<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232472</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Dec-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="-2.16057"
                        y3="-1.36014"
                        z3="1.57243"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.1812"
                        y3="-0.03995"
                        z3="0.24606"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.21928"
                        y3="0.5357"
                        z3="0.53288"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.32793"
                        y3="-0.11761"
                        z3="-0.31341"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.69014"
                        y3="0.3913"
                        z3="-1.14506"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.17522"
                        y3="0.41435"
                        z3="1.33579"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.09312"
                        y3="-0.1666"
                        z3="-1.4188"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.58139"
                        y3="-0.13905"
                        z3="1.06687"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5907"
                        y3="0.78019"
                        z3="-0.43319"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.08388"
                        y3="0.26276"
                        z3="-0.32716"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.63763"
                        y3="-1.53259"
                        z3="0.23524"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.34088"
                        y3="1.91705"
                        z3="-1.43596"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.06223"
                        y3="1.34251"
                        z3="0.91041"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.63092"
                        y3="-2.31836"
                        z3="-0.61864"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.1242"
                        y3="-1.15618"
                        z3="0.27172"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.2166"
                        y3="1.62891"
                        z3="0.36352"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.46896"
                        y3="0.40173"
                        z3="1.60671"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.93358"
                        y3="-0.26817"
                        z3="-1.35314"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.70644"
                        y3="1.49529"
                        z3="-1.21237"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.98603"
                        y3="0.04901"
                        z3="-1.92605"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.82421"
                        y3="0.08031"
                        z3="2.32949"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.2089"
                        y3="1.51903"
                        z3="1.37756"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.44893"
                        y3="0.17815"
                        z3="-2.40714"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.05401"
                        y3="-1.27108"
                        z3="-1.47451"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.57309"
                        y3="-1.24203"
                        z3="1.15765"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.28243"
                        y3="0.22664"
                        z3="1.83975"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.41667"
                        y3="0.14055"
                        z3="-0.84056"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.07474"
                        y3="-0.18886"
                        z3="-0.5166"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.2316"
                        y3="1.35887"
                        z3="-0.36828"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.68514"
                        y3="-2.10687"
                        z3="0.34616"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.50185"
                        y3="2.55014"
                        z3="-1.12614"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.11367"
                        y3="1.53425"
                        z3="-2.43521"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.22022"
                        y3="2.56415"
                        z3="-1.52226"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.38411"
                        y3="2.10626"
                        z3="1.30163"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.11368"
                        y3="0.5393"
                        z3="1.6636"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.05539"
                        y3="1.79195"
                        z3="0.82883"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.60987"
                        y3="-1.8188"
                        z3="-0.64401"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.78939"
                        y3="-3.33042"
                        z3="-0.23386"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.28664"
                        y3="-2.4127"
                        z3="-1.65422"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.52932"
                        y3="-2.19526"
                        z3="1.90705"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
               </bondArray>
               <formula concise="C13H26O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.13849999999996</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/C13H26O/c1-10(2)13(11(3)14)9-12-7-5-4-6-8-12/h10-14H,4-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,10,7,8,5,6,3,9,11,2,4,1/E:(1,2)(5,6)(7,8)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s6;s4;s7s8;s1s4;s9;s9;s11;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/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-29356.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=000232472.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">000232472</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">11 40 3 5 6 15 4 16 17 9 11 18 7 19 20 8 21 22 10 23 24 10 25 26 12 13 27 28 29 14 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4461 0.9723 1.5411 1.5428 1.5434 1.118 1.5402 1.1062 1.1106 1.554 1.5489 1.1221 1.5344 1.1062 1.1058 1.5349 1.1055 1.106 1.5355 1.1056 1.1066 1.5353 1.1067 1.1057 1.5364 1.531 1.1213 1.1053 1.1068 1.5275 1.1177 1.0958 1.0939 1.0952 1.0937 1.1023 1.0932 1.0993 1.0943 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">11 3 3 3 5 5 6 2 2 2 4 4 16 3 3 3 9 9 11 2 2 2 7 7 19 2 2 2 8 8 21 5 5 5 10 10 23 6 6 6 10 10 25 4 4 4 12 12 13 7 7 7 8 8 28 1 1 1 4 4 14 9 9 9 31 31 32 9 9 9 34 34 35 11 11 11 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">40 5 6 15 6 15 15 4 16 17 16 17 17 9 11 18 11 18 18 7 19 20 19 20 20 8 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 12 13 27 13 27 27 8 28 29 28 29 29 4 14 30 14 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">110.6671 111.296 110.1162 108.8051 109.9936 108.4576 108.091 113.168 109.7819 109.8284 109.6818 108.5597 105.5321 112.4707 109.6818 108.2443 113.1166 106.9571 106.0155 111.152 109.7978 109.892 109.7879 110.0986 105.9821 111.1128 109.9507 109.8948 109.8413 109.806 106.1124 111.1906 109.899 109.8506 109.9199 109.7364 106.1174 111.3807 109.7601 109.8248 109.7399 109.9132 106.0834 110.223 113.2552 107.2777 110.5551 107.7444 107.5472 111.1709 110.0196 109.6721 110.0049 109.6699 106.179 106.9114 110.0661 106.1206 113.7007 109.5192 110.201 111.5601 111.7797 110.9828 107.5424 107.1991 107.5507 112.3 110.2673 111.4283 107.0594 107.6315 107.948 110.99 111.9246 111.6182 107.4229 107.2896 107.3557</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">40 40 40 5 5 5 6 6 6 15 15 15 3 3 3 6 6 6 15 15 15 3 3 3 5 5 5 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 11 11 11 18 18 18 3 3 3 9 9 9 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 4 13 13 13 27 27 27 4 4 4 12 12 12 27 27 27 1 1 1 4 4 4 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">11 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">4 14 30 4 16 17 4 16 17 4 16 17 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 11 18 9 11 18 9 11 18 12 13 27 12 13 27 12 13 27 1 14 30 1 14 30 1 14 30 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">169.3323 45.3914 -73.8345 70.756 -52.1477 -167.7546 -166.9958 70.1004 -45.5065 -48.6968 -171.6005 72.7926 179.1677 57.4942 -58.7025 56.8487 -64.8248 178.9785 -61.1729 177.1536 60.9569 -179.6146 58.5668 -57.8786 -56.6001 -178.4186 65.1359 61.6479 -60.1707 -176.6161 -158.3316 74.8579 -40.3837 -35.3725 -162.1829 82.5755 79.4679 -47.3426 -162.5841 76.3651 -48.077 -166.5878 -158.6857 76.8723 -41.6385 -42.3404 -166.7825 74.7067 63.8982 -174.4258 -50.6644 -62.5471 59.1289 -177.1097 -179.4483 -57.7724 65.9891 -56.4584 -178.3929 65.2116 65.2209 -56.7137 -173.1091 -178.4682 59.5973 -56.7982 56.0937 -65.6453 178.0962 177.976 56.2371 -60.0215 -65.6941 172.5669 56.3084 55.1675 177.2788 -66.2851 177.0899 -60.7988 55.6372 -66.569 55.5423 171.9784 -55.051 -177.1709 66.403 66.6997 -55.4202 -171.8463 -177.0023 60.8779 -55.5483 -59.9338 60.5221 -179.4097 66.0469 -173.4972 -53.429 -176.6907 -56.2348 63.8335 70.9267 -48.3777 -168.2327 -53.3347 -172.6392 67.5058 -170.7186 69.977 -49.878 56.9894 -63.0191 176.6232 -62.9161 177.0755 56.7177 173.6935 53.685 -66.6727</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">240</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 9316 NPrTT= 45522 LenC2= 8755 LenP2D= 28739.</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= 192 RedAO= T EigKep= 1.40D-03 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 240</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="114">0.00086 0.00197 0.00268 0.00294 0.00325 0.00373 0.00459 0.00482 0.00568 0.00670 0.00778 0.01791 0.01873 0.03219 0.03303 0.03575 0.03610 0.03636 0.03818 0.04092 0.04385 0.04536 0.04614 0.04758 0.04782 0.04814 0.04887 0.04944 0.05078 0.05360 0.05385 0.05454 0.05464 0.05481 0.05512 0.05544 0.05576 0.05643 0.05925 0.06030 0.06446 0.07786 0.08030 0.08066 0.08128 0.08243 0.08250 0.08395 0.08588 0.08700 0.12028 0.12118 0.12399 0.14128 0.14885 0.15454 0.15901 0.15986 0.15992 0.16002 0.16009 0.16022 0.16055 0.16091 0.16474 0.16948 0.17308 0.17548 0.18416 0.18967 0.19502 0.20833 0.22103 0.24599 0.27068 0.27530 0.27734 0.28184 0.28398 0.28674 0.28734 0.28872 0.29165 0.29494 0.29825 0.30743 0.30932 0.31534 0.31796 0.32016 0.32544 0.32695 0.32865 0.32946 0.32958 0.32982 0.33024 0.33061 0.33067 0.33077 0.33104 0.33209 0.33328 0.33619 0.33919 0.34210 0.34239 0.34261 0.34340 0.34407 0.34432 0.35445 0.37439 0.52092</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.97425307D-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">0.00088227 0.00000044</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000028 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="239">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="239">2.80591 1.87210 2.93431 2.93220 2.93136 2.10576 2.94387 2.09515 2.09238 2.96254 2.93589 2.10324 2.92444 2.10020 2.09378 2.92573 2.09451 2.09999 2.92375 2.09340 2.09820 2.92384 2.09821 2.09341 2.92856 2.92779 2.09727 2.09321 2.09770 2.91173 2.10632 2.09193 2.09183 2.09041 2.09031 2.08186 2.09178 2.08587 2.09287 2.09019 1.89408 1.95338 1.94046 1.90035 1.91447 1.87994 1.87239 2.00201 1.88080 1.91592 1.91478 1.88741 1.85773 1.97864 1.92308 1.88087 2.00495 1.84596 1.81705 1.95937 1.89051 1.92840 1.90382 1.91871 1.85998 1.96101 1.91300 1.89713 1.92259 1.90726 1.85990 1.94002 1.92274 1.90679 1.92443 1.90462 1.86349 1.94583 1.90424 1.92153 1.90269 1.92441 1.86307 1.92593 1.99259 1.87314 1.93025 1.86477 1.87100 1.93735 1.92655 1.90368 1.92459 1.90520 1.86482 1.88823 1.92708 1.88908 2.00161 1.86610 1.88803 1.94302 1.94561 1.93330 1.87992 1.87510 1.88401 1.94182 1.93337 1.92265 1.88640 1.87375 1.90429 1.93994 1.93545 1.93534 1.88150 1.89248 1.87687 -3.10349 0.97623 -1.08734 1.29151 -0.84638 -2.86274 -2.84396 1.30134 -0.71502 -0.78478 -2.92267 1.34416 3.12566 1.02244 -1.00884 0.96330 -1.13992 3.11198 -1.06922 3.11075 1.07947 -3.12386 1.01566 -1.01080 -0.95397 -3.09762 1.15910 1.08330 -1.06036 -3.08682 -2.61322 1.39547 -0.57651 -0.49380 -2.76829 1.54290 1.52561 -0.74888 -2.72087 1.34452 -0.84208 -2.91294 -2.70594 1.39064 -0.68022 -0.71258 -2.89918 1.31315 1.14654 -2.97742 -0.88458 -1.11387 1.04536 3.13820 -3.12401 -0.96478 1.12806 -0.98004 -3.11854 1.12279 1.11546 -1.02303 -3.06489 -3.13417 1.01053 -1.03133 0.96397 -1.13847 3.10557 3.10221 0.99978 -1.03937 -1.14328 3.03748 0.99833 0.96026 3.09977 -1.13958 3.09778 -1.04589 0.99794 -1.14386 0.99566 3.03949 -0.95341 -3.09406 1.14553 1.14993 -0.99072 -3.03432 -3.09337 1.04917 -0.99443 -1.07029 1.02936 3.12760 1.15128 -3.03225 -0.93401 -3.10124 -1.00158 1.09666 1.15269 -0.94609 -3.05466 -1.03163 -3.13041 1.04421 -3.05842 1.12599 -0.98259 0.96678 -1.12596 3.07333 -1.17158 3.01886 0.93496 3.03099 0.93825 -1.14565</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">0.000050 0.000006 0.004171 0.000882</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">-4.919395e-08</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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">11 40 3 5 6 15 4 16 17 9 11 18 7 19 20 8 21 22 10 23 24 10 25 26 12 13 27 28 29 14 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4848 0.9907 1.5528 1.5517 1.5512 1.1143 1.5578 1.1087 1.1072 1.5677 1.5536 1.113 1.5475 1.1114 1.108 1.5482 1.1084 1.1113 1.5472 1.1078 1.1103 1.5472 1.1103 1.1078 1.5497 1.5493 1.1098 1.1077 1.1101 1.5408 1.1146 1.107 1.1069 1.1062 1.1061 1.1017 1.1069 1.1038 1.1075 1.