0.93518 0.91813 1.13227 1.16840 1.15074 0.30519 0.32417 0.33178 1.13225 0.85957 0.93741 0.90009 1.15318 1.18125 1.13773 0.35172 0.39258 0.39968 1.13229 0.85954 0.94345 0.89036 1.17124 1.25651 1.03570 0.42880 0.44443 0.26101 1.17455 0.81384 0.76461 0.39898 0.91048 0.80906 0.74296 0.00233 -0.02838 -0.01709 1.17422 0.81409 0.72141 0.65007 0.87421 0.89116 0.92864 0.08443 0.16210 0.24041 1.17423 0.81411 0.72184 0.64646 0.87054 0.89144 0.92352 0.08568 0.16185 0.22699 1.17442 0.81404 0.73826 0.58117 0.91822 0.84337 0.79018 0.18422 0.09590 0.05913 1.17431 0.81413 0.72558 0.53434 0.86466 0.87565 0.88659 -0.02429 0.04504 0.05262 1.17426 0.81418 0.72054 0.64204 0.88789 0.89799 0.88631 0.16638 0.17076 0.12963 1.17429 0.81407 0.72708 0.53583 0.87033 0.87654 0.89389 -0.02968 0.07962 0.09962 1.17440 0.81399 0.74484 0.64885 0.78632 0.84299 0.96559 0.06166 0.12683 0.23883 1.17437 0.81406 0.74405 0.62834 0.78194 0.86088 0.96199 0.05572 0.12558 0.24735 1.17428 0.81424 0.72293 0.63610 0.86142 0.88477 0.91930 0.06538 0.14444 0.19455 1.17439 0.81418 0.74397 0.62721 0.87974 0.93934 0.77567 0.16152 0.22851 0.05560 1.17422 0.81435 0.72600 0.67737 0.88573 0.91119 0.92492 0.15732 0.20859 0.23524 0.50591 0.25386 0.51070 0.27134 0.50985 0.26224 0.51222 0.27261 0.51592 0.23880 0.51162 0.27970 0.51618 0.25890 0.51091 0.26280 0.50610 0.25345 0.51773 0.26353 0.51591 0.27744 0.51802 0.27386 0.51550 0.28178 0.51483 0.28513 0.51392 0.28129 0.51699 0.28484 0.51496 0.25220 0.47216 0.16296 0.51448 0.26935 0.51603 0.26214 0.51454 0.26343 0.49928 0.16988</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.2342 0.3077 -1.1433</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3966</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.3921 -90.3718 -103.8504</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.5705 2.6112 -1.0326</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.1873 11.8330 -1.6456 1.5705 2.6112 -1.0326</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">109.0446 7.4237 -4.2402 -14.3126 -11.2924 18.7839 9.0409 11.5706 1.0382 7.6173</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5576.8128 -654.2005 -617.3250 150.2252 -192.8911 6.6279 13.9958 26.3842 13.7033 -899.6783 -962.2031 -185.4345 -2.6768 2.6817 -17.0919</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="0.467185"
                                 y3="0.046479"
                                 z3="1.048898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.334728"
                                 y3="-0.114179"
                                 z3="-1.230463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.11965"
                                 y3="0.033529"
                                 z3="1.912267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.390754"
                                 y3="1.528176"
                                 z3="-1.425518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.090829"
                                 y3="-0.880414"
                                 z3="-0.058788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.055472"
                                 y3="-1.734052"
                                 z3="0.52186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.314349"
                                 y3="-1.694934"
                                 z3="-0.507733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.324372"
                                 y3="-0.891691"
                                 z3="0.783351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.863781"
                                 y3="0.154704"
                                 z3="0.337358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.524652"
                                 y3="-0.792446"
                                 z3="-0.840919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.733897"
                                 y3="-0.127844"
                                 z3="-0.508224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.597418"
                                 y3="0.946206"
                                 z3="0.715973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.546623"
                                 y3="0.712344"
                                 z3="-1.010178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.020837"
                                 y3="1.135094"
                                 z3="0.015839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.981038"
                                 y3="0.741185"
                                 z3="-0.244333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.386211"
                                 y3="0.444244"
                                 z3="-0.196066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.715905"
                                 y3="-2.197808"
                                 z3="1.465086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.280353"
                                 y3="-2.540185"
                                 z3="-0.200694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.027256"
                                 y3="-2.298863"
                                 z3="-1.387521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.574276"
                                 y3="-2.390937"
                                 z3="0.31265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.155607"
                                 y3="-1.549854"
                                 z3="1.097331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.153824"
                                 y3="-0.461269"
                                 z3="1.215437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.394291"
                                 y3="-1.427859"
                                 z3="-1.089551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.290395"
                                 y3="-0.184744"
                                 z3="-1.736538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.980084"
                                 y3="-0.877238"
                                 z3="-1.287574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.747627"
                                 y3="1.546773"
                                 z3="1.629254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.299475"
                                 y3="1.612191"
                                 z3="-0.119804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.7522"
                                 y3="1.148712"
                                 z3="-2.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.318844"
                                 y3="1.522727"
                                 z3="-0.285243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.114446"
                                 y3="1.866233"
                                 z3="0.845528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.758156"
                                 y3="1.721067"
                                 z3="-0.889211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.803135"
                                 y3="1.385564"
                                 z3="0.639125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.846261"
                                 y3="0.090147"
                                 z3="-0.029923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.150819"
                                 y3="0.289371"
                                 z3="1.897519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.669717"
                                 y3="-0.152944"
                                 z3="0.691042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.370371"
                                 y3="-0.233311"
                                 z3="-1.068475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.183437"
                                 y3="1.189755"
                                 z3="-0.369577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.860596"
                                 y3="2.362471"
                                 z3="-1.461372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,10,7,6,15,12,13,9,11,8,5,4,3,1,2/rA:38OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s3s6;;s7s9;s8;s1s9;s2s11;s9;s4s11;s14;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.421645 0.000000 2.727140 3.617252 0.000000 5.649578 4.380265 4.304961 0.000000 1.492563 1.463228 3.099447 5.268192 0.000000 2.401363 2.492808 2.487981 5.055543 1.542678 0.000000 2.484614 2.395951 4.542724 6.616568 1.536878 2.584114 0.000000 2.956936 2.935754 1.473904 3.873602 2.557836 1.545334 3.943652 0.000000 2.502333 3.572229 5.227773 7.590944 2.986245 4.354536 2.556575 5.311382 0.000000 2.916912 2.964430 5.461850 7.317778 2.557921 3.944753 1.546070 5.114796 1.549335 0.000000 3.563978 2.505559 2.502421 2.515751 2.957606 2.541276 4.340976 1.555422 5.668230 5.310811 0.000000 1.482489 2.940446 4.010075 6.386147 2.491306 3.776147 2.924586 4.331610 1.540616 2.511291 4.627368 0.000000 2.956111 1.483359 3.054478 2.987837 2.474525 2.928006 3.772612 2.528749 4.645264 4.343768 1.538666 3.594341 0.000000 3.857556 4.699458 6.520389 8.543236 4.417330 5.852945 3.950730 6.705118 1.550264 2.586120 6.891741 2.529590 5.676975 0.000000 4.684202 3.872941 2.935381 1.477302 4.386811 3.908041 5.834825 2.543022 6.894481 6.710584 1.542793 5.664220 2.552200 8.015788 0.000000 5.089693 5.840459 7.807158 9.913400 5.460278 6.837812 4.610128 7.886512 2.594423 3.183357 8.146219 3.929215 6.985617 1.544805 9.372079 0.000000 2.570941 3.428233 2.673824 5.978550 2.169917 1.104559 2.875209 2.181254 4.429473 4.218282 3.500142 3.974601 3.909732 5.970367 4.713903 6.853881 0.000000 3.362470 2.800024 3.434098 5.265581 2.157572 1.105670 2.746125 2.185373 4.972502 4.235864 2.833153 4.612675 3.362307 6.454238 4.250058 7.304103 1.791828 0.000000 3.427893 2.579246 5.121687 6.633438 2.157411 2.881406 1.105070 4.233938 3.516820 2.193231 4.430887 3.908995 3.979272 4.766866 5.969236 5.286274 3.344576 2.606119 0.000000 2.776456 3.348002 4.699138 7.345900 2.149479 2.718610 1.106801 4.203422 2.853720 2.188403 4.935157 3.361506 4.595676 4.301936 6.401713 4.777855 2.571057 2.904256 1.788377 0.000000 3.959197 3.929012 2.060201 4.167088 3.510571 2.185329 4.751608 1.105764 6.302071 6.049448 2.185808 5.382100 3.485393 7.738212 2.780334 8.866339 2.550928 2.486403 4.922585 4.867744 0.000000 2.739265 4.274681 5.342278 8.237305 3.343840 4.451876 