<?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-KIMIK2152</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000110534</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.0003"
                        y3="-0.3245"
                        z3="0.0000"/>
                  <atom elementType="C" id="a2" x3="7.1139" y3="0.6865" z3="0.1347"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-7.1139"
                        y3="0.6866"
                        z3="-0.1347"/>
                  <atom elementType="C"
                        id="a4"
                        x3="8.4236"
                        y3="-0.0907"
                        z3="-0.0261"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-8.4236"
                        y3="-0.0907"
                        z3="0.0261"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.8879"
                        y3="-0.2146"
                        z3="0.3030"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.8879"
                        y3="-0.2145"
                        z3="-0.3031"/>
                  <atom elementType="C"
                        id="a8"
                        x3="9.6512"
                        y3="0.8098"
                        z3="-0.1691"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-9.6513"
                        y3="0.8096"
                        z3="0.1692"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.6120"
                        y3="0.6145"
                        z3="0.4717"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.6120"
                        y3="0.6147"
                        z3="-0.4717"/>
                  <atom elementType="C"
                        id="a12"
                        x3="10.9140"
                        y3="-0.0071"
                        z3="-0.3985"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-10.9139"
                        y3="-0.0073"
                        z3="0.3985"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.4031"
                        y3="-0.2663"
                        z3="0.5995"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4031"
                        y3="-0.2661"
                        z3="-0.5994"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.3711"
                        y3="-0.2460"
                        z3="-0.2566"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.3711"
                        y3="-0.2458"
                        z3="0.2566"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.1683"
                        y3="-1.1243"
                        z3="-0.1265"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.1682"
                        y3="-1.1240"
                        z3="0.1264"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.9718"
                        y3="1.3323"
                        z3="-0.7408"/>
                  <atom elementType="H"
                        id="a21"
                        x3="7.1970"
                        y3="1.3483"
                        z3="1.0059"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-6.9718"
                        y3="1.3322"
                        z3="0.7409"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-7.1971"
                        y3="1.3485"
                        z3="-1.0058"/>
                  <atom elementType="H"
                        id="a24"
                        x3="8.5595"
                        y3="-0.7504"
                        z3="0.8399"/>
                  <atom elementType="H"
                        id="a25"
                        x3="8.3445"
                        y3="-0.7390"
                        z3="-0.9077"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-8.5594"
                        y3="-0.7504"
                        z3="-0.8400"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-8.3444"
                        y3="-0.7392"
                        z3="0.9076"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.0286"
                        y3="-0.8649"
                        z3="1.1755"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.7952"
                        y3="-0.8683"
                        z3="-0.5734"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.0285"
                        y3="-0.8646"
                        z3="-1.1757"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.7952"
                        y3="-0.8685"
                        z3="0.5731"/>
                  <atom elementType="H"
                        id="a32"
                        x3="9.7708"
                        y3="1.4200"
                        z3="0.7333"/>
                  <atom elementType="H"
                        id="a33"
                        x3="9.5108"
                        y3="1.4977"
                        z3="-1.0108"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-9.7709"
                        y3="1.4200"
                        z3="-0.7332"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-9.5109"
                        y3="1.4975"
                        z3="1.0109"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.6887"
                        y3="1.2334"
                        z3="1.3737"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.5031"
                        y3="1.3010"
                        z3="-0.3768"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.6886"