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">11 3 3 3 5 5 6 2 2 2 4 4 16 3 3 3 9 9 11 2 2 2 7 7 19 2 2 2 8 8 21 5 5 5 10 10 23 6 6 6 10 10 25 4 4 4 12 12 13 7 7 7 8 8 28 1 1 1 4 4 14 9 9 9 31 31 32 9 9 9 34 34 35 11 11 11 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">40 5 6 15 6 15 15 4 16 17 16 17 17 9 11 18 11 18 18 7 19 20 19 20 20 8 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 12 13 27 13 27 27 8 28 29 28 29 29 4 14 30 14 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">108.5227 111.9206 111.18 108.8819 109.6913 107.7124 107.2798 114.707 107.7616 109.7739 109.7088 108.1408 106.4403 113.3674 110.1844 107.7656 114.875 105.7656 104.1093 112.2635 108.318 110.4893 109.0807 109.9339 106.5689 112.3574 109.6066 108.6977 110.1565 109.2782 106.5644 111.1552 110.1651 109.2512 110.2615 109.1266 106.7702 111.4878 109.1051 110.0958 109.0163 110.2606 106.7459 110.3474 114.1667 107.3231 110.595 106.8435 107.2004 111.002 110.3833 109.0726 110.2709 109.1597 106.8465 108.1874 110.4135 108.2364 114.6841 106.9194 108.1762 111.327 111.4753 110.7702 107.7114 107.4354 107.9457 111.2578 110.7737 110.1597 108.083 107.358 109.1079 111.1506 110.8932 110.887 107.8021 108.4313 107.5369</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="119">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">40 40 40 5 5 5 6 6 6 15 15 15 3 3 3 6 6 6 15 15 15 3 3 3 5 5 5 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 11 11 11 18 18 18 3 3 3 9 9 9 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 4 13 13 13 27 27 27 4 4 4 12 12 12 27 27 27 1 1 1 4 4 4 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">11 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">4 14 30 4 16 17 4 16 17 4 16 17 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 11 18 9 11 18 9 11 18 12 13 27 12 13 27 12 13 27 1 14 30 1 14 30 1 14 30 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">-177.8169 55.9337 -62.2999 73.9979 -48.4942 -164.0229 -162.9468 74.5611 -40.9675 -44.9644 -167.4565 77.0148 179.0871 58.5816 -57.8024 55.1929 -65.3126 178.3033 -61.2616 178.2329 61.8489 -178.9843 58.1932 -57.9145 -54.6582 -177.4808 66.4115 62.0686 -60.7539 -176.8616 -149.7264 79.9548 -33.0317 -28.2928 -158.6115 88.4019 87.4111 -42.9077 -155.8942 77.0355 -48.2477 -166.8991 -155.0391 79.6777 -38.9737 -40.8277 -166.1108 75.2377 65.6919 -170.5936 -50.6826 -63.82 59.8945 179.8055 -178.9925 -55.278 64.633 -56.1524 -178.6789 64.3311 63.911 -58.6155 -175.6055 -179.5745 57.899 -59.091 55.2312 -65.2293 177.936 177.7436 57.2831 -59.5516 -65.5049 174.0346 57.1999 55.019 177.6039 -65.2931 177.4898 -59.9252 57.1777 -65.5381 57.0469 174.1498 -54.6265 -177.2765 65.6339 65.8861 -56.7639 -173.8535 -177.2368 60.1132 -56.9764 -61.3234 58.9782 179.1985 65.9635 -173.7349 -53.5146 -177.6881 -57.3865 62.8337 66.0443 -54.2069 -175.0191 -59.108 -179.3591 59.8286 -175.2346 64.5142 -56.298 55.3926 -64.5127 176.0887 -67.1267 172.968 53.5694 173.663 53.7577</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.160567"
                                 y3="-1.360137"
                                 z3="1.572433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.181196"
                                 y3="-0.039953"
                                 z3="0.246063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.219275"
                                 y3="0.535702"
                                 z3="0.532884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.327932"
                                 y3="-0.117608"
                                 z3="-0.31341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.690138"
                                 y3="0.391298"
                                 z3="-1.145064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.175215"
                                 y3="0.41435"
                                 z3="1.335794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.093116"
                                 y3="-0.166604"
                                 z3="-1.4188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.581386"
                                 y3="-0.139054"
                                 z3="1.066869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.590701"
                                 y3="0.78019"
                                 z3="-0.433191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.083884"
                                 y3="0.262756"
                                 z3="-0.327156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.637632"
                                 y3="-1.532593"
                                 z3="0.235236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.340877"
                                 y3="1.917047"
                                 z3="-1.435961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.062227"
                                 y3="1.342514"
                                 z3="0.91041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.630915"
                                 y3="-2.318363"
                                 z3="-0.618641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.124199"
                                 y3="-1.156179"
                                 z3="0.271724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.216599"
                                 y3="1.628907"
                                 z3="0.363523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.468958"
                                 y3="0.401734"
                                 z3="1.606713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.933583"
                                 y3="-0.268165"
                                 z3="-1.353141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.706443"
                                 y3="1.495287"
                                 z3="-1.212367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.98603"
                                 y3="0.04901"
                                 z3="-1.926053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.824206"
                                 y3="0.08031"
                                 z3="2.329488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.208903"
                                 y3="1.519027"
                                 z3="1.37756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.448926"
                                 y3="0.178146"
                                 z3="-2.407139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.054013"
                                 y3="-1.271084"
                                 z3="-1.474512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.573087"
                                 y3="-1.242026"
                                 z3="1.157651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.282433"
                                 y3="0.226644"
                                 z3="1.839749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.416671"
                                 y3="0.140547"
                                 z3="-0.840556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.074736"
                                 y3="-0.188855"
                                 z3="-0.516603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.231603"
                                 y3="1.358871"
                                 z3="-0.368277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.685138"
                                 y3="-2.106868"
                                 z3="0.346155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.501845"
                                 y3="2.550138"
                                 z3="-1.126137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.113671"
                                 y3="1.534247"
                                 z3="-2.435205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.220217"
                                 y3="2.564145"
                                 z3="-1.52226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.38411"
                                 y3="2.106259"
                                 z3="1.301631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.113684"
                                 y3="0.539302"
                                 z3="1.663596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.055385"
                                 y3="1.791945"
                                 z3="0.828833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.609871"
                                 y3="-1.818804"
                                 z3="-0.644006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.789394"
                                 y3="-3.330422"
                                 z3="-0.233859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.28664"
                                 y3="-2.4127"
                                 z3="-1.654222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.529321"
                                 y3="-2.195262"
                                 z3="1.90705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                        </bondArray>
                        <formula concise="C13H26O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.13849999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H26O/c1-10(2)13(11(3)14)9-12-7-5-4-6-8-12/h10-14H,4-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,10,7,8,5,6,3,9,11,2,4,1/E:(1,2)(5,6)(7,8)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s6;s4;s7s8;s1s4;s9;s9;s11;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.830081 0.000000 2.905767 1.541092 0.000000 2.406982 2.571918 1.540178 0.000000 5.027946 1.542801 2.546020 3.171653 0.000000 4.690822 1.543366 2.528433 3.908311 2.527941 0.000000 6.162238 2.538355 3.908227 4.557406 1.534449 2.961054 0.000000 5.892085 2.538593 3.896853 5.099709 2.958165 1.534892 2.533321 0.000000 2.964548 3.919340 2.572302 1.554019 4.357015 5.096774 5.845821 6.417932 0.000000 6.725726 2.974191 4.396743 5.425184 2.532887 2.536021 1.535467 1.535337 6.695451 0.000000 1.446132 3.189652 2.525505 1.548906 4.084194 4.420364 5.194395 5.465502 2.589228 6.022899 0.000000 4.452289 4.366240 3.207126 2.534955 4.319909 5.507795 5.819809 6.750178 1.536360 6.726342 3.897110 0.000000 2.924994 4.512118 2.979236 2.576329 5.264481 5.336032 6.752104 6.808606 1.530950 7.332418 3.278959 2.521089 0.000000 2.437259 4.524495 3.909949 2.575704 5.127464 5.863994 6.167240 6.795809 3.104358 7.199699 1.527466 4.323289 3.990745 0.000000 3.538804 1.117975 2.176141 2.726529 2.173076 2.168742 2.777366 2.775710 4.248166 3.336431 2.787603 4.936361 4.917067 4.030422 0.000000 3.764951 2.180074 1.106249 2.177984 2.728215 2.853285 4.165903 4.247949 2.644132 4.564818 3.468555 2.798879 2.911822 4.730170 3.092389 0.000000 2.442725 2.183910 1.110584 2.166662 3.497725 2.658046 4.707983 4.121792 2.967529 4.948488 2.643552 3.880479 2.845162 4.126159 2.597583 1.764982 0.000000 3.355127 2.661170 2.171066 1.122149 2.713319 4.166632 4.028515 5.124262 2.165963 5.148737 2.148815 2.600478 3.499868 2.761112 2.768252 2.657044 3.070078 0.000000 5.555387 2.181711 2.770396 3.552040 1.106159 2.807365 2.174249 3.373633 4.425373 2.820453 4.737768 4.075374 5.222043 5.805955 3.093834 2.489854 3.724975 3.177942 0.000000 4.911840 2.182680 2.781367 2.825385 1.105836 3.491029 2.177982 3.965958 3.944143 3.492686 3.749165 3.846825 5.109507 4.516201 2.510338 3.030602 3.836905 2.028236 1.766369 0.000000 4.304235 2.183709 2.758801 4.118259 3.491017 1.105540 3.964942 2.174858 5.254867 3.492447 4.355648 5.907633 5.242535 5.856040 2.500661 3.229250 2.425761 4.613956 3.815857 4.337413 0.000000 5.236395 2.183320 2.752536 4.248194 2.811498 1.105979 3.382723 2.174735 5.182750 2.828397 5.041143 5.364216 5.294733 6.491088 3.091308 2.631236 2.910635 4.530563 2.638324 3.817097 1.767503 0.000000 7.047675 3.497091 4.714582 5.223940 2.175225 3.960768 1.105562 3.490973 6.382478 2.176387 5.981793 6.122808 7.399797 6.811442 3.789602 4.818438 5.613449 4.529513 2.489696 2.512763 5.008485 4.202329 0.000000 6.040170 2.825510 4.243646 4.677618 2.175363 3.392756 1.106575 2.831648 6.095480 2.174793 5.000316 6.266618 7.065914 5.843605 2.605134 4.741859 4.970271 4.113575 3.088280 2.494612 4.220084 4.078388 1.768055 0.000000 5.749851 2.827917 4.234697 5.239115 3.393485 2.174710 2.832844 1.106733 6.679253 2.174841 5.299705 7.188987 7.125192 6.542427 2.605626 4.820230 4.386540 5.250005 4.073601 4.227158 2.486033 3.087519 3.839275 2.683014 0.000000 6.640902 3.496939 4.697743 6.019202 3.956793 2.174758 3.491026 1.105688 7.260347 2.176282 6.380952 7.579972 7.486846 7.766281 3.787525 4.938307 4.760323 6.135650 4.190536 5.007903 2.510804 2.486644 4.328180 3.838819 1.767886 0.000000 3.106826 4.727970 3.502260 2.169645 