2.806227 5.512041 1.111112 2.175806 6.143894 2.157046 5.331504 2.176953 7.381265 2.792105 4.248846 5.097965 3.830722 2.652096 6.403739 0.000000 3.913386 3.956160 6.445938 8.334143 3.503574 4.742446 2.176236 6.041386 2.195909 1.105369 6.291476 3.482076 5.385109 2.860625 7.733992 2.875905 4.900276 4.886680 2.539742 2.491213 6.906410 2.510994 0.000000 3.337096 2.674391 5.727994 6.904244 2.852523 4.323834 2.177913 5.305251 2.178311 1.107389 5.172572 2.788202 4.006878 2.794141 6.512672 3.514649 4.831217 4.545015 2.487335 3.095042 6.289139 3.088062 1.783960 0.000000 4.265679 2.753802 3.436397 2.791959 3.307633 2.777105 4.440601 2.172303 6.152728 5.523478 1.108868 5.319086 2.158363 7.400086 2.170151 8.540059 3.800993 2.614533 4.253208 5.059071 2.484148 6.637991 6.401176 5.334704 0.000000 2.056022 3.908062 4.162432 6.856508 3.389057 4.455053 3.906803 4.821082 2.202873 3.489623 5.239963 1.103326 4.302901 2.817814 6.080863 4.217423 4.485290 5.405609 4.940525 4.155606 5.823551 2.486136 4.353371 3.823781 6.060938 0.000000 2.123682 2.623840 4.279241 5.838720 2.770853 4.141841 3.329833 4.496374 2.186394 2.793446 4.409839 1.109427 3.114926 2.766195 5.353314 4.251039 4.592355 4.889201 4.120382 4.035785 5.597115 3.085566 3.817141 2.612418 5.086803 1.806744 0.000000 3.929239 2.048646 4.085065 2.726989 3.359172 3.893282 4.440513 3.498571 5.268826 4.837768 2.195443 4.317376 1.101478 6.115017 2.866641 7.396545 4.927760 4.131538 4.470659 5.380041 4.341412 6.082996 5.827072 4.265011 2.473928 5.057842 3.614449 0.000000 2.673788 2.131053 2.772734 3.276719 2.795273 3.365619 4.163719 2.825313 4.444487 4.521201 2.185516 3.136781 1.110916 5.362192 2.774844 6.791822 4.155667 4.063974 4.617765 4.903507 3.837442 5.117914 5.618408 4.248331 3.086134 3.615124 2.625065 1.808178 0.000000 4.081099 5.294046 6.584883 8.809673 4.954931 6.308317 4.727977 7.004883 2.179846 3.527055 7.260081 2.683032 6.068179 1.109824 8.245628 2.173559 6.342914 7.043788 5.644933 4.985971 8.036586 2.544974 3.887698 3.768385 7.899944 2.513585 2.986714 6.559861 5.560330 0.000000 4.170252 4.498476 6.726416 8.168817 4.572373 6.090976 4.217438 6.827966 2.181255 2.800288 6.760945 2.801038 5.401189 1.109722 7.827590 2.182038 6.396680 6.634674 4.885281 4.808574 7.902240 3.091497 3.176204 2.550373 7.232826 3.227270 2.578557 5.650345 5.116644 1.776889 0.000000 4.494074 4.215974 2.506593 2.151368 4.559024 4.158775 6.082220 2.719086 6.786299 6.853842 2.179468 5.418941 2.874939 7.852755 1.107868 9.275113 4.801433 4.741438 6.404294 6.579141 3.040711 7.220956 7.918751 6.726125 3.083806 5.640683 5.163716 3.351063 2.654237 7.934843 7.721496 0.000000 5.422036 4.673004 3.348091 2.055018 5.031668 4.242905 6.431791 2.825835 7.719055 7.467733 2.176780 6.542950 3.497948 8.928574 1.103827 10.239945 4.952739 4.434355 6.484492 6.891765 2.611248 8.115192 8.445937 7.343021 2.449518 6.953703 6.332043 3.817935 3.815776 9.176882 8.799674 1.792719 0.000000 1.843120 3.257779 1.002151 4.803581 2.595616 2.448625 3.974890 2.003372 4.309205 4.709400 2.909948 3.062726 2.964839 5.567944 3.577960 6.865847 2.561680 3.525005 4.715342 4.137873 2.835881 4.422516 5.703463 5.027236 3.853829 3.170807 3.438515 4.036587 2.512738 5.596087 5.823543 3.133684 4.172650 0.000000 5.218636 6.304526 7.886723 10.417248 5.675865 6.910621 4.773261 8.028681 2.844823 3.556304 8.488792 4.218100 7.464478 2.198578 9.737117 1.106332 6.749576 7.402539 5.520673 4.682353 8.944426 2.588391 3.158082 4.161006 8.902728 4.376307 4.782487 8.001444 7.252654 2.553391 3.108566 9.597115 10.543466 6.940528 0.000000 5.348157 5.708642 8.065757 9.925214 5.414034 6.787698 4.347653 7.941775 2.899986 2.909043 8.124295 4.337128 6.981580 2.206696 9.438098 1.104730 6.879021 7.092732 4.819849 4.579650 8.894734 3.190814 2.309173 3.151970 8.378111 4.854968 4.569250 7.315020 6.960080 3.106258 2.539875 9.470473 10.274375 7.183052 1.786607 0.000000 5.999557 6.702824 8.688206 10.632170 6.442209 7.857805 5.661142 8.834278 3.548409 4.187838 9.015217 4.719036 7.771237 2.197355 10.175139 1.105197 7.902056 8.345606 6.308158 5.876321 9.842510 3.796934 3.892248 4.348977 9.438501 4.878442 4.908556 8.101584 7.510140 2.492956 2.536592 10.039295 11.089578 7.729277 1.786522 1.781754 0.000000 5.513163 4.314957 4.453796 0.989141 5.300689 5.346347 6.644699 4.241266 7.302528 7.149115 2.894756 6.044548 2.877667 8.112065 2.030827 9.528066 6.264932 5.681813 6.754597 7.435043 4.727606 8.021278 8.193793 6.663236 3.361729 6.455192 5.384149 2.491809 2.923859 8.316810 7.667082 2.317269 2.860776 4.787774 10.088957 9.597041 10.171031 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1651648 0.2563811 0.2474506</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= 197 197 198 198 198 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 9870 NPrTT= 49230 LenC2= 9021 LenP2D= 29542.</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= 204 RedAO= T EigKep= 1.71D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 198 199 200 200 200 MxSgAt= 38 MxSgA2= 38.</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">-770.014267313841</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.106361297060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092093983218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.352242249481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245880952421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.360261120386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008018870905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.364760012334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004498891948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.364848252527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088240193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.364866980553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018728026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.364716711925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000150268628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.364717249920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000537995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.364717256520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.364717392894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.364717400990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.364717401312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.364717401367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.364717401360</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">-770.364717401</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.672599327721e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.320062546358e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.522517315697e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=223077887.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145922 IEndB=      145922 NGot=   939524096 MDV=   720753670</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753670 LenY=   720711613</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=  20910 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">1.66584879e+00 1.21067965e-01 -4.49822416e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007812880 -0.001297098 0.025068180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009753700 -0.003723779 -0.026333356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000408115 0.020394609 0.026482495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022688844 0.001568151 -0.017388731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003835650 -0.015284900 -0.001478496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000424371 -0.016556544 0.001142895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000590972 -0.010248010 -0.001607734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001937300 -0.009257648 -0.007778108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000635227 0.007255565 0.000421246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003928676 -0.000498678 -0.004255770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006879724 -0.006022011 0.001829181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005821092 0.000541928 0.005462675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003639545 0.001113400 -0.003635395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001023729 0.004458341 0.003186484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003275265 -0.006660769 0.007296664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005809625 0.000587756 -0.002046005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000194799 0.002480390 -0.003212896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000314272 0.001318930 -0.002361030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002313388 0.001642721 0.002818455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000557979 0.001225534 0.001673064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004302452 0.000828614 -0.008251955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001713262 0.003688019 -0.002547737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000490708 -0.001203716 0.000461185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000484450 0.001315866 0.002298761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000704265 0.005560674 0.005107756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005812211 0.004093163 -0.002769035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004853525 0.004313642 -0.003579137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004500837 0.004187051 0.002410130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004874952 0.004642201 0.002401790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000187505 0.000040416 0.001183738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001318279 -0.000504279 -0.001037010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003903278 -0.000231032 0.006133094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007202194 0.000390351 0.002820715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002558176 -0.004598449 -0.002261651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000225343 -0.002852738 0.005872950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000175496 -0.003512895 -0.004558205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004942270 0.003410677 -0.001162540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006653799 0.007394545 -0.007806666</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026482495</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006952689</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">-770.378392121281</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378410983833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018862551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378410080551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000903281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378411540238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001459687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378411550484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378411558001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378411558416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378411558441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-770.378411558</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.665980444749e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.298003175108e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.511974659572e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=223077887.