                        y3="1.2337"
                        z3="-1.3735"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.5031"
                        y3="1.3011"
                        z3="0.3770"/>
                  <atom elementType="H"
                        id="a40"
                        x3="10.8362"
                        y3="-0.6015"
                        z3="-1.3145"/>
                  <atom elementType="H"
                        id="a41"
                        x3="11.0981"
                        y3="-0.6876"
                        z3="0.4389"/>
                  <atom elementType="H"
                        id="a42"
                        x3="11.7804"
                        y3="0.6546"
                        z3="-0.4956"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-10.8361"
                        y3="-0.6018"
                        z3="1.3144"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-11.0981"
                        y3="-0.6878"
                        z3="-0.4389"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-11.7804"
                        y3="0.6542"
                        z3="0.4958"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.3803"
                        y3="-0.9451"
                        z3="1.4486"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.3802"
                        y3="-0.9448"
                        z3="-1.4486"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.3913"
                        y3="0.4342"
                        z3="-1.1043"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.3913"
                        y3="0.4344"
                        z3="1.1044"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.2547"
                        y3="-1.7858"
                        z3="0.7439"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.0896"
                        y3="-1.7465"
                        z3="-1.0257"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.2549"
                        y3="-1.7855"
                        z3="-0.7439"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.0897"
                        y3="-1.7464"
                        z3="1.0255"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a19 a53" order="S"/>
               </bondArray>
               <formula concise="C 18 H 34 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1919999999999</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/C18H34O/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,8,9,4,5,2,3,6,7,10,11,14,15,16,17,18,19,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.3,16.3/rA:53OCCCCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s15;s1s16;s1s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;/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-12181.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=000110534.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000110534</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="53">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">18 19 4 6 20 21 5 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 40 41 42 43 44 45 16 46 17 47 18 48 19 49 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4217 1.421 1.5314 1.5308 1.0972 1.0972 1.5315 1.5308 1.0971 1.0972 1.5292 1.0971 1.0972 1.5291 1.0972 1.0972 1.5309 1.0972 1.0973 1.531 1.0972 1.0973 1.5214 1.0959 1.0961 1.5212 1.096 1.0961 1.5012 1.0966 1.0969 1.5012 1.0965 1.0969 1.0947 1.0946 1.0945 1.0947 1.0946 1.0945 1.341 1.0873 1.341 1.0873 1.495 1.087 1.495 1.0871 1.0967 1.0963 1.0966 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">18 4 4 4 6 6 20 5 5 5 7 7 22 2 2 2 8 8 24 3 3 3 9 9 26 2 2 2 10 10 28 3 3 3 11 11 30 4 4 4 12 12 32 5 5 5 13 13 34 6 6 6 14 14 36 7 7 7 15 15 38 8 8 8 40 40 41 9 9 9 43 43 44 10 10 16 11 11 17 14 14 18 15 15 19 1 1 1 16 16 50 1 1 1 17 17 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 16 46 46 17 47 47 18 48 48 19 49 49 16 50 51 50 51 51 17 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">111.5286 113.437 109.0082 108.948 109.2982 109.1723 106.7609 113.434 109.0043 108.9475 109.296 109.1775 106.7657 113.4235 109.1611 108.8198 109.1763 109.3112 106.7316 113.4288 109.1563 108.821 109.1783 109.3146 106.7237 111.1488 109.4871 109.3012 109.8897 109.8916 107.0296 111.1456 109.4896 109.3085 109.8844 109.8976 107.0221 111.3611 109.7857 109.7895 109.4237 109.1183 107.2693 111.3656 109.7833 109.7874 109.4276 109.1227 107.2606 111.2702 109.7548 109.6609 108.5083 110.6788 106.8585 111.2665 109.7618 109.66 108.5135 110.6716 106.8585 111.0217 110.9806 110.2311 108.3317 108.0765 108.0941 111.0243 110.9893 110.2397 108.3247 108.0664 108.0905 123.8136 116.7217 119.4618 123.819 116.7199 119.458 123.6898 119.5381 116.7707 123.692 119.5373 116.7693 109.7885 109.4797 109.466 111.1036 108.6509 108.3189 109.788 109.4989 109.4826 111.0907 108.643 108.3043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">19 19 19 18 18 18 6 6 6 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 36 36 37 37 7 7 38 38 39 39 10 10 46 46 11 11 47 47 14 14 14 48 48 48 15 15 15 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">18 18 18 19 19 19 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">16 50 51 17 52 53 8 24 25 8 24 25 8 24 25 10 28 29 10 28 29 10 28 29 9 26 27 9 26 27 9 26 27 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 16 46 16 46 16 46 17 47 17 47 17 47 18 48 