5.122021 6.006718 6.542632 7.258736 1.121301 7.519098 2.668652 2.160507 2.153192 2.590926 4.851615 3.729006 3.840098 2.568173 5.312237 4.535467 6.125324 6.202204 7.042160 6.653146 7.400071 8.152769 0.000000 7.621390 3.970326 5.445453 6.406288 3.490995 3.493201 2.177446 2.177144 7.726897 1.105274 6.886710 7.763463 8.401882 7.995141 4.142936 5.663665 5.965720 6.066793 3.829598 4.331356 4.328814 3.836367 2.520332 2.484377 2.483394 2.520472 8.503966 0.000000 7.212434 3.411613 4.615194 5.752515 2.828187 2.832792 2.174126 2.173984 6.847110 1.106788 6.570594 6.681991 7.405084 7.789665 4.048585 4.516077 5.187675 5.504212 2.665995 3.830946 3.835129 2.676735 2.482671 3.086606 3.086546 2.481915 7.759089 1.768708 0.000000 2.058702 2.786639 2.689809 2.192114 3.755863 3.939232 4.599445 4.753414 3.545935 5.367684 1.117739 4.702053 4.226958 2.182111 2.045251 3.765082 2.815817 2.515981 4.596104 3.550147 3.874812 4.752513 5.467394 4.242006 4.420289 5.687958 3.731009 6.131825 6.057731 0.000000 4.796503 3.973690 2.907798 2.794215 3.853531 4.913600 5.346027 6.154695 2.190547 6.088584 4.305864 1.095796 2.835608 5.023411 4.752569 2.172467 3.626426 2.883970 3.378351 3.617323 5.394813 4.593619 5.637149 5.956420 6.734325 6.903114 3.090994 7.150177 5.904735 4.952006 0.000000 4.943766 4.530282 3.659970 2.801433 4.176094 5.819720 5.571051 6.891889 2.191853 6.668602 4.094310 1.093914 3.482766 4.290693 5.004963 3.382414 4.508300 2.410842 4.011249 3.474667 6.350048 5.763858 5.725581 5.958001 7.277055 7.803538 2.486587 7.636970 6.675736 4.799415 1.766359 0.000000 5.108813 5.411167 4.164595 3.497694 5.382855 6.473081 6.879380 7.763548 2.182855 7.750778 4.730394 1.095181 2.726761 5.000269 5.994426 3.667774 4.694243 3.644074 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9.438902 8.384199 5.176127 3.304138 3.806653 2.611788 1.765075 1.775597 0.000000 2.687649 5.187568 4.292425 2.865416 5.764174 6.509516 6.946949 7.580424 2.799629 7.976663 2.178236 4.024192 3.565116 1.099344 4.867140 4.941267 4.456665 3.173306 6.290424 5.123932 6.479004 7.006138 7.544737 6.737736 7.427888 8.522990 1.978640 8.837158 8.465362 3.101203 4.874821 4.085335 4.487026 4.549078 3.336449 3.924952 0.000000 2.745931 5.179102 4.705350 3.530492 5.894718 6.413616 6.783639 7.243173 4.120236 7.756390 2.186046 5.402050 4.818726 1.094274 4.505459 5.618815 4.764569 3.751566 6.667645 5.342088 6.284039 7.148203 7.479962 6.318663 6.839507 8.183111 3.578992 8.473130 8.444047 2.502278 6.085633 5.382149 6.049091 5.663875 4.322067 5.382443 1.768161 0.000000 3.396334 4.611605 4.213135 2.825658 4.892485 6.069642 5.834565 6.856204 3.431897 7.035819 2.183083 4.335584 4.613080 1.095378 4.113628 4.968999 4.675329 2.553516 5.604669 4.104178 6.243725 6.697767 6.338461 5.464262 6.604052 7.894725 2.908280 7.773643 7.639757 2.580669 5.052182 4.027188 5.065369 5.400700 4.517326 5.193560 1.767538 1.764201 0.000000 0.972307 4.601323 3.831815 3.269621 5.814596 5.410089 6.840214 6.501895 3.786002 7.400541 2.007287 5.303048 3.713912 2.530729 4.135480 4.728153 3.328616 4.109614 6.425933 5.664550 4.930505 6.043763 7.744981 6.592624 6.221707 7.229810 3.713857 8.229304 7.969885 2.417688 5.724924 5.739092 5.906730 4.346343 2.806883 4.403322 2.795925 2.437154 3.576148 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0415489 0.3489749 0.3269948</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-9.88294 -9.87820 -9.87769 -9.87685 -9.87549 -9.87395 -9.86738 -9.86526 -9.84883 -0.93198 -0.75127 -0.72994 -0.68092 -0.67537 -0.65788 -0.62609 -0.59697 -0.57027 -0.54042 -0.53303 -0.51032 -0.48365 -0.47298 -0.44332 -0.41790 -0.40487 -0.39948 -0.38335 -0.37791 -0.37337 -0.36683 -0.36370 -0.35175 -0.33757 -0.33226 -0.32273 -0.31947 -0.31430 -0.30608 -0.29901 -0.28917 -0.28683 -0.28412 -0.27355 -0.26668 -0.26150 -0.25952 -0.24579 -0.23880 -0.23406 -0.20610</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="136">0.04878 0.08594 0.09195 0.09974 0.10073 0.10682 0.11601 0.12144 0.12485 0.12730 0.13180 0.13246 0.14040 0.14873 0.15072 0.16263 0.16722 0.17085 0.17616 0.17943 0.18067 0.18797 0.19679 0.19938 0.20489 0.20604 0.21077 0.21431 0.21689 0.22132 0.22806 0.23244 0.23585 0.23984 0.24985 0.25592 0.26235 0.26677 0.27312 0.27903 0.29237 0.29432 0.30798 0.31343 0.32450 0.33132 0.33753 0.34356 0.35217 0.36585 0.36802 0.36955 0.38011 0.39112 0.39261 0.39913 0.41886 0.43529 0.43629 0.44659 0.47146 0.47280 0.48098 0.49099 0.49559 0.51555 0.52493 0.52889 0.55364 0.56146 0.56595 0.58820 0.60917 0.62435 0.66334 0.67110 0.70632 0.72667 0.75916 0.77148 0.83890 0.85312 0.86982 0.89505 0.90632 0.92107 0.94234 0.96104 0.97308 0.98528 1.00702 1.01604 1.02751 1.04552 1.05046 1.06581 1.08484 1.09312 1.10128 1.11812 1.12124 1.13670 1.15595 1.16528 1.17068 1.18573 1.19551 1.20963 1.23163 1.23810 1.25351 1.25914 1.27929 1.31596 1.32391 1.38690 1.40976 1.43566 1.46373 1.49585 1.55950 1.71971 22.46026 22.51449 22.57899 22.60854 22.61975 22.65069 22.67023 22.69174 22.69421 22.70956 22.71269 22.73225 22.74993 41.51757</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="192">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="192">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="192">-18.74813 -9.94190 -9.88579 -9.88496 -9.88365 -9.88294 -9.87820 -9.87769 -9.87685 -9.87549 -9.87395 -9.86738 -9.86526 -9.84883 -0.93198 -0.75127 -0.72994 -0.68092 -0.67537 -0.65788 -0.62609 -0.59697 -0.57027 -0.54042 -0.53303 -0.51032 -0.48365 -0.47298 -0.44332 -0.41790 -0.40487 -0.39948 -0.38335 -0.37791 -0.37337 -0.36683 -0.36370 -0.35175 -0.33757 -0.33226 -0.32273 -0.31947 -0.31430 -0.30608 -0.29901 -0.28917 -0.28683 -0.28412 -0.27355 -0.26668 -0.26150 -0.25952 -0.24579 -0.23880 -0.23406 -0.20610 0.04878 0.08594 0.09195 0.09974 0.10073 0.10682 0.11601 0.12144 0.12485 0.12730 0.13180 0.13246 0.14040 0.14873 0.15072 0.16263 0.16722 0.17085 0.17616 0.17943 0.18067 0.18797 0.19679 0.19938 0.20489 0.20604 0.21077 0.21431 0.21689 0.22132 0.22806 0.23244 0.23585 0.23984 0.24985 0.25592 0.26235 0.26677 0.27312 0.27903 0.29237 0.29432 0.30798 0.31343 0.32450 0.33132 0.33753 0.34356 0.35217 0.36585 0.36802 0.36955 0.38011 0.39112 0.39261 0.39913 0.41886 0.43529 0.43629 0.44659 0.47146 0.47280 0.48098 0.49099 0.49559 0.51555 0.52493 0.52889 0.55364 0.56146 0.56595 0.58820 0.60917 0.62435 0.66334 0.67110 0.70632 0.72667 0.75916 0.77148 0.83890 0.85312 0.86982 0.89505 0.90632 0.92107 0.94234 0.96104 0.97308 0.98528 1.00702 1.01604 1.02751 1.04552 1.05046 1.06581 1.08484 1.09312 1.10128 1.11812 1.12124 1.13670 1.15595 1.16528 1.17068 1.18573 1.19551 1.20963 1.23163 1.23810 1.25351 1.25914 1.27929 1.31596 1.32391 1.38690 1.40976 1.43566 1.46373 1.49585 1.55950 1.71971 22.46026 22.51449 22.57899 22.60854 22.61975 22.65069 22.67023 22.69174 22.69421 22.70956 22.71269 22.73225 22.74993 41.51757</array>
                     <matrix cols="192"
                             dataType="xsd:double"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
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                                 z3="-0.338747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.744761"
                                 y3="-1.572049"
                                 z3="0.326166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.27215"
                                 y3="1.842286"
                                 z3="-1.542933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.088295"
                                 y3="1.485921"
                                 z3="0.84414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.712668"
                                 y3="-2.389851"
                                 z3="-0.550469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.156566"
                                 y3="-1.169762"
                                 z3="0.145994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.22697"
                                 y3="1.561655"
                                 z3="0.45382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.435311"
                                 y3="0.279814"
                                 z3="1.663591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.985521"
                                 y3="-0.387242"
                                 z3="-1.259789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.706013"
                                 y3="1.617828"
                                 z3="-1.047183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.994427"
                                 y3="0.248321"
                                 z3="-1.932163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.870975"
                                 y3="-0.167265"
                                 z3="2.314516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.222248"
                                 y3="1.379202"
                                 z3="1.50783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.454651"
                                 y3="0.456237"
                                 z3="-2.424333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.097876"
                                 y3="-1.088354"
                                 z3="-1.613946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.647151"
                                 y3="-1.317227"
                                 z3="0.977889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.342023"
                                 y3="0.084732"
                                 z3="1.826695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.441419"
                                 y3="0.180386"
                                 z3="-0.835123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.127838"
                                 y3="-0.046694"
                                 z3="-0.58291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.224702"
                                 y3="1.454703"
                                 z3="-0.263515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.791957"
                                 y3="-2.143101"
                                 z3="0.418014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.40823"
                                 y3="2.4703"
                                 z3="-1.251907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.027903"
                                 y3="1.360411"
                                 z3="-2.509096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.132673"
                                 y3="2.517779"
                                 z3="-1.706877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.325025"
                                 y3="2.18222"
                                 z3="1.239284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.310202"
                                 y3="0.742227"
                                 z3="1.626031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.000458"
                                 y3="2.078165"
                                 z3="0.638027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.712472"
                                 y3="-1.923196"
                                 z3="-0.58193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.831005"
                                 y3="-3.417632"
                                 z3="-0.155219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.332657"
                                 y3="-2.472667"
                                 z3="-1.585916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.510357"
                                 y3="-2.279596"
                                 z3="2.067993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                        </bondArray>