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145922 IEndB=      145922 NGot=   939524096 MDV=   720753670</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753670 LenY=   720711613</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=  20910 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="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-18.778938 -18.770837 -18.754028 -18.733780 -10.006790 -9.948843 -9.945942 -9.942712 -9.934783 -9.907340 -9.903531 -9.902061 -9.900924 -9.900771 -9.897085 -9.888623 -0.972338 -0.918733 -0.913383 -0.905391 -0.745353 -0.727363 -0.723810 -0.680393 -0.650006 -0.617458 -0.586280 -0.585589 -0.558569 -0.531811 -0.512506 -0.495057 -0.458818 -0.455335 -0.443076 -0.427453 -0.417557 -0.411271 -0.402739 -0.397236 -0.387546 -0.382452 -0.373031 -0.368655 -0.357340 -0.346890 -0.340257 -0.334588 -0.332659 -0.318640 -0.314418 -0.311029 -0.303011 -0.295676 -0.286715 -0.278623 -0.273131 -0.264006 -0.244955 -0.226754 -0.223241 -0.212021 -0.199829 0.026174 0.041056 0.062326 0.077624 0.082922 0.087399 0.093718 0.099857 0.108705 0.118479 0.122135 0.127871 0.131266 0.136009 0.136463 0.139152 0.142815 0.146437 0.149845 0.153259 0.161171 0.164111 0.166072 0.176098 0.183501 0.188324 0.194824 0.199514 0.203297 0.208847 0.211801 0.215835 0.217582 0.229239 0.232521 0.240840 0.248804 0.253050 0.262481 0.270095 0.283006 0.296775 0.306712 0.312545 0.316139 0.324719 0.333304 0.340449 0.347081 0.355705 0.361195 0.371445 0.382972 0.386472 0.398030 0.407083 0.417182 0.425299 0.429808 0.441325 0.445465 0.453466 0.471138 0.481454 0.486304 0.510967 0.525437 0.534058 0.556942 0.564645 0.570989 0.609741 0.651235 0.671759 0.683611 0.703202 0.712405 0.761143 0.810972 0.822104 0.836794 0.855163 0.862589 0.871447 0.886025 0.904185 0.915596 0.926889 0.944832 0.958977 0.971762 0.980420 0.987816 1.001271 1.018475 1.024048 1.050571 1.055690 1.071238 1.082718 1.086093 1.095581 1.110725 1.128449 1.136323 1.155784 1.160994 1.173123 1.180547 1.193800 1.199402 1.204428 1.230919 1.234978 1.303439 1.337173 1.345641 1.430475 1.455408 1.475768 1.505325 1.656350 1.702254 1.784617 1.899865 22.421276 22.481734 22.541674 22.586954 22.596182 22.600593 22.613295 22.657353 22.670076 22.673585 22.682066 22.693963 41.491714 41.525472 41.577988 41.616686</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">29.117075 29.116560 29.119178 29.118188 15.961469 15.960107 15.957958 15.958038 15.959313 15.958225 15.954609 15.955563 15.956424 15.958431 15.957252 15.957594 2.297811 2.533886 2.635825 2.505209 1.411550 1.586781 1.621048 1.415960 1.532391 1.603039 1.551252 1.513412 1.560552 1.546203 1.350331 1.342153 1.203705 1.308859 1.641524 1.406816 1.244529 1.094424 1.215573 1.271321 1.131896 1.232669 1.297483 1.364776 1.391196 1.404364 1.206586 1.665057 1.417163 1.408447 1.378852 1.508653 1.170188 1.655052 1.207937 1.504122 1.888044 1.964316 2.150271 2.241061 2.235541 2.228841 2.286370 1.655827 1.929723 1.650272 1.186185 1.441858 1.383247 1.238387 1.575949 1.345585 1.371082 1.706715 1.434753 1.880534 1.452212 1.393007 1.472914 1.274981 1.115769 1.209620 1.348546 1.374746 1.515731 1.393092 1.218932 1.434012 1.339048 1.370239 1.574996 1.556319 1.411573 1.371781 1.619441 1.250304 1.477719 1.663367 1.418180 1.683914 1.704007 1.808827 1.758320 1.579618 1.708046 1.457883 1.506460 1.621616 1.500491 1.903743 1.917957 1.558107 1.858369 2.081319 2.140471 2.022589 1.940203 1.748395 1.881746 2.273865 1.966395 2.122583 2.271236 1.986343 2.328120 2.173457 2.294114 2.199947 2.059256 2.027964 2.051926 2.077017 1.991143 1.952310 1.937552 2.254445 2.125472 2.320741 2.222586 2.091941 2.376244 2.482773 2.819551 2.837542 3.068212 2.809541 2.819715 2.850949 2.811563 2.914132 2.861393 2.817833 2.951857 2.877646 3.011651 2.863974 2.902919 2.988125 3.020663 2.684997 2.980657 2.896463 2.672632 2.990589 2.835308 2.779405 2.750320 2.921916 2.745081 2.668492 2.714209 2.703317 2.806715 2.675990 2.791828 2.898999 2.726303 3.222748 3.043900 2.790439 3.082126 3.081814 3.131683 3.071703 4.657746 5.025285 5.372783 5.455164 57.412893 57.416974 57.413223 57.403009 57.407940 57.399812 57.405083 57.384814 57.378212 57.382615 57.382355 57.384951 105.850855 105.847291 105.842064 105.841691</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.665980444749D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3164.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-15T20:42:28.000+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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.309544 -0.257521 -0.445464 -0.423326 0.428659 -0.540741 -0.516663 -0.198900 0.051375 -0.489990 -0.041601 -0.404306 -0.394269 -0.417390 -0.400119 -0.714911 0.240224 0.217963 0.227912 0.215167 0.245281 0.208680 0.224915 0.226287 0.240451 0.218741 0.206653 0.208124 0.202718 0.200041 0.204789 0.198167 0.232838 0.364880 0.216175 0.221837 0.222032 0.330836</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="58">-9.94884 -9.94594 -9.94271 -9.93478 -9.90734 -9.90353 -9.90206 -9.90092 -9.90077 -9.89708 -9.88862 -0.97234 -0.91873 -0.91338 -0.90539 -0.74535 -0.72736 -0.72381 -0.68039 -0.65001 -0.61746 -0.58628 -0.58559 -0.55857 -0.53181 -0.51251 -0.49506 -0.45882 -0.45533 -0.44308 -0.42745 -0.41756 -0.41127 -0.40274 -0.39724 -0.38755 -0.38245 -0.37303 -0.36865 -0.35734 -0.34689 -0.34026 -0.33459 -0.33266 -0.31864 -0.31442 -0.31103 -0.30301 -0.29568 -0.28672 -0.27862 -0.27313 -0.26401 -0.24496 -0.22675 -0.22324 -0.21202 -0.19983</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">0.02617 0.04106 0.06233 0.07762 0.08292 0.08740 0.09372 0.09986 0.10870 0.11848 0.12213 0.12787 0.13127 0.13601 0.13646 0.13915 0.14282 0.14644 0.14985 0.15326 0.16117 0.16411 0.16607 0.17610 0.18350 0.18832 0.19482 0.19951 0.20330 0.20885 0.21180 0.21583 0.21758 0.22924 0.23252 0.24084 0.24880 0.25305 0.26248 0.27009 0.28301 0.29677 0.30671 0.31254 0.31614 0.32472 0.33330 0.34045 0.34708 0.35571 0.36120 0.37145 0.38297 0.38647 0.39803 0.40708 0.41718 0.42530 0.42981 0.44133 0.44547 0.45347 0.47114 0.48145 0.48630 0.51097 0.52544 0.53406 0.55694 0.56464 0.57099 0.60974 0.65124 0.67176 0.68361 0.70320 0.71240 0.76114 0.81097 0.82210 0.83679 0.85516 0.86259 0.87145 0.88603 0.90419 0.91560 0.92689 0.94483 0.95898 0.97176 0.98042 0.98782 1.00127 1.01847 1.02405 1.05057 1.05569 1.07124 1.08272 1.08609 1.09558 1.11073 1.12845 1.13632 1.15578 1.16099 1.17312 1.18055 1.19380 1.19940 1.20443 1.23092 1.23498 1.30344 1.33717 1.34564 1.43048 1.45541 1.47577 1.50533 1.65635 1.70225 1.78462 1.89987 22.42128 22.48173 22.54167 22.58695 22.59618 22.60059 22.61329 22.65735 22.67008 22.67358 22.68207 22.69396 41.49171 41.52547 41.57799 41.61669</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="204">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-18.77894 -18.77084 -18.75403 -18.73378 -10.00679 -9.94884 -9.94594 -9.94271 -9.93478 -9.90734 -9.90353 -9.90206 -9.90092 -9.90077 -9.89708 -9.88862 -0.97234 -0.91873 -0.91338 -0.90539 -0.74535 -0.72736 -0.72381 -0.68039 -0.65001 -0.61746 -0.58628 -0.58559 -0.55857 -0.53181 -0.51251 -0.49506 -0.45882 -0.45533 -0.44308 -0.42745 -0.41756 -0.41127 -0.40274 -0.39724 -0.38755 -0.38245 -0.37303 -0.36865 -0.35734 -0.34689 -0.34026 -0.33459 -0.33266 -0.31864 -0.31442 -0.31103 -0.30301 -0.29568 -0.28672 -0.27862 -0.27313 -0.26401 -0.24496 -0.22675 -0.22324 -0.21202 -0.19983 0.02617 0.04106 0.06233 0.07762 0.08292 0.08740 0.09372 0.09986 0.10870 0.11848 0.12213 0.12787 0.13127 0.13601 0.13646 0.13915 0.14282 0.14644 0.14985 0.15326 0.16117 0.16411 0.16607 0.17610 0.18350 0.18832 0.19482 0.19951 0.20330 0.20885 0.21180 0.21583 0.21758 0.22924 0.23252 0.24084 0.24880 0.25305 0.26248 0.27009 0.28301 0.29677 0.30671 0.31254 0.31614 0.32472 0.33330 0.34045 0.34708 0.35571 0.36120 0.37145 0.38297 0.38647 0.39803 0.40708 0.41718 0.42530 0.42981 0.44133 0.44547 0.45347 0.47114 0.48145 0.48630 0.51097 0.52544 0.53406 0.55694 0.56464 0.57099 0.60974 0.65124 0.67176 0.68361 0.70320 0.71240 0.76114 0.81097 0.82210 0.83679 0.85516 0.86259 0.87145 0.88603 0.90419 0.91560 0.92689 0.94483 0.95898 0.97176 0.98042 0.98782 1.00127 1.01847 1.02405 1.05057 1.05569 1.07124 1.08272 1.08609 1.09558 1.11073 1.12845 1.13632 1.15578 1.16099 1.17312 1.18055 1.19380 1.19940 1.20443 1.23092 1.23498 1.30344 1.33717 1.34564 1.43048 1.45541 1.47577 1.50533 1.65635 1.70225 1.78462 1.89987 22.42128 22.48173 22.54167 22.58695 22.59618 22.60059 22.61329 22.65735 22.67008 22.67358 22.68207 22.69396 41.49171 41.52547 41.57799 41.61669</array>