18 48 19 49 19 49 1 50 51 1 50 51 1 52 53 1 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-179.9969 -57.7784 60.8171 -179.9994 -57.7848 60.8144 -178.9673 -56.9952 59.135 59.0061 -179.0218 -62.8916 -57.1458 64.8263 -179.0434 179.4892 57.8993 -59.043 -58.6457 179.7643 62.8221 57.7928 -63.7971 179.2606 -178.9668 -56.9921 59.1267 59.0142 -179.0111 -62.8923 -57.141 64.8338 -179.0475 179.4931 57.9102 -59.0287 -58.6504 179.7667 62.8278 57.7956 -63.7872 179.2739 -177.026 61.6294 -56.0633 61.0103 -60.3342 -178.027 -55.4027 -176.7472 65.5601 -177.0285 61.6208 -56.0587 61.009 -60.3418 -178.0212 -55.3975 -176.7483 65.5723 178.4523 -61.4317 55.6675 -60.1931 59.9229 177.0221 57.3303 177.4463 -65.4546 178.4443 -61.431 55.6717 -60.2036 59.9211 177.0238 57.3111 177.4358 -65.4615 60.4137 -60.1328 -179.8573 -178.0309 61.4226 -58.3019 -60.9411 178.5124 58.7879 60.4125 -60.1327 -179.8639 -178.0297 61.4251 -58.306 -60.9456 178.5092 58.7781 -119.1666 61.4594 119.9829 -59.3912 3.0312 -176.3428 -119.1734 61.4679 119.9662 -59.3924 3.0156 -176.343 -179.9868 0.4655 -0.6289 179.8234 -179.9763 0.4744 -0.6343 179.8164 120.4243 -0.8233 -119.8907 -60.0165 178.736 59.6685 120.425 -0.8379 -119.8748 -60.0142 178.7228 59.686</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">287</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</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">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 16653 NPrTT= 81504 LenC2= 10413 LenP2D= 32085.</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= 258 RedAO= T EigKep= 1.64D-03 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 287</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="153">0.00142 0.00291 0.00334 0.00350 0.00356 0.00358 0.00375 0.00380 0.00415 0.00484 0.00487 0.00727 0.00750 0.00832 0.01015 0.01409 0.01625 0.01664 0.01691 0.01950 0.02869 0.03386 0.03453 0.03460 0.03464 0.03492 0.03507 0.03544 0.03551 0.03628 0.04075 0.04146 0.04796 0.04805 0.04813 0.04816 0.04820 0.04855 0.04862 0.04868 0.05445 0.05467 0.05533 0.05536 0.05612 0.05624 0.06585 0.06663 0.07087 0.07421 0.08358 0.08374 0.08433 0.08435 0.08447 0.08449 0.08449 0.08460 0.09454 0.09536 0.11079 0.11362 0.12222 0.12262 0.12269 0.12276 0.12287 0.12288 0.12293 0.12341 0.12911 0.13019 0.13815 0.13852 0.15860 0.15918 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16042 0.16120 0.20535 0.21768 0.21901 0.21902 0.21908 0.21908 0.21919 0.21936 0.21959 0.22000 0.22000 0.22014 0.22021 0.22187 0.22277 0.23763 0.25400 0.29022 0.29291 0.29332 0.29335 0.29348 0.29502 0.29527 0.29799 0.30242 0.30603 0.31307 0.32253 0.32761 0.32905 0.33900 0.33985 0.33991 0.33992 0.33993 0.33995 0.33997 0.33998 0.34001 0.34004 0.34007 0.34022 0.34030 0.34050 0.34058 0.34066 0.34076 0.34093 0.34093 0.34120 0.34129 0.34139 0.34143 0.34254 0.34274 0.34282 0.34283 0.34299 0.34330 0.34952 0.35123 0.35142 0.35153 0.36952 0.40930 0.42257 0.56983 0.58375</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.26031259D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00120897 0.00000146 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000054 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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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">0.000063 0.000007 0.004805 0.001209</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">-6.891166e-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="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">18 19 4 6 20 21 5 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 40 41 42 43 44 45 16 46 17 47 18 48 19 49 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4764 1.4764 1.5453 1.5452 1.1102 1.1104 1.5453 1.5452 1.1102 1.1104 1.5461 1.1103 1.1102 1.5461 1.1103 1.1102 1.5531 1.11 1.1085 1.5531 1.11 1.1085 1.5441 1.1093 1.1093 1.5441 1.1093 1.1093 1.5128 1.111 1.1076 1.5128 1.111 1.1076 1.1065 1.1065 1.1057 1.1065 1.1065 1.1057 1.3579 1.103 1.3579 1.103 1.5046 1.0993 1.5046 1.0993 1.1132 1.1161 1.1132 1.1161</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">18 4 4 4 6 6 20 5 5 5 7 7 22 2 2 2 8 8 24 3 3 3 9 9 26 2 2 2 10 10 28 3 3 3 11 11 30 4 4 4 12 12 32 5 5 5 13 13 34 6 6 6 14 14 36 7 7 7 15 15 38 8 8 8 40 40 41 9 9 9 43 43 44 10 10 16 11 11 17 14 14 18 15 15 19 1 1 1 16 16 50 1 1 1 17 17 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 16 46 46 17 47 47 18 48 48 19 49 49 16 50 51 50 51 51 17 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">111.5754 113.2793 109.2695 109.3164 109.2833 109.2466 106.2013 113.2793 109.2695 109.3165 109.2834 109.2465 106.2013 113.262 109.3904 109.3285 109.195 109.2117 106.2103 113.2621 109.3904 109.3284 109.195 109.2117 106.2103 112.7559 109.3684 109.7673 109.36 109.0272 106.3587 112.756 109.3683 109.7673 109.36 109.0271 106.3587 112.9694 109.1497 109.1326 109.5488 109.582 106.2337 112.9694 109.1497 109.1327 109.5488 109.582 106.2337 113.1332 108.1908 109.459 109.2724 109.8488 106.7222 113.1331 108.1909 109.459 109.2723 109.8488 106.7223 110.9633 110.9596 111.5622 107.5834 107.802 107.7999 110.9632 110.9596 111.5622 107.5834 107.802 107.7999 125.277 115.8892 118.8313 125.2772 115.889 118.8313 124.4664 120.2207 115.3107 124.4665 120.2208 115.3105 108.1111 110.4823 108.7666 110.946 110.6257 107.8947 108.1112 110.4825 108.7666 110.946 110.6255 107.8946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">19 19 19 18 18 18 6 6 6 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 