                        <formula concise="C13H26O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.13849999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H26O/c1-10(2)13(11(3)14)9-12-7-5-4-6-8-12/h10-14H,4-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,10,7,8,5,6,3,9,11,2,4,1/E:(1,2)(5,6)(7,8)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s6;s4;s7s8;s1s4;s9;s9;s11;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.015700 0.000000 2.992585 1.552768 0.000000 2.461388 2.619170 1.557828 0.000000 5.244044 1.551654 2.572479 3.270747 0.000000 4.827355 1.551209 2.560828 3.956094 2.536912 0.000000 6.432546 2.573334 3.954418 4.667702 1.547548 2.979145 0.000000 6.102040 2.574946 3.948209 5.177267 2.975871 1.548231 2.550218 0.000000 3.066930 3.945708 2.611864 1.567708 4.355658 5.163057 5.859995 6.487823 0.000000 6.964683 3.015359 4.449877 5.529574 2.552821 2.558489 1.547184 1.547229 6.737254 0.000000 1.484822 3.304872 2.551607 1.553607 4.272525 4.486392 5.421186 5.598866 2.630670 6.211354 0.000000 4.567988 4.334594 3.262911 2.559085 4.208942 5.563336 5.695027 6.762877 1.549728 6.676601 3.928022 0.000000 3.094301 4.591562 3.050012 2.616644 5.262699 5.458419 6.786448 6.941163 1.549317 7.395718 3.380024 2.547784 0.000000 2.484914 4.615102 3.951589 2.605230 5.307165 5.915453 6.374088 6.898963 3.185130 7.368583 1.540822 4.369213 4.136138 0.000000 3.798983 1.114320 2.184651 2.753136 2.168276 2.162139 2.802047 2.803841 4.278260 3.369484 2.934620 4.866313 5.055581 4.116388 0.000000 3.814869 2.165795 1.108705 2.195677 2.697152 2.898863 4.158359 4.290833 2.652485 4.584670 3.484263 2.872027 2.888818 4.775112 3.077266 0.000000 2.508168 2.190975 1.107240 2.174146 3.510662 2.662899 4.744404 4.155183 3.068199 4.979769 2.633013 4.012118 3.027296 4.149160 2.634092 1.774843 0.000000 3.381795 2.662842 2.173394 1.112986 2.831815 4.184041 4.130206 5.160871 2.155134 5.243809 2.120252 2.589668 3.515240 2.737995 2.679011 2.703711 3.048580 0.000000 5.712131 2.174113 2.785180 3.657784 1.111379 2.798753 2.180492 3.369189 4.423236 2.819452 4.895840 4.015213 5.155569 5.986064 3.081593 2.447976 3.704571 3.363013 0.000000 5.166012 2.199729 2.811614 2.945220 1.107982 3.507543 2.188996 3.991183 3.923773 3.513024 3.989605 3.655509 5.090003 4.755164 2.521108 2.984891 3.869701 2.185456 1.779071 0.000000 4.399324 2.188286 2.786388 4.135638 3.500704 1.108368 3.985860 2.192744 5.342716 3.519023 4.358956 6.006970 5.430413 5.844468 2.493565 3.294348 2.437732 4.580787 3.809828 4.356068 0.000000 5.312089 2.178621 2.771025 4.294867 2.813866 1.111269 3.394293 2.183576 5.236585 2.842612 5.083637 5.451717 5.352918 6.541846 3.080177 2.672619 2.880197 4.590186 2.617543 3.823609 1.779240 0.000000 7.315920 3.530703 4.758860 5.341904 2.191812 3.985733 1.107779 3.513216 6.375254 2.192726 6.221984 5.957705 7.386021 7.046092 3.812040 4.802088 5.645711 4.667199 2.510691 2.517571 5.035223 4.222865 0.000000 6.341954 2.848560 4.279971 4.772360 2.181922 3.389320 1.110321 2.830325 6.110079 2.179985 5.239191 6.118077 7.137070 6.048743 2.621583 4.727874 5.009744 4.158258 3.095467 2.512460 4.217404 4.074437 1.780387 0.000000 5.998568 2.855880 4.280085 5.298253 3.394229 2.180625 2.831654 1.110324 6.745115 2.178592 5.437131 7.167649 7.296695 6.628250 2.629983 4.855041 4.437028 5.228166 4.059986 4.237487 2.502755 3.095467 3.841530 2.659266 0.000000 6.813368 3.531053 4.747621 6.089959 3.979292 2.191530 3.513119 1.107787 7.338812 2.192759 6.484246 7.628282 7.624852 7.844943 3.813875 4.994175 4.784097 6.175100 4.190240 5.036087 2.531314 2.504152 4.358518 3.842140 1.780114 0.000000 3.178497 4.762290 3.528374 2.173834 5.156543 6.062768 6.594025 7.331532 1.109826 7.583213 2.701531 2.151766 2.156164 2.686676 4.891519 3.728534 3.910261 2.556165 5.348576 4.569994 6.185678 6.245295 7.082194 6.706612 7.468446 8.226567 0.000000 7.890276 4.019904 5.505214 6.518207 3.516120 3.519388 2.194207 2.192810 7.772653 1.107678 7.098292 7.697384 8.478810 8.183213 4.190893 5.686436 6.008494 6.160137 3.833415 4.358051 4.360822 3.853158 2.538372 2.503765 2.498557 2.537907 8.575975 0.000000 7.387257 3.426158 4.640194 5.836395 2.830361 2.841174 2.179085 2.180257 6.857762 1.110055 6.718887 6.632965 7.396472 7.936627 4.058198 4.510365 5.177820 5.615313 2.642828 3.830721 3.849292 2.674544 2.501809 3.092012 3.091641 2.501911 7.792306 1.780971 0.000000 2.117285 2.882887 2.670926 2.159627 3.947079 3.969573 4.847603 4.874178 3.554132 5.564165 1.114617 4.681836 4.315616 2.165173 2.195023 3.747761 2.747576 2.436294 4.746708 3.799131 3.819928 4.762325 5.733165 4.513552 4.549858 5.771081 3.740132 6.359304 6.210921 0.000000 4.932759 3.921857 2.971457 2.829569 3.675482 4.970705 5.157146 6.150464 2.207935 5.993564 4.352489 1.107004 2.860949 5.080811 4.667157 2.265064 3.774245 2.888648 3.235294 3.342559 5.516276 4.689030 5.392462 5.753266 6.698823 6.945080 3.090514 7.035837 5.808466 4.944885 0.000000 5.023817 4.464044 3.696806 2.812735 4.067115 5.838188 5.422968 6.859385 2.209763 6.600644 4.088790 1.106947 3.519144 4.285976 4.857172 3.473144 4.595145 2.387806 4.018156 3.271708 6.387666 5.848061 5.557258 5.750769 7.178792 7.810403 2.488508 7.542862 6.644290 4.729706 1.787841 0.000000 5.239219 5.397059 4.237451 3.529366 5.264194 6.553821 6.740578 7.794013 2.200268 7.695223 4.773495 1.106195 2.752160 5.059498 5.952198 3.745116 4.862541 3.639958 4.965681 4.715310 6.958272 6.348690 6.939563 7.199483 8.239008 8.618406 2.513699 8.722148 7.572608 5.631865 1.784084 1.789853 0.000000 3.597746 4.289952 2.789954 2.937773 4.952233 4.919936 6.456053 6.430421 2.206047 6.886591 3.907049 2.803406 1.106143 4.925172 4.955052 2.324627 2.714812 3.826457 4.668591 4.981647 4.927740 4.625434 7.057320 6.945892 6.926857 7.013846 3.091414 7.989594 6.759187 4.661886 2.670119 3.848897 3.073233 0.000000 2.354155 4.779814 3.264620 2.837161 5.713573 5.546141 7.172552 7.041653 2.196547 7.698961 3.081579 3.511412 1.101670 3.860584 5.079196 3.398804 2.912085 3.873990 5.751101 5.606650 5.305260 5.570252 7.889897 7.410259 7.284655 7.683041 2.527877 8.757987 7.800820 4.015716 3.858272 4.373296 3.780526 1.787100 0.000000 3.996606 5.630066 4.105822 3.564428 6.164482 6.505978 7.707203 7.984977 2.192659 8.362683 4.302265 2.792718 1.106922 4.799384 6.114411 3.813126 4.122636 4.332410 5.967885 5.907883 6.505866 6.321960 8.221153 8.092253 8.374373 8.659313 2.466629 9.451534 8.297876 5.306785 3.231914 3.782926 2.538678 1.783092 1.799260 0.000000 2.721359 5.310463 4.383519 2.935988 5.954933 6.609411 7.156225 7.718852 2.937496 8.163253 2.195411 4.144503 3.747712 1.103796 4.980469 5.036436 4.542620 3.202329 6.489629 5.356632 6.530511 7.105900 7.773275 6.938505 7.547469 8.643387 2.136032 9.037275 8.631936 3.094778 5.006117 4.163389 4.617784 4.700667 3.484450 4.193103 0.000000 2.790779 5.255213 4.731646 3.555652 6.069692 6.431168 6.992632 7.319120 4.226130 7.912576 2.194956 5.468528 5.010962 1.107501 4.587415 5.652011 4.766395 3.716067 6.836372 5.588441 6.226804 7.163149 7.724326 6.534910 6.903777 8.224772 3.712224 8.653862 8.575218 2.471991 6.155871 5.386594 6.142291 5.793013 4.550484 5.674560 1.786730 0.000000 3.448379 4.644465 4.217364 2.829311 5.034587 6.071950 5.993376 6.899652 3.466085 7.156555 2.193808 4.315590 4.706015 1.106082 4.107524 4.987003 4.662120 2.504023 5.773494 4.311977 6.180515 6.719770 6.540211 5.604265 6.608044 7.920704 2.971823 7.908878 7.757057 2.549138 5.039747 3.954443 5.055611 5.445162 4.648412 5.332687 1.792706 1.785555 0.000000 0.990670 4.689505 3.861274 3.324246 5.967682 5.415532 7.031701 6.574643 3.973379 7.531667 2.029955 5.485019 4.001368 2.628579 4.286274 4.751276 3.319629 4.120711 6.532382 5.888559 4.870194 6.008172 7.952805 6.813810 6.326878 7.252820 3.917457 8.387799 8.046237 2.386202 5.898977 5.867891 6.136100 4.541906 3.156975 4.822373 2.931585 2.518057 3.663319 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0038711 0.3410401 0.3141581</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= 190 190 190 190 190 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 9316 NPrTT= 45522 LenC2= 8726 LenP2D= 28551.</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= 192 RedAO= T EigKep= 1.54D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 189 190 190 190 190 MxSgAt= 40 MxSgA2= 40.</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">-584.950774954399</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.061714912023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110939957623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.378319585270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.316604673247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.383080383174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004760797905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.387181018877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004100635703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.387297037433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116018556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.387306760363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009722931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.387265728127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041032236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.387266377399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000649271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.387266370606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.387266429291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.387266430720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.387266430839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.387266430847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-585.387266431</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.826201536357e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.358108107554e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.191349081378e+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=175378614.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131526 IEndB=      131526 NGot=   939524096 MDV=   767739915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739915 LenY=   767702610</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=  18528 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">-6.71481824e-02 -7.25829708e-01 -2.53567744e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003711322 0.012527033 0.017813056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003246675 0.006285280 0.003531241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001239230 -0.000829382 0.005507506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001062045 -0.003783290 -0.005111578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002168474 -0.004801144 -0.001957916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000164166 -0.005181814 0.001866586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002658545 0.001539262 -0.007599490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005734301 0.001997188 0.005916276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005016649 -0.005488504 -0.006380604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006239308 -0.001703558 -0.001147681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006865647 -0.003792336 -0.008194395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002634313 -0.000244494 -0.000959598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003605562 -0.005789695 0.010508476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001573595 0.000478507 -0.004162171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001907774 0.003499941 -0.000159142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003057021 0.001187328 -0.001716163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000645418 -0.001033847 -0.002284242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003543732 -0.000187777 0.005966213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000502757 0.002808069 0.001936751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000310172 -0.000534843 -0.001657045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001569943 -0.000846698 0.001400307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000338565 0.002837833 -0.001676038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000986465 0.000379144 -0.001846265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000502328 -0.002106462 0.001171745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001004481 -0.002046733 -0.000885482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001646134 0.000370280 0.001214980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004683355 0.005957580 0.001538949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001866373 -0.000727958 -0.000399210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001132177 0.002068104 0.000140365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001259009 0.001238876 -0.007630564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005251023 0.003806251 0.002512419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001965894 -0.003289958 -0.007759905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005948340 0.004174517 -0.000124920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005345841 0.006384742 0.000962280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000465226 0.001191989 -0.001090338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007383115 0.005182266 -0.002735669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002696122 0.001119919 0.001031679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000093762 -0.008075646 0.003661448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003243991 -0.000750071 -0.006179928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004675279 -0.013819897 0.004978066</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017813056</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004338755</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">-585.393976881727</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.393989117461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012235734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.393988983491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000133970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.393989197471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.393989200508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.393989200933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.393989200951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-585.393989201</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.821179840354e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.331564026760e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.178369395997e+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=175378614.