                        <matrix cols="204"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="204">0.58057 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.08266 0.02184 0.08383 0.03161 0.02877 0.01708 -0.00266 -0.00489 0.02014 -0.01283 -0.01268 0.02056 -0.00021 -0.02051 0.00413 0.02310 -0.01084 0.00534 0.00082 0.00518 -0.00099 0.00843 0.00654 -0.01609 -0.00722 -0.00847 0.00856 -0.00430 -0.01133 0.00568 0.00337 0.02030 0.01206 0.00268 0.00378 0.00088 0.00511 -0.01711 -0.00135 0.00523 0.00016 -0.00031 -0.01814 -0.00141 0.00250 0.00580 0.00054 -0.01072 -0.05733 0.01144 -0.00127 0.00042 0.00576 0.00449 0.01416 0.00063 -0.00613 -0.02186 0.00202 0.00399 -0.00282 -0.00490 -0.00539 0.00789 0.00369 0.00246 -0.00034 -0.00461 -0.00054 0.00184 -0.00310 0.00121 -0.00289 0.00601 0.00592 0.00266 0.00776 -0.00640 -0.01101 -0.00018 0.00420 0.00252 0.00575 0.00425 -0.00712 -0.00639 -0.00882 -0.01017 -0.00170 0.00542 0.00189 -0.00644 0.00384 -0.00207 0.00222 -0.00429 -0.00752 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                                rows="204">1.13237 0.85937 0.93414 0.94344 1.14399 1.12944 1.14027 0.36841 0.32921 0.36224 1.13239 0.85930 0.94171 0.93484 1.11865 1.17294 1.11910 0.31970 0.34514 0.33073 1.13232 0.85950 0.94007 0.92023 1.11548 1.19190 1.13719 0.32337 0.43469 0.41745 1.13237 0.85948 0.94754 0.90644 1.22976 1.06376 1.13766 0.47458 0.28033 0.41372 1.17465 0.81379 0.76263 0.43516 0.91307 0.79160 0.71813 -0.00149 -0.00592 -0.02816 1.17423 0.81411 0.72140 0.65716 0.86863 0.88862 0.93158 0.08565 0.15231 0.25955 1.17424 0.81412 0.72219 0.65117 0.86362 0.88862 0.92731 0.07926 0.15721 0.22061 1.17446 0.81404 0.73544 0.59217 0.91241 0.83126 0.79142 0.15812 0.09253 0.04892 1.17432 0.81413 0.72568 0.53695 0.85956 0.87210 0.88816 -0.01996 0.04249 0.08403 1.17427 0.81419 0.72035 0.64990 0.88383 0.89144 0.88894 0.16361 0.15766 0.13394 1.17431 0.81409 0.72776 0.53087 0.86300 0.88359 0.88700 -0.01520 0.09410 0.06567 1.17443 0.81402 0.74291 0.65383 0.78129 0.83753 0.95946 0.05581 0.12985 0.21996 1.17440 0.81408 0.74135 0.64908 0.76349 0.85572 0.96849 0.06750 0.13995 0.23324 1.17430 0.81424 0.72235 0.64106 0.85564 0.88077 0.91628 0.06650 0.14810 0.17958 1.17441 0.81418 0.73865 0.64473 0.91326 0.87351 0.79453 0.16954 0.19868 0.09722 1.17425 0.81437 0.72437 0.68951 0.87554 0.90824 0.91924 0.15470 0.21068 0.23472 0.50883 0.24601 0.50967 0.27106 0.51117 0.26581 0.51155 0.27661 0.51943 0.24849 0.51459 0.27659 0.51594 0.25962 0.51091 0.26447 0.51310 0.25329 0.51692 0.26565 0.51251 0.28401 0.51623 0.24885 0.51227 0.28706 0.51401 0.28920 0.51292 0.28627 0.51052 0.25468 0.51677 0.26447 0.46570 0.16338 0.51046 0.27793 0.51254 0.26508 0.51078 0.27078 0.49197 0.17048</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.342873 -0.274506 -0.472196 -0.445657 0.426527 -0.553241 -0.498341 -0.150780 0.022530 -0.478130 -0.025182 -0.369094 -0.407307 -0.398830 -0.418713 -0.705618 0.245159 0.219275 0.223019 0.211838 0.232078 0.208822 0.224442 0.224616 0.233602 0.217433 0.203486 0.234922 0.200673 0.196788 0.200811 0.234802 0.218753 0.370921 0.211610 0.222381 0.218440 0.337540</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">1.54124463e+00 -7.06595731e-02 -1.38013773e-01</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">3.9175 -0.1796 -0.3508</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9372</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.4762 -88.4017 -107.9675</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6081 -0.1539 -0.0587</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.1944 12.8801 -6.6857 3.6081 -0.1539 -0.0587</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">75.0397 14.2119 7.8937 -18.8005 -18.5430 29.7893 23.8626 3.9052 1.0295 -0.1101</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5305.3040 -693.5883 -647.7709 195.8871 -216.5106 -14.8956 20.2737 -22.1739 41.8204 -895.8411 -1020.8054 -202.9632 43.6080 -0.0656 16.0417</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">-770.3784116</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.118E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.433E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.6054036,9.5760603,-4.9706567,2.6825236,-0.114423,-0.0436473</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C12H22O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5412446 -0.0706596 -0.1380138</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="0.46718506"
                        y3="0.04647913"
                        z3="1.04889821">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000036116 -0.000063144 -0.000048432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000026149 0.000016915 -0.000056746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000021959 0.000044880 -0.000007443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000018617 -0.000025576 0.000017792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000052564 -0.000003379 0.000155343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000020425 0.000057220 -0.000021579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000043737 0.000033654 -0.000022365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000024668 -0.000031679 -0.000021832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000011874 -0.000012098 -0.000011119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011551 0.000025617 0.000016095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000023456 0.000008691 -0.000001111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000015109 0.000034141 0.000001596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004951 0.000005439 -0.000003743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000022808 0.000000232 0.000006188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000017067 0.000024668 -0.000025789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000022665 0.000018426 0.000006875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003380 -0.000013932 -0.000002442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001892 -0.000017410 0.000002187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000018108 -0.000007770 0.000003787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008863 -0.000010304 0.000004460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008937 -0.000013043 0.000006986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000555 0.000003638 0.000003237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005777 0.000003216 0.000002119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000987 -0.000003170 -0.000000537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004130 0.000005514 -0.000000496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003684 -0.000006240 0.000002461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000405 -0.000006197 0.000001474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006546 -0.000009841 -0.000009584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000011038 -0.000010169 0.000008484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000009828 0.000005168 0.000008484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003000 0.000007353 0.000001510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000826 -0.000015923 0.000004669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005076 -0.000008422 -0.000011115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000038159 -0.000050530 -0.000025719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000004756 0.000004938 0.000005803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003978 0.000010579 0.000003513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000003324 0.000013505 0.000009150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000012878 -0.000014967 -0.000002160</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.33472845"
                        y3="-0.11417938"
                        z3="-1.23046287"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.11965047"
                        y3="0.03352921"
                        z3="1.9122668"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.39075367"
                        y3="1.52817624"
                        z3="-1.42551771"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0908295"
                        y3="-0.88041426"
                        z3="-0.05878838"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.05547193"
                        y3="-1.73405177"
                        z3="0.52185962"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.31434925"
                        y3="-1.69493439"
                        z3="-0.50773262"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.32437196"
                        y3="-0.89169056"
                        z3="0.78335134"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.86378072"
                        y3="0.15470378"
                        z3="0.33735841"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.52465185"
                        y3="-0.7924458"
                        z3="-0.84091879"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.73389691"
                        y3="-0.12784381"
                        z3="-0.50822352"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.59741849"
                        y3="0.9462058"
                        z3="0.71597275"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.54662289"
                        y3="0.71234394"
                        z3="-1.01017834"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.02083734"
                        y3="1.13509409"
                        z3="0.01583904"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.98103757"
                        y3="0.74118528"
                        z3="-0.24433275"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.3862114"
                        y3="0.44424441"
                        z3="-0.19606607"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.71590483"
                        y3="-2.19780776"
                        z3="1.4650857"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.28035312"
                        y3="-2.54018504"
                        z3="-0.20069425"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.0272561"
                        y3="-2.29886284"
                        z3="-1.38752109"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.57427595"
                        y3="-2.39093668"
                        z3="0.31265046"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.15560662"
                        y3="-1.54985384"
                        z3="1.09733101"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.15382396"
                        y3="-0.46126946"
                        z3="1.21543685"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.39429147"
                        y3="-1.42785893"
                        z3="-1.08955092"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.29039536"
                        y3="-0.18474371"
                        z3="-1.73653762"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.9800839"
                        y3="-0.87723844"
                        z3="-1.28757401"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.74762717"