36 36 37 37 7 7 38 38 39 39 10 10 46 46 11 11 47 47 14 14 14 48 48 48 15 15 15 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">18 18 18 19 19 19 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">16 50 51 17 52 53 8 24 25 8 24 25 8 24 25 10 28 29 10 28 29 10 28 29 9 26 27 9 26 27 9 26 27 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 16 46 16 46 16 46 17 47 17 47 17 47 18 48 18 48 19 49 19 49 1 50 51 1 50 51 1 52 53 1 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">175.5137 -62.9073 55.344 175.5091 -62.9117 55.3396 -179.5163 -57.4635 58.4544 58.3934 -179.5537 -63.6359 -57.4392 64.6137 -179.4685 -178.8054 59.2903 -57.0418 -56.7229 -178.6272 65.0407 59.0784 -62.8258 -179.1579 -179.5155 -57.4626 58.4552 58.3942 -179.5529 -63.6351 -57.4384 64.6145 -179.4677 -178.8043 59.2914 -57.0407 -56.7218 -178.6261 65.0418 59.0796 -62.8248 -179.1569 -179.6843 58.1822 -57.5205 58.1538 -63.9797 -179.6824 -57.5898 -179.7233 64.574 -179.6839 58.1826 -57.5202 58.1542 -63.9794 -179.6821 -57.5895 -179.723 64.5742 -176.3717 -55.161 60.7718 -54.4626 66.7481 -177.3191 61.4473 -177.342 -61.4092 -176.3697 -55.1591 60.7738 -54.4607 66.7499 -177.3172 61.4492 -177.3402 -61.4073 59.7365 -59.8139 179.9639 -178.3541 62.0955 -58.1267 -62.175 178.2747 58.0524 59.7363 -59.814 179.9637 -178.3543 62.0954 -58.1268 -62.1751 178.2745 58.0523 -118.0983 61.3222 121.3037 -59.2758 4.5418 -176.0377 -118.0968 61.3235 121.3052 -59.2744 4.5432 -176.0364 178.0639 -1.3675 -1.341 179.2276 178.0638 -1.3675 -1.3409 179.2278 128.4984 7.2061 -112.5043 -52.0451 -173.3373 66.9522 128.4987 7.2062 -112.5041 -52.0449 -173.3374</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.0003"
                                 y3="-0.3245"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="7.1139" y3="0.6865" z3="0.1347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-7.1139"
                                 y3="0.6866"
                                 z3="-0.1347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="8.4236"
                                 y3="-0.0907"
                                 z3="-0.0261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-8.4236"
                                 y3="-0.0907"
                                 z3="0.0261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.8879"
                                 y3="-0.2146"
                                 z3="0.3030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.8879"
                                 y3="-0.2145"
                                 z3="-0.3031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="9.6512"
                                 y3="0.8098"
                                 z3="-0.1691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-9.6513"
                                 y3="0.8096"
                                 z3="0.1692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.6120"
                                 y3="0.6145"
                                 z3="0.4717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.6120"
                                 y3="0.6147"
                                 z3="-0.4717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="10.9140"
                                 y3="-0.0071"
                                 z3="-0.3985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-10.9139"
                                 y3="-0.0073"
                                 z3="0.3985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.4031"
                                 y3="-0.2663"
                                 z3="0.5995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.4031"
                                 y3="-0.2661"
                                 z3="-0.5994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.3711"
                                 y3="-0.2460"
                                 z3="-0.2566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.3711"
                                 y3="-0.2458"
                                 z3="0.2566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.1683"
                                 y3="-1.1243"
                                 z3="-0.1265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.1682"
                                 y3="-1.1240"
                                 z3="0.1264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.9718"
                                 y3="1.3323"
                                 z3="-0.7408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.1970"
                                 y3="1.3483"
                                 z3="1.0059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.9718"
                                 y3="1.3322"
                                 z3="0.7409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-7.1971"
                                 y3="1.3485"
                                 z3="-1.0058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="8.5595"
                                 y3="-0.7504"
                                 z3="0.8399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="8.3445"
                                 y3="-0.7390"
                                 z3="-0.9077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-8.5594"
                                 y3="-0.7504"
                                 z3="-0.8400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-8.3444"