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131526 IEndB=      131526 NGot=   939524096 MDV=   767739915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739915 LenY=   767702610</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=  18528 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="192">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-18.750874 -9.944276 -9.889941 -9.888528 -9.886623 -9.886618 -9.881614 -9.881003 -9.880875 -9.878787 -9.877859 -9.871656 -9.870912 -9.857165 -0.916618 -0.747133 -0.726249 -0.678861 -0.673261 -0.655496 -0.624416 -0.595405 -0.568660 -0.536639 -0.531168 -0.511025 -0.482680 -0.471302 -0.441969 -0.414642 -0.400713 -0.396951 -0.380499 -0.376207 -0.369756 -0.366175 -0.362447 -0.349805 -0.338575 -0.330648 -0.323069 -0.319311 -0.312448 -0.305671 -0.299638 -0.289544 -0.286344 -0.283484 -0.276783 -0.266288 -0.262979 -0.260317 -0.246344 -0.242029 -0.237755 -0.209577 0.042441 0.083666 0.093220 0.096222 0.098043 0.105618 0.114701 0.118162 0.119668 0.126538 0.128099 0.131610 0.140856 0.145075 0.148317 0.156680 0.163962 0.166606 0.170611 0.172986 0.175855 0.182751 0.190900 0.193178 0.199539 0.202660 0.204590 0.208431 0.211048 0.215175 0.221923 0.227154 0.232265 0.232904 0.242034 0.249080 0.260073 0.262539 0.269009 0.273925 0.285418 0.289274 0.305146 0.306972 0.315216 0.327704 0.332633 0.340441 0.350331 0.354040 0.360272 0.365967 0.375485 0.383418 0.391244 0.401848 0.412898 0.423533 0.432044 0.439171 0.458793 0.467531 0.472192 0.479036 0.485365 0.508384 0.516996 0.523416 0.543023 0.552276 0.554313 0.579977 0.591432 0.615395 0.652343 0.671704 0.702329 0.720486 0.758577 0.766771 0.824348 0.838881 0.861561 0.891212 0.896067 0.913937 0.934094 0.955187 0.964316 0.970920 0.997805 1.006468 1.014323 1.032634 1.039838 1.057073 1.069762 1.078846 1.099437 1.112344 1.116552 1.127989 1.142498 1.154572 1.169096 1.177709 1.189921 1.198802 1.209679 1.225874 1.252868 1.256009 1.265897 1.297486 1.319683 1.369542 1.397593 1.423723 1.444898 1.494134 1.540214 1.711892 22.459526 22.508925 22.574852 22.604181 22.616680 22.639203 22.660365 22.681015 22.687229 22.701981 22.705548 22.728090 22.744297 41.509454</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">29.118752 15.960685 15.957794 15.959647 15.958605 15.956099 15.958449 15.958958 15.957956 15.957623 15.957679 15.956555 15.956972 15.956673 2.518746 1.297493 1.366695 1.398791 1.438739 1.395302 1.413891 1.338559 1.436446 1.380849 1.418027 1.345984 1.075456 1.384833 1.320765 0.923319 1.047911 1.046440 1.035652 1.052145 1.113277 1.065541 1.028955 1.113920 1.120027 1.120858 1.084909 1.135925 1.192163 1.159456 1.390629 1.422815 1.130957 1.272793 1.287975 1.230230 1.262692 1.190806 1.569865 1.377508 1.423167 2.156032 1.381048 1.137598 1.089295 1.210955 1.079605 0.935288 1.088246 1.060966 1.262166 1.227130 1.354687 1.070047 1.038131 1.104693 1.197239 1.189661 1.105653 1.201908 0.978278 1.224088 1.064846 1.150227 1.166095 1.167719 1.240733 1.264415 1.364591 1.274664 1.235485 1.273680 1.257267 1.174060 1.250820 1.341128 1.336827 1.504902 1.315974 1.383200 1.407679 1.383899 1.346315 1.602652 1.369988 1.447762 1.557861 1.474635 1.809709 1.368618 1.651604 1.753178 1.777050 1.659210 1.571800 1.871214 1.629701 1.648144 1.722372 2.166714 2.230503 1.791973 2.541351 2.401267 2.412406 2.438730 2.400163 2.134087 2.186812 2.092838 2.087575 2.134747 2.295490 1.947654 1.871439 2.095252 1.923869 2.018009 1.932656 1.795228 2.310118 1.665715 2.620172 2.454616 2.858779 2.902222 3.031922 3.190579 3.016153 3.026626 3.060579 3.042333 2.831566 2.995446 2.998294 2.870411 2.959024 2.702862 2.672842 2.719902 2.761679 2.752282 2.641115 2.728510 2.673802 2.662482 2.700027 2.724111 2.739545 2.719001 2.712877 2.705267 2.762801 2.699151 2.739387 2.690120 2.673802 2.820001 2.972451 2.841760 2.930243 3.062942 3.149475 4.698372 57.420690 57.418382 57.409016 57.413563 57.411042 57.382190 57.397738 57.366028 57.393258 57.389007 57.385826 57.388436 57.391852 105.850807</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.821179840354D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2813S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-20T04:41:40.000+01:00</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="192">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">1.13236 0.85947 0.94262 0.92921 1.29314 1.09445 1.04500 0.49345 0.35336 0.32561 1.17434 0.81407 0.72154 0.56337 0.86309 0.88890 0.85552 -0.00344 0.11607 -0.01380 1.17428 0.81409 0.71789 0.70294 0.85489 0.89698 0.90981 0.07010 0.17496 0.19349 1.17435 0.81399 0.72244 0.59253 0.86941 0.84730 0.89220 -0.00369 -0.02936 0.05908 1.17431 0.81419 0.72247 0.63071 0.87381 0.89467 0.88434 0.09991 0.19315 0.14484 1.17431 0.81419 0.72195 0.63880 0.86226 0.90284 0.88736 0.07675 0.20513 0.17215 1.17431 0.81423 0.72243 0.62902 0.85868 0.90316 0.88913 0.06947 0.19281 0.15067 1.17431 0.81424 0.72254 0.62699 0.87327 0.89843 0.87920 0.11179 0.18760 0.11471 1.17436 0.81411 0.72301 0.58057 0.87535 0.86472 0.85874 0.10912 0.05354 0.04392 1.17431 0.81428 0.72388 0.62082 0.89138 0.90223 0.85648 0.14866 0.18724 0.06462 1.17451 0.81401 0.74219 0.57668 0.88743 0.91450 0.71740 0.10618 0.14365 0.03058 1.17428 0.81429 0.72506 0.69656 0.91345 0.89410 0.88917 0.23376 0.19415 0.18808 1.17425 0.81430 0.72404 0.70088 0.90464 0.91372 0.88836 0.20280 0.23594 0.16695 1.17425 0.81430 0.72555 0.68783 0.90688 0.90243 0.90231 0.20440 0.20470 0.20719 0.51690 0.30616 0.51480 0.29580 0.51133 0.25312 0.51637 0.32106 0.51280 0.30159 0.51659 0.28981 0.51524 0.28448 0.51304 0.29733 0.51517 0.28960 0.51355 0.29843 0.51369 0.29728 0.51517 0.28974 0.51943 0.29116 0.51547 0.28771 0.51336 0.29885 0.51897 0.29238 0.51154 0.27607 0.51215 0.28245 0.51107 0.27657 0.51284 0.27911 0.50767 0.22303 0.51189 0.29395 0.50898 0.25711 0.51074 0.28442 0.50844 0.27514 0.49131 0.17089</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.468687 0.020342 -0.509420 0.061748 -0.432395 -0.455749 -0.403924 -0.403074 -0.097451 -0.383894 -0.107136 -0.722888 -0.725866 -0.729827 0.176941 0.189404 0.235554 0.162569 0.185610 0.193592 0.200282 0.189629 0.195223 0.188013 0.189024 0.195090 0.189416 0.196815 0.187794 0.188648 0.212399 0.205399 0.212353 0.208048 0.269301 0.194158 0.233904 0.204834 0.216413 0.337806</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.17837678e-02 -7.26377504e-01 -2.68194221e-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">0.1825 -1.8463 -0.6817</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9765</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.9028 -84.4082 -91.8638</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.6099 1.5499 -2.2654</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.5112 4.9834 -2.4722 4.6099 1.5499 -2.2654</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.4612 -22.9221 1.3026 -7.9980 -10.8874 -2.8965 4.2802 -10.4566 12.3613 8.2745</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3734.0650 -882.1252 -741.0384 -49.6481 27.4731 -17.8854 35.2583 10.5595 54.9625 -739.6511 -749.8588 -262.3323 -1.3889 -24.4558 3.7019</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">-585.3939892</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.786E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.638E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.8670399,3.7050298,-1.8379899,3.4273574,1.1523368,-1.6842618</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H26O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0717838 -0.7263775 -0.2681942</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="-2.30892044"
                        y3="-1.38750058"
                        z3="1.68718197">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012848 -0.000013225 0.000054989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000025264 -0.000021122 -0.000017627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000026017 -0.000002535 -0.000000780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000021655 -0.000053990 0.000012490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000007078 0.000013056 0.000009748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000024082 -0.000004887 -0.000013620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009321 0.000002996 -0.000007595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000016063 -0.000007987 -0.000015572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000015462 0.000011045 -0.000008723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002817 -0.000002745 -0.000019530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000034381 0.000020193 -0.000072850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000019953 0.000004585 0.000019148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001145 0.000027552 0.000031253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006159 -0.000008916 0.000019613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000313 0.000010538 -0.000008167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001559 0.000004185 0.000010144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009357 -0.000002659 0.000007142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005991 0.000026602 -0.000000834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000813 -0.000000649 -0.000006238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005045 0.000008726 -0.000005456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002417 -0.000014963 -0.000009053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007737 -0.000013005 -0.000004032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009821 0.000007402 -0.000014435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003292 0.000004143 -0.000022139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009325 -0.000008255 -0.000022332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008794 -0.000013964 -0.000017117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002357 0.000010570 0.000036847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001761 0.000000681 -0.000021094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003353 -0.000000697 -0.000011340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000019832 -0.000011159 0.000004534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000007329 0.000000694 0.000024504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006056 0.000017472 0.000011134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001741 0.000011640 0.000021105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003561 -0.000014398 0.000023546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000010845 -0.000013038 0.000014336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000006963 -0.000001969 0.000018930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000005029 0.000005523 0.000000828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003524 0.000007709 -0.000008114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000012414 0.000011657 -0.000006899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000007831 0.000003192 -0.000006741</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.19243217"
                        y3="-0.05973241"
                        z3="0.23686982"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.22658695"
                        y3="0.46153119"
                        z3="0.59149322"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.38020532"
                        y3="-0.17257452"
                        z3="-0.24151576"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.6970009"
                        y3="0.50861236"
                        z3="-1.11591422"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.20998131"
                        y3="0.27816452"
                        z3="1.35788206"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.12016566"
                        y3="0.01188056"
                        z3="-1.46629236"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.64075668"
                        y3="-0.20774126"
                        z3="1.02054517"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.59834808"
                        y3="0.79168372"
                        z3="-0.45137997"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.12358808"
                        y3="0.35182546"
                        z3="-0.33874737"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.74476086"
                        y3="-1.57204932"
                        z3="0.32616639"/>
                  <atom elementType="C"
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                        x3="-2.2721502"
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                        z3="-1.5429334"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.08829473"
                        y3="1.48592094"
                        z3="0.84413962"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.71266813"
                        y3="-2.38985126"
                        z3="-0.5504686"/>
                  <atom elementType="H"
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                        z3="0.45381985"/>
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                        x3="-0.43531073"
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                        x3="-0.98552067"