                        y3="1.54677344"
                        z3="1.62925429"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.29947491"
                        y3="1.61219089"
                        z3="-0.11980388"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.75219996"
                        y3="1.14871226"
                        z3="-2.00041805"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.31884381"
                        y3="1.52272714"
                        z3="-0.2852432"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.11444567"
                        y3="1.8662327"
                        z3="0.84552797"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.75815622"
                        y3="1.72106736"
                        z3="-0.88921114"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.80313523"
                        y3="1.38556402"
                        z3="0.63912488"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.84626082"
                        y3="0.09014671"
                        z3="-0.02992293"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.15081897"
                        y3="0.28937053"
                        z3="1.89751859"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.66971668"
                        y3="-0.15294393"
                        z3="0.69104221"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.37037095"
                        y3="-0.23331058"
                        z3="-1.06847455"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.18343703"
                        y3="1.18975451"
                        z3="-0.36957705"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.86059595"
                        y3="2.36247072"
                        z3="-1.4613724"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,10,7,6,15,12,13,9,11,8,5,4,3,1,2/rA:38OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s3s6;;s7s9;s8;s1s9;s2s11;s9;s4s11;s14;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s4;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183311</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Oct-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H22O4)]</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="0.46719"
                        y3="0.04648"
                        z3="1.0489"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.33473"
                        y3="-0.11418"
                        z3="-1.23046"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.11965"
                        y3="0.03353"
                        z3="1.91227"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.39075"
                        y3="1.52818"
                        z3="-1.42552"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.09083"
                        y3="-0.88041"
                        z3="-0.05879"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.05547"
                        y3="-1.73405"
                        z3="0.52186"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.31435"
                        y3="-1.69493"
                        z3="-0.50773"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.32437"
                        y3="-0.89169"
                        z3="0.78335"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.86378"
                        y3="0.1547"
                        z3="0.33736"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.52465"
                        y3="-0.79245"
                        z3="-0.84092"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7339"
                        y3="-0.12784"
                        z3="-0.50822"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.59742"
                        y3="0.94621"
                        z3="0.71597"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.54662"
                        y3="0.71234"
                        z3="-1.01018"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.02084"
                        y3="1.13509"
                        z3="0.01584"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.98104"
                        y3="0.74119"
                        z3="-0.24433"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.38621"
                        y3="0.44424"
                        z3="-0.19607"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.71591"
                        y3="-2.19781"
                        z3="1.46509"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.28035"
                        y3="-2.54019"
                        z3="-0.20069"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.02726"
                        y3="-2.29886"
                        z3="-1.38752"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.57428"
                        y3="-2.39094"
                        z3="0.31265"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.15561"
                        y3="-1.54985"
                        z3="1.09733"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.15382"
                        y3="-0.46127"
                        z3="1.21544"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.39429"
                        y3="-1.42786"
                        z3="-1.08955"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.2904"
                        y3="-0.18474"
                        z3="-1.73654"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.98008"
                        y3="-0.87724"
                        z3="-1.28757"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.74763"
                        y3="1.54677"
                        z3="1.62925"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.29948"
                        y3="1.61219"
                        z3="-0.1198"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.7522"
                        y3="1.14871"
                        z3="-2.00042"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.31884"
                        y3="1.52273"
                        z3="-0.28524"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.11445"
                        y3="1.86623"
                        z3="0.84553"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.75816"
                        y3="1.72107"
                        z3="-0.88921"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.80314"
                        y3="1.38556"
                        z3="0.63913"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.84626"
                        y3="0.09015"
                        z3="-0.02992"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.15082"
                        y3="0.28937"
                        z3="1.89752"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.66972"
                        y3="-0.15294"
                        z3="0.69104"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.37037"
                        y3="-0.23331"
                        z3="-1.06848"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.18344"
                        y3="1.18976"
                        z3="-0.36958"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.8606"
                        y3="2.36247"
                        z3="-1.46137"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
               </bondArray>
               <formula concise="C 12 H 22 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</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/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,10,7,6,15,12,13,9,11,8,5,4,3,1,2/rA:38OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s3s6;;s7s9;s8;s1s9;s2s11;s9;s4s11;s14;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s4;/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-7115.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=000183311-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000183311</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000632 0.000146 0.112059 0.027987</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.185331e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1249.0520399707</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="0.467185"
                                 y3="0.046479"
                                 z3="1.048898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.334728"
                                 y3="-0.114179"
                                 z3="-1.230463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.11965"
                                 y3="0.033529"
                                 z3="1.912267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.390754"
                                 y3="1.528176"
                                 z3="-1.425518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.090829"
                                 y3="-0.880414"
                                 z3="-0.058788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.055472"
                                 y3="-1.734052"
                                 z3="0.52186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.314349"
                                 y3="-1.694934"
                                 z3="-0.507733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.324372"
                                 y3="-0.891691"
                                 z3="0.783351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.863781"
                                 y3="0.154704"
                                 z3="0.337358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.524652"
                                 y3="-0.792446"
                                 z3="-0.840919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.733897"
                                 y3="-0.127844"
                                 z3="-0.508224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.597418"
                                 y3="0.946206"
                                 z3="0.715973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.546623"
                                 y3="0.712344"
                                 z3="-1.010178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.020837"
                                 y3="1.135094"
                                 z3="0.015839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.981038"
                                 y3="0.741185"