                                 y3="-0.7392"
                                 z3="0.9076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.0286"
                                 y3="-0.8649"
                                 z3="1.1755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.7952"
                                 y3="-0.8683"
                                 z3="-0.5734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.0285"
                                 y3="-0.8646"
                                 z3="-1.1757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.7952"
                                 y3="-0.8685"
                                 z3="0.5731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="9.7708"
                                 y3="1.4200"
                                 z3="0.7333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="9.5108"
                                 y3="1.4977"
                                 z3="-1.0108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-9.7709"
                                 y3="1.4200"
                                 z3="-0.7332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-9.5109"
                                 y3="1.4975"
                                 z3="1.0109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.6887"
                                 y3="1.2334"
                                 z3="1.3737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.5031"
                                 y3="1.3010"
                                 z3="-0.3768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.6886"
                                 y3="1.2337"
                                 z3="-1.3735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.5031"
                                 y3="1.3011"
                                 z3="0.3770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="10.8362"
                                 y3="-0.6015"
                                 z3="-1.3145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="11.0981"
                                 y3="-0.6876"
                                 z3="0.4389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="11.7804"
                                 y3="0.6546"
                                 z3="-0.4956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-10.8361"
                                 y3="-0.6018"
                                 z3="1.3144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-11.0981"
                                 y3="-0.6878"
                                 z3="-0.4389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-11.7804"
                                 y3="0.6542"
                                 z3="0.4958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.3803"
                                 y3="-0.9451"
                                 z3="1.4486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.3802"
                                 y3="-0.9448"
                                 z3="-1.4486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.3913"
                                 y3="0.4342"
                                 z3="-1.1043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.3913"
                                 y3="0.4344"
                                 z3="1.1044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.2547"
                                 y3="-1.7858"
                                 z3="0.7439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.0896"
                                 y3="-1.7465"
                                 z3="-1.0257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.2549"
                                 y3="-1.7855"
                                 z3="-0.7439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.0897"
                                 y3="-1.7464"
                                 z3="1.0255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a49" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a18 a51" order="S"/>
                           <bond atomRefs2="a19 a52" order="S"/>
                           <bond atomRefs2="a19 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 34 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1919999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H34O/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,8,9,4,5,2,3,6,7,10,11,14,15,16,17,18,19,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.3,16.3/rA:53OCCCCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s15;s1s16;s1s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.9430308 0.0430098 0.0427798</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-9.88606 -9.88602 -9.88518 -9.88516 -9.88163 -9.88161 -9.87958 -9.87958 -9.87814 -9.87813 -9.87733 -9.87733 -9.87137 -9.87136 -0.94522 -0.74008 -0.73682 -0.72215 -0.71539 -0.69567 -0.68218 -0.65528 -0.63732 -0.60848 -0.58563 -0.55874 -0.54639 -0.51736 -0.51704 -0.51227 -0.51201 -0.49540 -0.48932 -0.43421 -0.43104 -0.42872 -0.42434 -0.41598 -0.40016 -0.40003 -0.38636 -0.38344 -0.37712 -0.37216 -0.36201 -0.35746 -0.34721 -0.34716 -0.33744 -0.33268 -0.32650 -0.32415 -0.31436 -0.30376 -0.30122 -0.30093 -0.29487 -0.29087 -0.28003 -0.27987 -0.27841 -0.27834 -0.27140 -0.27137 -0.26607 -0.26056 -0.25372 -0.21508 -0.21158 -0.19178</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.01930 -0.00319 0.08718 0.08958 0.09151 0.09423 0.09447 0.10518 0.10694 0.11560 0.11680 0.11734 0.12510 0.13073 0.13207 0.13776 0.14580 0.15350 0.15405 0.15539 0.15792 0.16214 0.16223 0.16406 0.16467 0.17151 0.17451 0.18460 0.18569 0.18703 0.18900 0.19075 0.19176 0.19444 0.19495 0.20169 0.20594 0.21051 0.21141 0.21396 0.22008 0.22422 0.23287 0.23395 0.23809 0.24515 0.24562 0.25147 0.25509 0.25888 0.26206 0.26468 0.27772 0.28017 0.28271 0.28341 0.28772 0.29338 0.29688 0.30229 0.30882 0.30938 0.31445 0.32053 0.33157 0.33228 0.33797 0.33899 0.33976 0.34547 0.35198 0.35527 0.36355 0.37141 0.37809 0.37827 0.38805 0.39451 0.40473 0.40502 0.41763 0.41965 0.43865 0.44114 0.45015 0.45083 0.45233 0.45873 0.47327 0.48930 0.50688 0.50811 0.50933 0.51324 0.52132 0.52333 0.53051 0.53605 0.54159 0.56762 0.57070 0.58984 0.62059 0.63323 0.65078 0.67069 0.70330 0.70442 0.73664 0.79092 0.83650 0.83884 0.84814 0.87398 0.87985 0.89710 0.90821 0.91174 0.93527 0.93662 0.96250 0.96366 0.97123 0.98678 0.99793 0.99888 1.01078 1.01192 1.01579 1.01764 1.02095 1.02764 1.04418 1.07842 1.08778 1.09544 1.09653 1.10122 1.11232 1.12117 1.12393 1.15147 1.15628 1.16163 1.17390 1.17948 1.18066 1.19004 1.19570 1.21439 1.22166 1.24746 1.26939 1.27658 1.29572 1.31943 1.36208 1.37562 1.38517 1.39567 1.41667 1.49824 1.50006 1.79904 22.42158 22.44570 22.51616 22.51900 22.56224 22.57941 22.58792 22.60922 22.62990 22.63702 22.66885 22.67128 22.69158 22.69172 22.69963 22.69975 22.74673 22.75755 41.56058</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="258">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="258">-18.74584 -9.92987 -9.92980 -9.89138 -9.89133 -9.88606 -9.88602 -9.88518 -9.88516 -9.88163 -9.88161 -9.87958 -9.87958 -9.87814 -9.87813 -9.87733 -9.87733 -9.87137 -9.87136 -0.94522 -0.74008 -0.73682 -0.72215 -0.71539 -0.69567 -0.68218 -0.65528 -0.63732 -0.60848 -0.58563 -0.55874 -0.54639 -0.51736 -0.51704 -0.51227 -0.51201 -0.49540 -0.48932 -0.43421 -0.43104 -0.42872 -0.42434 -0.41598 -0.40016 -0.40003 -0.38636 -0.38344 -0.37712 -0.37216 -0.36201 -0.35746 -0.34721 -0.34716 -0.33744 -0.33268 -0.32650 -0.32415 -0.31436 -0.30376 -0.30122 -0.30093 -0.29487 -0.29087 -0.28003 -0.27987 -0.27841 -0.27834 -0.27140 -0.27137 -0.26607 -0.26056 -0.25372 -0.21508 -0.21158 -0.19178 -0.01930 -0.00319 0.08718 0.08958 0.09151 0.09423 0.09447 0.10518 0.10694 0.11560 0.11680 0.11734 0.12510 0.13073 0.13207 0.13776 0.14580 0.15350 0.15405 0.15539 0.15792 0.16214 0.16223 0.16406 0.16467 0.17151 0.17451 0.18460 0.18569 0.18703 0.18900 0.19075 0.19176 0.19444 0.19495 0.20169 0.20594 0.21051 0.21141 0.21396 0.22008 0.22422 0.23287 0.23395 0.23809 0.24515 0.24562 0.25147 0.25509 0.25888 0.26206 0.26468 0.27772 0.28017 0.28271 0.28341 0.28772 0.29338 0.29688 0.30229 0.30882 0.30938 0.31445 0.32053 0.33157 0.33228 0.33797 0.33899 0.33976 0.34547 0.35198 0.35527 0.36355 0.37141 0.37809 0.37827 0.38805 0.39451 0.40473 0.40502 0.41763 0.41965 0.43865 0.44114 0.45015 0.45083 0.45233 0.45873 0.47327 0.48930 0.50688 0.50811 0.50933 0.51324 0.52132 0.52333 0.53051 0.53605 0.54159 0.56762 0.57070 0.58984 0.62059 0.63323 0.65078 0.67069 0.70330 0.70442 0.73664 0.79092 0.83650 0.83884 0.84814 0.87398 0.87985 0.89710 0.90821 0.91174 0.93527 0.93662 0.96250 0.96366 0.97123 0.98678 0.99793 0.99888 1.01078 1.01192 1.01579 1.01764 1.02095 1.02764 1.04418 1.07842 1.08778 1.09544 1.09653 1.10122 1.11232 1.12117 1.12393 1.15147 1.15628 1.16163 1.17390 1.17948 1.18066 1.19004 1.19570 1.21439 1.22166 1.24746 1.26939 1.27658 1.29572 1.31943 1.36208 1.37562 1.38517 1.39567 1.41667 1.49824 1.50006 1.79904 22.42158 22.44570 22.51616 22.51900 22.56224 22.57941 22.58792 22.60922 22.62990 22.63702 22.66885 22.67128 22.69158 22.69172 22.69963 22.69975 22.74673 22.75755 41.56058</array>
                     <matrix cols="258"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0034 -1.1562 -0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1562</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.1086 -120.7571 -117.7472</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0012 2.5342 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.0957 -3.5528 -0.5429 -0.0012 2.5342 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0497 -1.0814 -0.0018 0.0075 29.6614 0.0253 0.0099 -1.9334 -0.0004 -7.5195</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-34014.8837 -518.5933 -306.8789 0.1239 208.7080 -0.0292 -0.0027 36.1591 0.0034 -5669.9563 -5474.9743 -122.6062 -0.0132 14.3592 -0.0182</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.000002"
                                 y3="-0.346285"
                                 z3="-0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="7.271437"
                                 y3="0.699359"
                                 z3="0.199246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-7.271461"
                                 y3="0.699341"
                                 z3="-0.199143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="8.573403"
                                 y3="-0.080446"
                                 z3="-0.091969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-8.573396"
                                 y3="-0.080505"
                                 z3="0.092101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="6.018287"
                                 y3="-0.203054"