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                        z3="-1.04718326"/>
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                        x3="0.99442693"
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                        z3="-1.93216322"/>
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                        x3="1.87097509"
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                        z3="2.31451553"/>
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                        z3="-2.42433299"/>
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                        y3="-1.08835361"
                        z3="-1.61394566"/>
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                        y3="-1.31722742"
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                        x3="-3.44141932"
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                        z3="-0.83512296"/>
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                        y3="-0.04669378"
                        z3="-0.58291011"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.22470212"
                        y3="1.45470255"
                        z3="-0.26351458"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.79195735"
                        y3="-2.14310056"
                        z3="0.41801373"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.40822985"
                        y3="2.47030004"
                        z3="-1.25190679"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.02790282"
                        y3="1.36041055"
                        z3="-2.50909604"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.13267277"
                        y3="2.51777884"
                        z3="-1.7068769"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.32502472"
                        y3="2.18222004"
                        z3="1.23928439"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.31020225"
                        y3="0.74222686"
                        z3="1.62603089"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.00045818"
                        y3="2.07816454"
                        z3="0.63802651"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.71247181"
                        y3="-1.92319577"
                        z3="-0.58193009"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.83100503"
                        y3="-3.41763168"
                        z3="-0.15521877"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.33265685"
                        y3="-2.47266653"
                        z3="-1.5859161"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.51035738"
                        y3="-2.27959573"
                        z3="2.06799271"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.13849999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H26O/c1-10(2)13(11(3)14)9-12-7-5-4-6-8-12/h10-14H,4-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,10,7,8,5,6,3,9,11,2,4,1/E:(1,2)(5,6)(7,8)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s6;s4;s7s8;s1s4;s9;s9;s11;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232472</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Dec-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H26O)]</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="-2.30892"
                        y3="-1.3875"
                        z3="1.68718"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.19243"
                        y3="-0.05973"
                        z3="0.23687"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.22659"
                        y3="0.46153"
                        z3="0.59149"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.38021"
                        y3="-0.17258"
                        z3="-0.24152"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.6970"
                        y3="0.50861"
                        z3="-1.11591"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.20998"
                        y3="0.27817"
                        z3="1.35788"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.12017"
                        y3="0.01188"
                        z3="-1.46629"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.64076"
                        y3="-0.20774"
                        z3="1.02055"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.59835"
                        y3="0.79168"
                        z3="-0.45138"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.12359"
                        y3="0.35183"
                        z3="-0.33875"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.74476"
                        y3="-1.57205"
                        z3="0.32617"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.27215"
                        y3="1.84229"
                        z3="-1.54293"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.0883"
                        y3="1.48592"
                        z3="0.84414"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.71267"
                        y3="-2.38985"
                        z3="-0.55047"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.15657"
                        y3="-1.16976"
                        z3="0.14599"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.22697"
                        y3="1.56166"
                        z3="0.45382"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.43531"
                        y3="0.27981"
                        z3="1.66359"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.98552"
                        y3="-0.38724"
                        z3="-1.25979"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.70601"
                        y3="1.61783"
                        z3="-1.04718"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.99443"
                        y3="0.24832"
                        z3="-1.93216"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.87098"
                        y3="-0.16727"
                        z3="2.31452"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.22225"
                        y3="1.3792"
                        z3="1.50783"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.45465"
                        y3="0.45624"
                        z3="-2.42433"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.09788"
                        y3="-1.08835"
                        z3="-1.61395"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.64715"
                        y3="-1.31723"
                        z3="0.97789"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.34202"
                        y3="0.08473"
                        z3="1.8267"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.44142"
                        y3="0.18039"
                        z3="-0.83512"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.12784"
                        y3="-0.04669"
                        z3="-0.58291"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.2247"
                        y3="1.4547"
                        z3="-0.26352"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.79196"
                        y3="-2.1431"
                        z3="0.41801"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.40823"
                        y3="2.4703"
                        z3="-1.25191"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.0279"
                        y3="1.36041"
                        z3="-2.5091"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.13267"
                        y3="2.51778"
                        z3="-1.70688"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.32503"
                        y3="2.18222"
                        z3="1.23928"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.3102"
                        y3="0.74223"
                        z3="1.62603"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.00046"
                        y3="2.07816"
                        z3="0.63803"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.71247"
                        y3="-1.9232"
                        z3="-0.58193"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.83101"
                        y3="-3.41763"
                        z3="-0.15522"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.33266"
                        y3="-2.47267"
                        z3="-1.58592"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.51036"
                        y3="-2.2796"
                        z3="2.06799"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
               </bondArray>
               <formula concise="C13H26O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.13849999999996</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/C13H26O/c1-10(2)13(11(3)14)9-12-7-5-4-6-8-12/h10-14H,4-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,10,7,8,5,6,3,9,11,2,4,1/E:(1,2)(5,6)(7,8)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s6;s4;s7s8;s1s4;s9;s9;s11;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/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-30117.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=000232472-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">000232472</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000403 0.000110 0.078340 0.027378</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.198991e-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">985.6826588935</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="-2.30892"
                                 y3="-1.387501"
                                 z3="1.687182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.192432"
                                 y3="-0.059732"
                                 z3="0.23687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.226587"
                                 y3="0.461531"
                                 z3="0.591493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.380205"
                                 y3="-0.172575"
                                 z3="-0.241516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.697001"
                                 y3="0.508612"
                                 z3="-1.115914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.209981"
                                 y3="0.278165"
                                 z3="1.357882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.120166"
                                 y3="0.011881"
                                 z3="-1.466292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.640757"
                                 y3="-0.207741"
                                 z3="1.020545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.598348"
                                 y3="0.791684"
                                 z3="-0.45138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.123588"
                                 y3="0.351825"
                                 z3="-0.338747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.744761"
                                 y3="-1.572049"
                                 z3="0.326166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.27215"
                                 y3="1.842286"
                                 z3="-1.542933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.088295"
                                 y3="1.485921"
                                 z3="0.84414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.712668"
                                 y3="-2.389851"
                                 z3="-0.550469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.156566"
                                 y3="-1.169762"
                                 z3="0.145994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.22697"
                                 y3="1.561655"
                                 z3="0.45382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.435311"
                                 y3="0.279814"
                                 z3="1.663591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.985521"
                                 y3="-0.387242"
                                 z3="-1.259789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.706013"
                                 y3="1.617828"
                                 z3="-1.047183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.994427"
                                 y3="0.248321"
                                 z3="-1.932163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.870975"
                                 y3="-0.167265"
                                 z3="2.314516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.222248"
                                 y3="1.379202"
                                 z3="1.50783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.454651"
                                 y3="0.456237"
                                 z3="-2.424333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.097876"
                                 y3="-1.088354"