                                 z3="-0.244333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.386211"
                                 y3="0.444244"
                                 z3="-0.196066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.715905"
                                 y3="-2.197808"
                                 z3="1.465086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.280353"
                                 y3="-2.540185"
                                 z3="-0.200694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.027256"
                                 y3="-2.298863"
                                 z3="-1.387521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.574276"
                                 y3="-2.390937"
                                 z3="0.31265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.155607"
                                 y3="-1.549854"
                                 z3="1.097331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.153824"
                                 y3="-0.461269"
                                 z3="1.215437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.394291"
                                 y3="-1.427859"
                                 z3="-1.089551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.290395"
                                 y3="-0.184744"
                                 z3="-1.736538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.980084"
                                 y3="-0.877238"
                                 z3="-1.287574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.747627"
                                 y3="1.546773"
                                 z3="1.629254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.299475"
                                 y3="1.612191"
                                 z3="-0.119804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.7522"
                                 y3="1.148712"
                                 z3="-2.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.318844"
                                 y3="1.522727"
                                 z3="-0.285243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.114446"
                                 y3="1.866233"
                                 z3="0.845528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.758156"
                                 y3="1.721067"
                                 z3="-0.889211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.803135"
                                 y3="1.385564"
                                 z3="0.639125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.846261"
                                 y3="0.090147"
                                 z3="-0.029923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.150819"
                                 y3="0.289371"
                                 z3="1.897519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.669717"
                                 y3="-0.152944"
                                 z3="0.691042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.370371"
                                 y3="-0.233311"
                                 z3="-1.068475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.183437"
                                 y3="1.189755"
                                 z3="-0.369577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.860596"
                                 y3="2.362471"
                                 z3="-1.461372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,10,7,6,15,12,13,9,11,8,5,4,3,1,2/rA:38OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s3s6;;s7s9;s8;s1s9;s2s11;s9;s4s11;s14;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.421644 0.000000 2.727139 3.617253 0.000000 5.649578 4.380265 4.304961 0.000000 1.492562 1.463228 3.099446 5.268192 0.000000 2.401363 2.492809 2.487981 5.055543 1.542678 0.000000 2.484614 2.395951 4.542723 6.616568 1.536879 2.584114 0.000000 2.956936 2.935755 1.473905 3.873602 2.557835 1.545334 3.943652 0.000000 2.502334 3.572229 5.227773 7.590944 2.986246 4.354536 2.556576 5.311382 0.000000 2.916912 2.964430 5.461850 7.317779 2.557921 3.944753 1.546069 5.114796 1.549335 0.000000 3.563979 2.505559 2.502422 2.515752 2.957606 2.541277 4.340975 1.555422 5.668231 5.310812 0.000000 1.482489 2.940445 4.010074 6.386147 2.491306 3.776147 2.924586 4.331610 1.540617 2.511292 4.627368 0.000000 2.956111 1.483359 3.054478 2.987837 2.474524 2.928007 3.772612 2.528748 4.645264 4.343768 1.538666 3.594340 0.000000 3.857556 4.699457 6.520388 8.543236 4.417330 5.852945 3.950729 6.705118 1.550264 2.586120 6.891740 2.529590 5.676974 0.000000 4.684202 3.872942 2.935382 1.477302 4.386811 3.908041 5.834825 2.543022 6.894481 6.710584 1.542793 5.664220 2.552200 8.015788 0.000000 5.089692 5.840459 7.807157 9.913400 5.460278 6.837812 4.610128 7.886512 2.594422 3.183356 8.146219 3.929215 6.985617 1.544805 9.372079 0.000000 2.570941 3.428234 2.673824 5.978550 2.169917 1.104559 2.875209 2.181254 4.429473 4.218283 3.500142 3.974602 3.909733 5.970367 4.713904 6.853881 0.000000 3.362469 2.800024 3.434098 5.265582 2.157572 1.105670 2.746125 2.185372 4.972502 4.235864 2.833153 4.612675 3.362307 6.454237 4.250058 7.304103 1.791828 0.000000 3.427892 2.579246 5.121686 6.633438 2.157412 2.881406 1.105070 4.233938 3.516820 2.193231 4.430887 3.908995 3.979272 4.766866 5.969236 5.286274 3.344576 2.606119 0.000000 2.776456 3.348003 4.699138 7.345901 2.149479 2.718610 1.106802 4.203422 2.853721 2.188403 4.935157 3.361507 4.595676 4.301936 6.401713 4.777854 2.571057 2.904256 1.788376 0.000000 3.959198 3.929013 2.060201 4.167088 3.510571 2.185329 4.751609 1.105764 6.302072 6.049448 2.185808 5.382100 3.485393 7.738212 2.780334 8.866338 2.550928 2.486403 4.922585 4.867745 0.000000 2.739265 4.274680 5.342277 8.237305 3.343841 4.451876 2.806227 5.512041 1.111112 2.175807 6.143894 2.157047 5.331504 2.176952 7.381265 2.792104 4.248846 5.097965 3.830722 2.652096 6.403740 0.000000 3.913386 3.956159 6.445938 8.334143 3.503574 4.742446 2.176235 6.041386 2.195909 1.105369 6.291476 3.482076 5.385109 2.860625 7.733991 2.875905 4.900276 4.886679 2.539742 2.491213 6.906410 2.510994 0.000000 3.337096 2.674390 5.727994 6.904244 2.852524 4.323834 2.177912 5.305251 2.178312 1.107389 5.172572 2.788203 4.006878 2.794142 6.512672 3.514649 4.831218 4.545015 2.487334 3.095042 6.289140 3.088063 1.783960 0.000000 4.265679 2.753803 3.436397 2.791959 3.307632 2.777105 4.440601 2.172302 6.152728 5.523478 1.108867 5.319086 2.158363 7.400085 2.170151 8.540058 3.800993 2.614534 4.253208 5.059071 2.484148 6.637991 6.401176 5.334704 0.000000 2.056022 3.908062 4.162431 6.856508 3.389056 4.455053 3.906803 4.821082 2.202873 3.489623 5.239963 1.103325 4.302901 2.817813 6.080864 4.217423 4.485290 5.405608 4.940524 4.155605 5.823551 2.486135 4.353371 3.823781 6.060938 0.000000 2.123682 2.623840 4.279241 5.838720 2.770853 4.141841 3.329833 4.496374 2.186394 2.793447 4.409839 1.109427 3.114926 2.766194 5.353315 4.251038 4.592355 4.889201 4.120383 4.035786 5.597115 3.085566 3.817141 2.612418 5.086803 1.806744 0.000000 3.929239 2.048646 4.085065 2.726989 3.359172 3.893282 4.440513 3.498570 5.268826 4.837768 2.195442 4.317375 1.101478 6.115017 2.866641 7.396545 4.927760 4.131538 4.470659 5.380041 4.341412 6.082995 5.827072 4.265010 2.473928 5.057841 3.614449 0.000000 2.673788 2.131053 2.772734 3.276719 2.795272 3.365619 4.163718 2.825313 4.444488 4.521202 2.185516 3.136781 1.110916 5.362192 2.774844 6.791822 4.155667 4.063974 4.617765 4.903507 3.837442 5.117914 5.618408 4.248332 3.086133 3.615124 2.625065 1.808179 0.000000 4.081100 5.294046 6.584883 8.809674 4.954932 6.308317 4.727977 7.004883 2.179847 3.527056 7.260082 2.683033 6.068180 1.109825 8.245629 2.173559 6.342915 7.043788 5.644934 4.985972 8.036587 2.544974 3.887698 3.768386 7.899944 2.513586 2.986715 6.559861 5.560331 0.000000 4.170252 4.498475 6.726416 8.168817 4.572373 6.090976 4.217438 6.827966 2.181255 2.800288 6.760945 2.801038 5.401188 1.109721 7.827590 2.182038 6.396680 6.634674 4.885280 4.808573 7.902240 3.091497 3.176204 2.550373 7.232825 3.227270 2.578556 5.650345 5.116644 1.776889 0.000000 4.494073 4.215974 2.506593 2.151368 4.559023 4.158775 6.082219 2.719087 6.786299 6.853842 2.179469 5.418940 2.874939 7.852755 1.107868 9.275112 4.801433 4.741438 6.404293 6.579141 3.040711 7.220956 7.918751 6.726124 3.083805 5.640683 5.163716 3.351063 2.654237 7.934843 7.721496 0.000000 5.422036 4.673005 3.348091 2.055018 5.031668 4.242906 6.431791 2.825835 7.719055 7.467733 2.176781 6.542950 3.497948 8.928574 1.103827 10.239945 4.952740 4.434356 6.484493 6.891765 2.611248 8.115192 8.445937 7.343021 2.449518 6.953703 6.332043 3.817935 3.815776 9.176882 8.799674 1.792719 0.000000 1.843120 3.257780 1.002151 4.803581 2.595616 2.448626 3.974891 2.003373 4.309205 4.709401 2.909949 3.062726 2.964839 5.567943 3.577961 6.865846 2.561681 3.525006 4.715342 4.137874 2.835882 4.422516 5.703463 5.027237 3.853830 3.170807 3.438515 4.036588 2.512737 5.596087 5.823543 3.133684 4.172651 0.000000 5.218637 6.304526 7.886723 10.417249 5.675865 6.910622 4.773261 8.028682 2.844823 3.556304 8.488792 4.218100 7.464478 2.198578 9.737118 1.106332 6.749576 7.402539 5.520674 4.682353 8.944427 2.588392 3.158082 4.161006 8.902729 4.376308 4.782488 8.001445 7.252654 2.553392 3.108566 9.597116 10.543466 6.940529 0.000000 5.348157 5.708641 8.065757 9.925214 5.414035 6.787698 4.347653 7.941775 2.899985 2.909043 8.124295 4.337129 6.981581 2.206697 9.438098 1.104730 6.879021 7.092732 4.819849 4.579650 8.894735 3.190815 2.309173 3.151971 8.378111 4.854968 4.569250 7.315020 6.960080 3.106258 2.539875 9.470473 10.274375 7.183052 1.786608 0.000000 5.999557 6.702824 8.688206 10.632171 6.442209 7.857806 5.661143 8.834278 3.548409 4.187839 9.015217 4.719036 7.771237 2.197356 10.175139 1.105198 7.902056 8.345606 6.308159 5.876321 9.842511 3.796934 3.892249 4.348978 9.438501 4.878442 4.908556 8.101584 7.510140 2.492955 2.536592 10.039295 11.089578 7.729277 1.786522 1.781755 0.000000 5.513163 4.314958 4.453797 0.989142 5.300689 5.346347 6.644699 4.241266 7.302528 7.149116 2.894756 6.044548 2.877667 8.112065 2.030827 9.528066 6.264933 5.681813 6.754597 7.435044 4.727606 8.021278 8.193793 6.663236 3.361729 6.455192 5.384149 2.491810 2.923859 8.316810 7.667082 2.317269 2.860776 4.787774 10.088958 9.597041 10.171031 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H22O4</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="-0.489012"