                                 z3="0.253704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.018297"
                                 y3="-0.203046"
                                 z3="-0.253726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="9.828618"
                                 y3="0.821183"
                                 z3="-0.134606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-9.828628"
                                 y3="0.821095"
                                 z3="0.134844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.713247"
                                 y3="0.596484"
                                 z3="0.517621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.713282"
                                 y3="0.596533"
                                 z3="-0.517642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="11.124382"
                                 y3="0.036397"
                                 z3="-0.433674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-11.124359"
                                 y3="0.036268"
                                 z3="0.43395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.493403"
                                 y3="-0.286935"
                                 z3="0.659424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.49344"
                                 y3="-0.286861"
                                 z3="-0.659613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.40696"
                                 y3="-0.260398"
                                 z3="-0.15475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.406957"
                                 y3="-0.260422"
                                 z3="0.15451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.220732"
                                 y3="-1.176406"
                                 z3="-0.021857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.220732"
                                 y3="-1.17641"
                                 z3="0.021447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="7.128905"
                                 y3="1.478133"
                                 z3="-0.579108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.375135"
                                 y3="1.240319"
                                 z3="1.163448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-7.1289"
                                 y3="1.478073"
                                 z3="0.579248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-7.375224"
                                 y3="1.240356"
                                 z3="-1.163308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="8.713739"
                                 y3="-0.865261"
                                 z3="0.680836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="8.473528"
                                 y3="-0.613642"
                                 z3="-1.060608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-8.713754"
                                 y3="-0.865287"
                                 z3="-0.680733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-8.473461"
                                 y3="-0.613744"
                                 z3="1.060711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.148944"
                                 y3="-0.966863"
                                 z3="1.048421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.914939"
                                 y3="-0.75903"
                                 z3="-0.699728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.148979"
                                 y3="-0.966798"
                                 z3="-1.048494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.914896"
                                 y3="-0.759091"
                                 z3="0.69966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="9.930216"
                                 y3="1.349587"
                                 z3="0.835431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="9.684952"
                                 y3="1.608307"
                                 z3="-0.902953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-9.930291"
                                 y3="1.349537"
                                 z3="-0.835165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-9.684938"
                                 y3="1.608189"
                                 z3="0.903217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.849822"
                                 y3="1.185455"
                                 z3="1.449704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.555912"
                                 y3="1.32642"
                                 z3="-0.300424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.849921"
                                 y3="1.185597"
                                 z3="-1.449657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.555904"
                                 y3="1.326386"
                                 z3="0.300468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="11.059538"
                                 y3="-0.47684"
                                 z3="-1.411834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="11.306352"
                                 y3="-0.735875"