                                 z3="-1.613946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.647151"
                                 y3="-1.317227"
                                 z3="0.977889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.342023"
                                 y3="0.084732"
                                 z3="1.826695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.441419"
                                 y3="0.180386"
                                 z3="-0.835123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.127838"
                                 y3="-0.046694"
                                 z3="-0.58291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.224702"
                                 y3="1.454703"
                                 z3="-0.263515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.791957"
                                 y3="-2.143101"
                                 z3="0.418014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.40823"
                                 y3="2.4703"
                                 z3="-1.251907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.027903"
                                 y3="1.360411"
                                 z3="-2.509096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.132673"
                                 y3="2.517779"
                                 z3="-1.706877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.325025"
                                 y3="2.18222"
                                 z3="1.239284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.310202"
                                 y3="0.742227"
                                 z3="1.626031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.000458"
                                 y3="2.078165"
                                 z3="0.638027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.712472"
                                 y3="-1.923196"
                                 z3="-0.58193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.831005"
                                 y3="-3.417632"
                                 z3="-0.155219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.332657"
                                 y3="-2.472667"
                                 z3="-1.585916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.510357"
                                 y3="-2.279596"
                                 z3="2.067993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                        </bondArray>
                        <formula concise="C13H26O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.13849999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H26O/c1-10(2)13(11(3)14)9-12-7-5-4-6-8-12/h10-14H,4-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,10,7,8,5,6,3,9,11,2,4,1/E:(1,2)(5,6)(7,8)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s6;s4;s7s8;s1s4;s9;s9;s11;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.015699 0.000000 2.992585 1.552768 0.000000 2.461388 2.619169 1.557828 0.000000 5.244044 1.551654 2.572479 3.270747 0.000000 4.827354 1.551209 2.560828 3.956094 2.536912 0.000000 6.432546 2.573334 3.954418 4.667702 1.547548 2.979145 0.000000 6.102040 2.574946 3.948210 5.177267 2.975871 1.548232 2.550217 0.000000 3.066931 3.945708 2.611864 1.567709 4.355658 5.163057 5.859995 6.487823 0.000000 6.964683 3.015359 4.449877 5.529574 2.552821 2.558489 1.547183 1.547228 6.737254 0.000000 1.484823 3.304872 2.551607 1.553606 4.272525 4.486392 5.421186 5.598866 2.630670 6.211354 0.000000 4.567989 4.334593 3.262911 2.559085 4.208942 5.563335 5.695027 6.762877 1.549728 6.676601 3.928022 0.000000 3.094301 4.591562 3.050013 2.616645 5.262699 5.458419 6.786448 6.941163 1.549318 7.395718 3.380024 2.547785 0.000000 2.484914 4.615102 3.951589 2.605230 5.307165 5.915453 6.374088 6.898964 3.185130 7.368583 1.540822 4.369213 4.136138 0.000000 3.798982 1.114321 2.184651 2.753135 2.168276 2.162140 2.802048 2.803842 4.278260 3.369484 2.934620 4.866313 5.055582 4.116388 0.000000 3.814868 2.165794 1.108705 2.195677 2.697152 2.898863 4.158359 4.290833 2.652485 4.584671 3.484263 2.872027 2.888817 4.775112 3.077266 0.000000 2.508168 2.190975 1.107240 2.174147 3.510662 2.662899 4.744404 4.155183 3.068199 4.979769 2.633014 4.012118 3.027296 4.149160 2.634093 1.774843 0.000000 3.381796 2.662843 2.173394 1.112986 2.831815 4.184041 4.130207 5.160871 2.155134 5.243809 2.120251 2.589668 3.515240 2.737995 2.679011 2.703711 3.048581 0.000000 5.712131 2.174112 2.785179 3.657784 1.111380 2.798753 2.180492 3.369189 4.423236 2.819453 4.895839 4.015212 5.155569 5.986064 3.081594 2.447976 3.704571 3.363014 0.000000 5.166011 2.199729 2.811614 2.945219 1.107982 3.507543 2.188997 3.991183 3.923773 3.513024 3.989605 3.655510 5.090003 4.755164 2.521108 2.984891 3.869701 2.185457 1.779071 0.000000 4.399323 2.188286 2.786388 4.135638 3.500704 1.108369 3.985860 2.192744 5.342716 3.519023 4.358956 6.006970 5.430413 5.844468 2.493565 3.294348 2.437732 4.580788 3.809828 4.356068 0.000000 5.312090 2.178621 2.771026 4.294868 2.813866 1.111268 3.394293 2.183576 5.236585 2.842612 5.083638 5.451717 5.352919 6.541846 3.080177 2.672619 2.880197 4.590188 2.617543 3.823609 1.779240 0.000000 7.315919 3.530703 4.758860 5.341903 2.191811 3.985732 1.107779 3.513216 6.375254 2.192726 6.221983 5.957705 7.386021 7.046092 3.812040 4.802088 5.645711 4.667199 2.510691 2.517571 5.035223 4.222865 0.000000 6.341954 2.848561 4.279972 4.772360 2.181923 3.389320 1.110322 2.830325 6.110079 2.179985 5.239192 6.118078 7.137072 6.048744 2.621584 4.727875 5.009745 4.158259 3.095468 2.512461 4.217405 4.074438 1.780387 0.000000 5.998568 2.855880 4.280085 5.298253 3.394228 2.180626 2.831654 1.110324 6.745115 2.178591 5.437131 7.167649 7.296695 6.628250 2.629983 4.855041 4.437029 5.228166 4.059985 4.237486 2.502756 3.095467 3.841529 2.659266 0.000000 6.813367 3.531053 4.747620 6.089959 3.979292 2.191530 3.513119 1.107787 7.338812 2.192759 6.484246 7.628281 7.624852 7.844943 3.813876 4.994175 4.784097 6.175101 4.190239 5.036087 2.531314 2.504151 4.358519 3.842140 1.780115 0.000000 3.178497 4.762289 3.528374 2.173834 5.156543 6.062768 6.594025 7.331532 1.109826 7.583212 2.701531 2.151766 2.156164 2.686675 4.891519 3.728533 3.910261 2.556165 5.348576 4.569994 6.185678 6.245295 7.082193 6.706612 7.468446 8.226566 0.000000 7.890276 4.019904 5.505214 6.518207 3.516120 3.519389 2.194206 2.192810 7.772653 1.107678 7.098292 7.697383 8.478810 8.183213 4.190893 5.686437 6.008494 6.160138 3.833415 4.358050 4.360822 3.853158 2.538372 2.503764 2.498556 2.537907 8.575975 0.000000 7.387257 3.426158 4.640194 5.836394 2.830361 2.841174 2.179084 2.180257 6.857762 1.110056 6.718887 6.632964 7.396472 7.936627 4.058198 4.510365 5.177820 5.615314 2.642828 3.830721 3.849293 2.674544 2.501809 3.092012 3.091641 2.501912 7.792306 1.780972 0.000000 2.117285 2.882887 2.670926 2.159627 3.947079 3.969573 4.847604 4.874178 3.554132 5.564164 1.114617 4.681837 4.315617 2.165173 2.195023 3.747761 2.747576 2.436294 4.746709 3.799131 3.819929 4.762326 5.733164 4.513552 4.549858 5.771081 3.740133 6.359304 6.210921 0.000000 4.932759 3.921857 2.971457 2.829570 3.675483 4.970705 5.157146 6.150464 2.207935 5.993564 4.352488 1.107003 2.860950 5.080811 4.667157 2.265064 3.774245 2.888649 3.235294 3.342559 5.516277 4.689031 5.392462 5.753267 6.698823 6.945080 3.090513 7.035837 5.808466 4.944886 0.000000 5.023817 4.464044 3.696806 2.812735 4.067115 5.838188 5.422969 6.859386 2.209763 6.600644 4.088790 1.106947 3.519144 4.285976 4.857172 3.473144 4.595145 2.387806 4.018157 3.271708 6.387666 5.848062 5.557258 5.750770 7.178792 7.810403 2.488508 7.542862 6.644290 4.729707 1.787840 0.000000 5.239219 5.397059 4.237452 3.529367 5.264194 6.553821 6.740579 7.794013 2.200268 7.695223 4.773495 1.106195 2.752161 5.059498 5.952198 3.745116 4.862541 3.639958 4.965681 4.715310 6.958273 6.348691 6.939563 7.199484 8.239008 8.618406 2.513699 8.722148 7.572608 5.631866 1.784084 1.789853 0.000000 3.597747 4.289952 2.789954 2.937773 4.952233 4.919936 6.456053 6.430421 2.206046 6.886591 3.907048 2.803405 1.106143 4.925172 4.955052 2.324627 2.714812 3.826457 4.668590 4.981647 4.927740 4.625435 7.057320 6.945893 6.926857 7.013846 3.091414 7.989594 6.759187 4.661886 2.670119 3.848896 3.073233 0.000000 2.354155 4.779814 3.264620 2.837161 5.713573 5.546141 7.172552 7.041653 2.196547 7.698961 3.081579 3.511412 1.101670 3.860584 5.079196 3.398803 2.912084 3.873990 5.751101 5.606649 5.305260 5.570252 7.889897 7.410259 7.284655 7.683041 2.527877 8.757987 7.800819 4.015717 3.858272 4.373296 3.780526 1.787100 0.000000 3.996607 5.630065 4.105822 3.564429 6.164483 6.505978 7.707203 7.984977 2.192659 8.362683 4.302266 2.792718 1.106922 4.799385 6.114411 3.813126 4.122635 4.332411 5.967885 5.907883 6.505866 6.321960 8.221153 8.092254 8.374373 8.659313 2.466629 9.451534 8.297876 5.306785 3.231914 3.782926 2.538678 1.783091 1.799260 0.000000 2.721359 5.310463 4.383519 2.935988 5.954933 6.609411 7.156225 7.718853 2.937497 8.163253 2.195411 4.144503 3.747713 1.103796 4.980469 5.036436 4.542621 3.202329 6.489629 5.356633 6.530511 7.105901 7.773275 6.938505 7.547469 8.643387 2.136032 9.037275 8.631936 3.094779 5.006117 4.163390 4.617784 4.700667 3.484450 4.193104 0.000000 2.790779 5.255214 4.731646 3.555652 6.069692 6.431169 6.992632 7.319120 4.226131 7.912576 2.194957 5.468529 5.010963 1.107502 4.587414 5.652011 4.766396 3.716066 6.836373 5.588441 6.226804 7.163150 7.724326 6.534910 6.903777 8.224772 3.712224 8.653862 8.575219 2.471992 6.155872 5.386595 6.142292 5.793013 4.550484 5.674561 1.786730 0.000000 3.448379 4.644465 4.217364 2.829311 5.034587 6.071951 5.993377 6.899652 3.466086 7.156555 2.193808 4.315591 4.706015 1.106082 4.107524 4.987003 4.662121 2.504023 5.773494 4.311978 6.180515 6.719771 6.540211 5.604266 6.608044 7.920704 2.971823 7.908878 7.757057 2.549138 5.039747 3.954443 5.055612 5.445162 4.648413 5.332687 1.792706 1.785554 0.000000 0.990670 4.689505 3.861274 3.324246 5.967682 5.415532 7.031702 6.574643 3.973379 7.531666 2.029956 5.485020 4.001368 2.628579 4.286273 4.751276 3.319629 4.120711 6.532382 5.888559 4.870194 6.008172 7.952804 6.813810 6.326878 7.252819 3.917457 8.387798 8.046238 2.386202 5.898977 5.867892 6.136100 4.541906 3.156976 4.822373 2.931585 2.518057 3.663319 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H26O</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="2.352654"
                                 y3="-1.892103"
                                 z3="-0.740192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.255883"
                                 y3="-0.233517"
                                 z3="-0.145722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.138507"
                                 y3="0.121106"
                                 z3="-0.729679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.306144"
                                 y3="0.077646"
                                 z3="0.300644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.826703"
                                 y3="0.914266"
                                 z3="0.72857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.263113"
                                 y3="-0.582677"
                                 z3="-1.272587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.226566"
                                 y3="0.578219"
                                 z3="1.296339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.67088"
                                 y3="-0.916613"
                                 z3="-0.721498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.459903"
                                 y3="1.088132"
                                 z3="-0.024116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.219654"
                                 y3="0.22836"
                                 z3="0.162695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.766383"
                                 y3="-1.388746"
                                 z3="0.527726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.045308"
                                 y3="2.526464"
                                 z3="0.377095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.940534"
                                 y3="1.050189"
                                 z3="-1.496509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.758384"
                                 y3="-1.578951"
                                 z3="1.691293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.157166"
                                 y3="-1.135471"
                                 z3="0.501151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.07082"
                                 y3="1.133933"
                                 z3="-1.175578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.384343"
                                 y3="-0.570471"
                                 z3="-1.558695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.899359"
                                 y3="0.390373"
                                 z3="1.288301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.899128"
                                 y3="1.828565"