                                 y3="0.485305"
                                 z3="0.967935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.367309"
                                 y3="-0.46961"
                                 z3="-1.086137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.073666"
                                 y3="1.007989"
                                 z3="1.740445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.465089"
                                 y3="-1.858519"
                                 z3="-0.403599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.106483"
                                 y3="0.759219"
                                 z3="-0.448534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.003755"
                                 y3="1.825904"
                                 z3="-0.351529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.337135"
                                 y3="1.205934"
                                 z3="-1.25348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.285254"
                                 y3="1.264255"
                                 z3="0.304495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.863206"
                                 y3="-0.039187"
                                 z3="0.376507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.516546"
                                 y3="0.216369"
                                 z3="-1.111765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.746058"
                                 y3="-0.022028"
                                 z3="-0.438792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.588475"
                                 y3="-0.499049"
                                 z3="1.109371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.592523"
                                 y3="-1.039665"
                                 z3="-0.474381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.987842"
                                 y3="-1.088998"
                                 z3="0.567317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.006386"
                                 y3="-0.606424"
                                 z3="0.232224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.363415"
                                 y3="-0.637985"
                                 z3="0.028047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.629012"
                                 y3="2.682071"
                                 z3="0.237196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.227861"
                                 y3="2.179192"
                                 z3="-1.374988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.041972"
                                 y3="1.308036"
                                 z3="-2.313496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.634669"
                                 y3="2.206363"
                                 z3="-0.885207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.092162"
                                 y3="2.019131"
                                 z3="0.262377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.190413"
                                 y3="0.919001"
                                 z3="0.834088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.394418"
                                 y3="0.617683"
                                 z3="-1.650399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.244836"
                                 y3="-0.745122"
                                 z3="-1.589279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.994276"
                                 y3="0.254668"
                                 z3="-1.483499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.747782"
                                 y3="-0.577164"
                                 z3="2.198337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.253269"
                                 y3="-1.479666"
                                 z3="0.713321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.833916"
                                 y3="-1.899624"
                                 z3="-1.118937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.36556"
                                 y3="-1.395575"
                                 z3="0.553214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.08531"
                                 y3="-1.319937"
                                 z3="1.648463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.688002"
                                 y3="-2.035275"
                                 z3="0.071196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.821218"
                                 y3="-0.738254"
                                 z3="1.316524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.849998"
                                 y3="0.0944"
                                 z3="0.107334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.111925"
                                 y3="0.745729"
                                 z3="1.843304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.683873"
                                 y3="0.308524"
                                 z3="0.502808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.341287"
                                 y3="-0.477284"
                                 z3="-1.064708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.137868"
                                 y3="-1.398594"
                                 z3="0.23579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.956111"
                                 y3="-2.61969"
                                 z3="-0.029485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,10,7,6,15,12,13,9,11,8,5,4,3,1,2/rA:38OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s3s6;;s7s9;s8;s1s9;s2s11;s9;s4s11;s14;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1651648 0.2563811 0.2474506</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= 9870 NPrTT= 49230 LenC2= 9021 LenP2D= 29542.</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= 204 RedAO= T EigKep= 1.71D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 198 198 198 198 198 MxSgAt= 38 MxSgA2= 38.</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">-770.045911946473</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.129945334088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084033387614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.361977991602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.232032657515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.373169038101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011191046498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378296199776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005127161675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378480393347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184193571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378503929760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023536413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378506085792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002156032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378508296967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002211175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378508800816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000503849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378508769855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378508821410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378508822802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378508822998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.378508822990</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">-770.378508823010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-770.378508823</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.665975690791e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.298002288737e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.511974170864e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=223078231.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146266 IEndB=      146266 NGot=   939524096 MDV=   720753326</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753326 LenY=   720711269</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=  20910 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523508 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=222943041.</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= 20910 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 1.21D+02 1.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 1.40D+01 4.11D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 2.84D-02 1.24D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 5.90D-06 1.56D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 3.29D-10 1.57D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 2.26D-14 1.46D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 512 with 117 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 138.00 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">168.516 2.114 126.622 -1.654 -3.830 118.859</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">219.270 1.054 211.498 -5.382 0.184 212.982</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">PT2628.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-15T20:53:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.77894 -18.77085 -18.75404 -18.73379 -10.00680 -9.94885 -9.94595 -9.94272 -9.93479 -9.90734 -9.90353 -9.90208 -9.90094 -9.90077 -9.89709 -9.88862 -0.97235 -0.91874 -0.91339 -0.90540 -0.74536 -0.72737 -0.72381 -0.68039 -0.65001 -0.61746 -0.58628 -0.58559 -0.55857 -0.53181 -0.51251 -0.49506 -0.45882 -0.45534 -0.44308 -0.42746 -0.41756 -0.41127 -0.40274 -0.39724 -0.38755 -0.38245 -0.37304 -0.36866 -0.35735 -0.34689 -0.34026 -0.33459 -0.33267 -0.31864 -0.31442 -0.31103 -0.30301 -0.29568 -0.28672 -0.27863 -0.27314 -0.26401 -0.24496 -0.22676 -0.22325 -0.21203 -0.19984</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">0.02617 0.04104 0.06232 0.07761 0.08291 0.08740 0.09371 0.09985 0.10870 0.11848 0.12213 0.12786 0.13126 0.13600 0.13646 0.13915 0.14281 0.14644 0.14984 0.15326 0.16116 0.16411 0.16607 0.17609 0.18351 0.18832 0.19481 0.19951 0.20329 0.20883 0.21180 0.21583 0.21758 0.22922 0.23250 0.24083 0.24880 0.25305 0.26247 0.27010 0.28300 0.29676 0.30670 0.31253 0.31613 0.32471 0.33330 0.34045 0.34707 0.35570 0.36119 0.37142 0.38295 0.38648 0.39801 0.40708 0.41717 0.42528 0.42980 0.44131 0.44544 0.45343 0.47111 0.48146 0.48631 0.51095 0.52540 0.53403 0.55695 0.56462 0.57096 0.60972 0.65122 0.67176 0.68360 0.70318 0.71239 0.76114 0.81097 0.82210 0.83678 0.85516 0.86257 0.87143 0.88600 0.90417 0.91559 0.92690 0.94483 0.95898 0.97175 0.98042 0.98781 1.00125 1.01848 1.02405 1.05058 1.05570 1.07124 1.08272 1.08607 1.09558 1.11072 1.12844 1.13631 1.15579 1.16100 1.17312 1.18055 1.19379 1.19940 1.20443 1.23092 1.23498 1.30344 1.33716 1.34565 1.43048 1.45542 1.47575 1.50530 1.65635 1.70226 1.78459 1.89987 22.42127 22.48173 22.54167 22.58695 22.59618 22.60059 22.61329 22.65736 22.67008 22.67357 22.68207 22.69396 41.49170 41.52546 41.57798 41.61667</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.342864 -0.274494 -0.472180 -0.445627 0.426437 -0.553096 -0.498368 -0.150732 0.022157 -0.478178 -0.025946 -0.368992 -0.406856 -0.398506 -0.418609 -0.705692 0.245116 0.219252 0.223049 0.211877 0.232122 0.208879 0.224480 0.224644 0.233743 0.217437 0.203480 0.234911 0.200573 0.196742 0.200754 0.234801 0.218757 0.370939 0.211609 0.222386 0.218436 0.337558</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.342864 -0.274494 -0.101241 -0.108069 0.426437 -0.088728 -0.063442 0.081390 0.231036 -0.029054 0.207797 0.051925 0.028628 -0.001010 0.034949 -0.053261</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">-1.53847830e+00 -5.78074849e-02 -1.71485457e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.68516306e+02 2.11418076e+00 1.26622096e+02 -1.65387343e+00 -3.83025723e+00 1.18858836e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.0420 0.0003 0.0005 0.0006 7.5309 15.2875 38.7896 49.7714 82.4476</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">37.8574 49.7109 82.4247 92.2257 128.5098 138.3218 169.5792 177.6229 198.8069 232.5668 243.9108 255.2063 264.3259 272.6190 290.5457 340.6415 354.7361 410.1380 417.9423 426.5707 459.8804 472.6236 504.1204 552.5474 571.5137 607.3737 614.4146 674.8300 719.2209 732.3424 758.3749 818.0126 829.0061 856.4115 881.9362 894.7973 919.6637 952.1077 959.6759 964.6716 973.6493 980.4886 1004.0359 1017.4681 1027.1042 1049.7949 1058.3173 1068.3396 1078.3878 1104.2480 1123.9310 1139.9211 1154.8892 1164.7385 1176.9176 1189.3132 1207.3605 1230.8640 1238.6938 1253.2563 1262.1778 1274.9151 1283.6904 1301.2176 1313.6359 1320.3124 1323.3061 1332.1156 1337.7629 1343.0673 1355.8091 1359.6664 1364.8700 1368.5483 1384.2112 1391.0543 1426.2388 1433.4661 1450.4144 1452.2974 1467.3508 1468.9486 1470.8700 1472.9500 1479.5990 1487.2609 2959.0233 2962.0352 2962.4066 2978.6710 2978.9154 2991.6310 2992.2463 2998.9625 2999.7424 3007.0812 3012.5627 3023.6800 3052.0385 3064.5866 3072.0468 3073.0445 3073.8686 3075.3436 3078.9884 3086.5361 3350.3510 3579.7533</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">3.5680 3.6570 2.4690 2.6203 4.5914 3.6612 2.6443 3.5269 2.0279 2.1492 1.8033 2.8438 1.3675 2.6066 3.4829 3.0978 2.7037 2.9725 2.2167 2.2585 3.3354 4.1161 3.6475 3.3111 3.6424 2.9734 1.1436 4.3876 3.4369 3.1296 1.3841 2.0191 2.2902 2.4503 1.8206 1.7157 1.9179 4.2945 3.8941 1.8641 3.4026 2.2045 2.1671 1.7955 2.4658 2.3995 2.0029 2.0054 2.1414 2.0187 2.4182 1.9861 2.2019 2.5784 1.3933 1.4014 1.3291 1.3475 1.2910 1.4231 1.2592 1.2112 1.2389 1.4504 1.3798 1.2891 1.2702 1.2303 1.4255 1.3808 1.4948 1.6664 1.3036 1.4856 1.3457 1.2080 1.1879 1.0977 1.0856 1.0852 1.0807 1.0780 1.0769 1.0802 1.0534 1.0564 1.0666 1.0704 1.0694 1.0652 1.0365 1.0693 1.0600 1.0623 1.0730 1.0656 1.1000 1.0819 1.1001 1.1028 1.1009 1.1040 1.1006 1.1019 1.0996 1.0967 1.0665 1.0668</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0030 0.0053 0.0099 0.0131 0.0447 0.0413 0.0448 0.0656 0.0472 0.0685 0.0632 0.1091 0.0563 0.1141 0.1732 0.2118 0.2005 0.2946 0.2281 0.2421 0.4156 0.5417 0.5462 0.5956 0.7010 0.6463 0.2544 1.1772 1.0475 0.9889 0.4690 0.7960 0.9273 1.0589 0.8343 0.8094 0.9557 2.2937 2.1130 1.0221 1.9005 1.2487 1.2871 1.0952 1.5326 1.5581 1.3217 1.3486 1.4672 1.4503 1.7998 1.5206 1.7303 2.0609 1.1371 1.1679 1.1415 1.2028 1.1671 1.3169 1.1819 1.1599 1.2028 1.4469 1.4029 1.3240 1.3105 1.2863 1.5030 1.4674 1.6189 1.8150 1.4308 1.6394 1.5192 1.3772 1.4236 1.3290 1.3455 1.3485 1.3710 1.3705 1.3727 1.3808 1.3587 1.3767 5.5025 5.5334 5.5293 5.5683 5.4194 5.6385 5.5920 5.6291 5.6887 5.6772 5.8821 5.8279 6.0378 6.1023 6.1213 6.1427 6.1268 6.1400 6.1421 6.1558 7.0533 8.0543</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.2461 0.3719 3.9758 6.6943 1.8985 2.0541 5.4104 0.7390 0.7095 9.0274 15.1540 29.3059 136.9628 7.0775 9.1889 2.4681 3.2365 1.1312 3.3821 2.4222 1.8996 9.3028 6.5197 4.6628 0.8352 5.4019 95.5376 7.3708 7.3245 44.7948 0.1161 4.4227 27.8686 5.3252 26.3831 19.4524 25.3814 48.2032 104.4793 13.7291 81.5238 28.4562 33.0535 2.1408 39.9770 33.7755 71.4118 26.4847 11.4504 7.3388 35.4245 19.8182 14.4786 22.5762 2.6746 5.2304 4.1908 16.6234 1.0147 2.9356 5.8653 3.1563 0.3552 18.2057 0.1901 12.1009 3.9010 4.9729 0.1351 4.9602 2.2531 31.7058 9.8494 1.2228 3.9045 11.9571 72.8710 11.7279 14.5533 2.1502 7.7795 5.2595 3.5971 7.8296 8.0352 14.6815 16.2094 28.7681 15.3834 67.8014 28.1489 4.7784 42.9908 12.3077 36.2697 19.1187 27.1768 71.0574 31.6433 14.9082 16.0476 17.5958 57.4606 55.7966 60.2387 20.3741 229.6236 9.2476</array>
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               <property>
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                  <atom elementType="C"
                        id="a7"
                        x3="1.314349"
                        y3="-1.694934"
                        z3="-0.507733"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.324372"
                        y3="-0.891691"
                        z3="0.783351"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.863781"
                        y3="0.154704"
                        z3="0.337358"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.524652"
                        y3="-0.792446"
                        z3="-0.840919"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.733897"
                        y3="-0.127844"
                        z3="-0.508224"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.597418"
                        y3="0.946206"
                        z3="0.715973"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.546623"
                        y3="0.712344"
                        z3="-1.010178"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.020837"
                        y3="1.135094"
                        z3="0.015839"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.981038"
                        y3="0.741185"
                        z3="-0.244333"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.386211"
                        y3="0.444244"
                        z3="-0.196066"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.715905"
                        y3="-2.197808"
                        z3="1.465086"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.280353"
                        y3="-2.540185"
                        z3="-0.200694"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.027256"
                        y3="-2.298863"
                        z3="-1.387521"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.574276"
                        y3="-2.390937"
                        z3="0.31265"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.155607"
                        y3="-1.549854"
                        z3="1.097331"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.153824"
                        y3="-0.461269"
                        z3="1.215437"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.394291"
                        y3="-1.427859"
                        z3="-1.089551"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.290395"
                        y3="-0.184744"
                        z3="-1.736538"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.980084"
                        y3="-0.877238"
                        z3="-1.287574"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.747627"
                        y3="1.546773"
                        z3="1.629254"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.299475"
                        y3="1.612191"
                        z3="-0.119804"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.7522"
                        y3="1.148712"
                        z3="-2.000418"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.318844"
                        y3="1.522727"
                        z3="-0.285243"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.114446"
                        y3="1.866233"
                        z3="0.845528"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.758156"
                        y3="1.721067"
                        z3="-0.889211"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.803135"
                        y3="1.385564"
                        z3="0.639125"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.846261"
                        y3="0.090147"
                        z3="-0.029923"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.150819"
                        y3="0.289371"
                        z3="1.897519"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.669717"
                        y3="-0.152944"
                        z3="0.691042"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.370371"
                        y3="-0.233311"
                        z3="-1.068475"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.183437"
                        y3="1.189755"
                        z3="-0.369577"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.860596"
                        y3="2.362471"
                        z3="-1.461372"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,10,7,6,15,12,13,9,11,8,5,4,3,1,2/rA:38OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s3s6;;s7s9;s8;s1s9;s2s11;s9;s4s11;s14;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