                                 z3="0.100893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.130728"
                                 y3="1.153865"
                                 z3="1.556721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.874664"
                                 y3="-1.432745"
                                 z3="-1.868383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.336271"
                                 y3="0.28281"
                                 z3="-1.965766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.610475"
                                 y3="1.428374"
                                 z3="1.893855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.143395"
                                 y3="-0.287122"
                                 z3="1.987052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.613161"
                                 y3="-1.845474"
                                 z3="-0.115936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.367694"
                                 y3="-1.123392"
                                 z3="-1.557492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.327544"
                                 y3="0.81444"
                                 z3="0.611497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.204564"
                                 y3="-0.051463"
                                 z3="0.585308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.383458"
                                 y3="1.128073"
                                 z3="-0.466519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.851368"
                                 y3="-1.985201"
                                 z3="0.749898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.153556"
                                 y3="2.860644"
                                 z3="-0.187313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.805655"
                                 y3="2.593147"
                                 z3="1.455729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.86029"
                                 y3="3.243465"
                                 z3="0.164061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.147824"
                                 y3="1.395896"
                                 z3="-2.186182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.225263"
                                 y3="0.026745"
                                 z3="-1.788344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.810883"
                                 y3="1.720752"
                                 z3="-1.6311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.727949"
                                 y3="-1.099871"
                                 z3="1.470403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.946754"
                                 y3="-2.654236"
                                 z3="1.877946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.358068"
                                 y3="-1.143565"
                                 z3="2.625961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.615622"
                                 y3="-2.838515"
                                 z3="-0.611433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                        </bondArray>
                        <formula concise="C13H26O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.13849999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H26O/c1-10(2)13(11(3)14)9-12-7-5-4-6-8-12/h10-14H,4-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,10,7,8,5,6,3,9,11,2,4,1/E:(1,2)(5,6)(7,8)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s6;s4;s7s8;s1s4;s9;s9;s11;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0038711 0.3410401 0.3141581</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= 9316 NPrTT= 45522 LenC2= 8726 LenP2D= 28551.</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= 192 RedAO= T EigKep= 1.54D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 189 189 189 189 189 MxSgAt= 40 MxSgA2= 40.</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">-584.977007776217</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.082376034975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105368258759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.383227075826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.300851040851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.388712806447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005485730621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.393862585497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005149779051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.393980031538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117446041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.393989988588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009957050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.394028320439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038331851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.394028569817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.394028567339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.394028596113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.394028597197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.394028597293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.394028597271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-585.394028597</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.821178610558e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.331563874568e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.178369326022e+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=175378942.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131854 IEndB=      131854 NGot=   939524096 MDV=   767739587</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739587 LenY=   767702282</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=  18528 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523500 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=175258561.</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= 18528 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 7.62D-15 1.00D-09 XBig12= 1.17D+02 1.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 7.62D-15 1.00D-09 XBig12= 9.06D+00 3.44D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 7.62D-15 1.00D-09 XBig12= 2.18D-02 1.11D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 7.62D-15 1.00D-09 XBig12= 3.84D-06 1.37D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 7.62D-15 1.00D-09 XBig12= 1.27D-10 7.79D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.62D-15 1.00D-09 XBig12= 4.04D-15 4.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 526 with 123 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 141.25 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">158.683 0.284 135.720 -0.798 1.103 129.343</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">217.415 -2.143 219.941 -2.185 -1.408 217.661</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">PT2597.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-20T04:52:45.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.75090 -9.94428 -9.88994 -9.88852 -9.88662 -9.88662 -9.88161 -9.88100 -9.88088 -9.87879 -9.87786 -9.87165 -9.87091 -9.85716 -0.91663 -0.74714 -0.72625 -0.67886 -0.67326 -0.65549 -0.62442 -0.59540 -0.56866 -0.53664 -0.53117 -0.51102 -0.48268 -0.47130 -0.44198 -0.41465 -0.40071 -0.39695 -0.38050 -0.37621 -0.36975 -0.36618 -0.36245 -0.34981 -0.33857 -0.33065 -0.32307 -0.31930 -0.31245 -0.30567 -0.29964 -0.28955 -0.28634 -0.28349 -0.27678 -0.26629 -0.26298 -0.26032 -0.24635 -0.24203 -0.23775 -0.20959</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">0.04243 0.08367 0.09322 0.09622 0.09804 0.10562 0.11470 0.11816 0.11967 0.12654 0.12810 0.13161 0.14085 0.14508 0.14832 0.15668 0.16397 0.16661 0.17061 0.17299 0.17586 0.18275 0.19090 0.19318 0.19953 0.20266 0.20459 0.20843 0.21105 0.21517 0.22192 0.22716 0.23227 0.23290 0.24204 0.24908 0.26007 0.26254 0.26901 0.27392 0.28542 0.28927 0.30515 0.30698 0.31522 0.32770 0.33263 0.34044 0.35033 0.35403 0.36027 0.36597 0.37548 0.38342 0.39125 0.40184 0.41290 0.42353 0.43204 0.43917 0.45878 0.46753 0.47219 0.47902 0.48537 0.50838 0.51700 0.52340 0.54302 0.55227 0.55432 0.57997 0.59144 0.61540 0.65237 0.67170 0.70233 0.72049 0.75856 0.76676 0.82435 0.83888 0.86155 0.89121 0.89605 0.91393 0.93408 0.95518 0.96432 0.97092 0.99781 1.00649 1.01432 1.03262 1.03985 1.05708 1.06976 1.07885 1.09944 1.11235 1.11656 1.12799 1.14250 1.15457 1.16910 1.17771 1.18992 1.19880 1.20968 1.22587 1.25287 1.25602 1.26589 1.29749 1.31968 1.36954 1.39760 1.42372 1.44490 1.49414 1.54022 1.71190 22.45953 22.50892 22.57485 22.60418 22.61668 22.63920 22.66037 22.68102 22.68723 22.70198 22.70555 22.72809 22.74430 41.50943</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.468663 0.020630 -0.509438 0.061883 -0.432604 -0.455817 -0.404007 -0.403084 -0.097523 -0.383721 -0.107075 -0.722865 -0.725900 -0.729969 0.176897 0.189429 0.235516 0.162493 0.185652 0.193604 0.200281 0.189625 0.195229 0.188018 0.189015 0.195060 0.189394 0.196808 0.187767 0.188634 0.212395 0.205395 0.212362 0.208045 0.269326 0.194154 0.233937 0.204855 0.216440 0.337823</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.130840 0.197527 -0.084493 0.224376 -0.053348 -0.065912 -0.020760 -0.019009 0.091871 0.000854 0.081559 -0.092713 -0.054374 -0.074737</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">-3.56660777e-02 -4.89426945e-01 6.03384691e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.58683105e+02 2.83674241e-01 1.35720421e+02 -7.98081602e-01 1.10306300e+00 1.29342970e+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">-6.6817 -0.0003 0.0006 0.0007 9.9339 13.9537 32.5943 43.8158 50.7577</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">31.5603 43.7832 50.1542 72.7080 112.8757 151.8478 166.0003 205.1162 210.7549 219.8186 229.5773 235.6013 251.4542 272.8412 290.5112 310.5203 333.5433 371.9395 386.0513 416.9343 435.9371 439.8541 489.7915 504.0158 564.0391 626.9811 735.7504 775.4995 784.9216 831.7776 838.4248 843.9082 885.8961 888.0067 906.5197 916.9300 935.7100 953.5370 956.1920 974.8920 1002.7000 1017.2065 1045.4684 1050.2496 1052.4940 1075.5708 1082.2894 1099.2140 1114.3079 1117.7798 1143.8317 1149.9265 1178.1726 1184.9266 1206.1345 1217.4207 1241.5556 1252.9482 1258.6667 1265.5479 1291.8266 1292.4622 1306.4053 1317.5720 1329.1058 1331.1588 1336.4914 1339.2212 1339.6525 1348.7667 1354.2941 1355.7958 1374.3733 1380.5787 1385.4660 1395.8118 1454.6815 1458.9323 1459.5948 1462.7072 1464.9175 1466.6911 1471.3133 1473.5733 1476.3220 1478.7727 1481.7937 1496.4688 2916.6589 2921.1850 2946.4862 2949.2364 2954.2711 2959.7624 2960.2897 2963.2490 2964.2168 2972.4758 2974.3648 2975.2541 2977.6506 3012.8244 3017.8933 3022.1916 3023.3184 3032.8930 3037.1532 3054.9268 3059.5015 3061.0575 3064.5566 3088.7064 3103.9474 3555.3521</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">3.0920 2.9439 3.2087 2.6823 2.8415 3.0415 2.6825 1.0940 1.9074 1.5138 1.2051 1.7162 2.4981 1.0665 2.7533 2.1577 2.1643 2.1697 2.6016 2.2430 2.4258 2.9576 2.4353 1.9539 2.3497 2.5240 2.8942 1.5708 2.3062 2.3274 1.7126 2.5225 1.9443 1.6123 1.6986 1.2140 1.7723 2.2433 1.5685 1.5490 2.1502 2.0706 1.6747 1.6083 1.1116 1.4922 2.0457 2.3263 2.2771 1.9071 2.1706 1.8839 1.8084 1.6959 1.3121 1.2989 1.3395 1.2459 1.2557 1.3209 1.2522 1.2774 1.2731 1.3186 1.3520 1.3891 1.5375 1.5140 1.4659 1.5289 1.5149 1.3907 1.2629 1.3895 1.2399 1.2271 1.0861 1.0863 1.0888 1.0705 1.0789 1.0584 1.0615 1.0830 1.0555 1.0643 1.0495 1.0529 1.0828 1.0809 1.0803 1.0624 1.0618 1.0620 1.0619 1.0650 1.0359 1.0709 1.0485 1.0514 1.0465 1.0963 1.0996 1.0940 1.1024 1.1012 1.1030 1.0991 1.0986 1.0982 1.0986 1.0985 1.0985 1.0661</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.1892 0.9308 0.0003 0.6445 1.2583 0.0727 0.0628 0.3556 1.5675 1.4705 0.2207 6.5828 2.5887 124.7457 3.0939 2.4019 0.3146 1.4771 3.5016 1.0136 0.9053 2.4205 4.6123 0.2980 6.6105 4.8195 1.0187 0.4157 1.6199 2.1481 8.8253 13.7364 28.1092 4.2334 0.6981 2.1913 9.9975 5.1914 1.2293 14.8137 5.1143 8.4468 17.8781 11.4491 3.4929 2.9250 16.1040 3.0634 0.1805 2.4271 17.6833 6.9449 4.3413 13.2401 12.6253 7.6253 6.5385 0.2542 2.7052 10.0823 3.2552 5.1905 2.0690 4.2995 3.2306 0.4073 1.3154 1.1630 0.1722 1.9793 2.3415 2.2863 12.5640 8.1561 21.5898 26.5687 2.5183 5.7991 9.3850 0.1617 15.2821 13.1964 2.0339 4.3608 3.2102 11.8598 14.0175 16.1780 40.0053 27.6921 32.8567 26.1503 54.6299 30.1346 31.0053 35.1111 34.1248 6.4131 2.1148 77.7486 57.3055 92.4693 40.4453 62.0643 16.7364 18.8387 146.5720 11.1720 49.5411 48.1539 98.4346 36.6769 11.3682 3.1936</array>
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                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.13849999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H26O/c1-10(2)13(11(3)14)9-12-7-5-4-6-8-12/h10-14H,4-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,10,7,8,5,6,3,9,11,2,4,1/E:(1,2)(5,6)(7,8)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s6;s4;s7s8;s1s4;s9;s9;s11;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