                                 z3="0.337616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="12.006278"
                                 y3="0.702791"
                                 z3="-0.459397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-11.059449"
                                 y3="-0.477011"
                                 z3="1.412083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-11.306356"
                                 y3="-0.735974"
                                 z3="-0.337364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-12.006267"
                                 y3="0.702642"
                                 z3="0.459752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.515773"
                                 y3="-1.008707"
                                 z3="1.493178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.515849"
                                 y3="-1.008532"
                                 z3="-1.493453">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.355069"
                                 y3="0.458353"
                                 z3="-0.984942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.355026"
                                 y3="0.458224"
                                 z3="0.984791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.292274"
                                 y3="-1.788185"
                                 z3="0.905368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.164377"
                                 y3="-1.875216"
                                 z3="-0.890297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.292317"
                                 y3="-1.788074"
                                 z3="-0.905851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.164338"
                                 y3="-1.875328"
                                 z3="0.889798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a49" order="S"/>
                           <bond atomRefs2="a18 a51" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a19 a53" order="S"/>
                           <bond atomRefs2="a19 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 34 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1919999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H34O/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,8,9,4,5,2,3,6,7,10,11,14,15,16,17,18,19,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.3,16.3/rA:53OCCCCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s15;s1s16;s1s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8114663 0.0413600 0.0411370</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= 216 216 216 216 216 MxSgAt= 53 MxSgA2= 53.</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 16653 NPrTT= 81504 LenC2= 10264 LenP2D= 31623.</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= 258 RedAO= T EigKep= 1.79D-03 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 213 213 213 213 213 MxSgAt= 53 MxSgA2= 53.</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">-779.847254877414</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.030289877859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183035000445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.370965379816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.340675501956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.371909620070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000944240255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.377894582339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005984962269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.378019201464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124619125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.378022310952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003109487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.377861824092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000160486859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.377861490547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000333545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.377862031563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000541016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.377862062240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.377862064153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.377862064182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.377862064214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-780.377862064</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">7.772299809987e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.284525320635e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.490843978512e+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=567074018.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      222992 IEndB=      222992 NGot=  2818572288 MDV=  2260185131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2260185131 LenY=  2260118126</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=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.33229257e-03 -4.54868932e-01 -8.06577584e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000389911 0.033628263 -0.000044041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003434892 -0.003757273 0.001168623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003464508 -0.003805232 -0.001153530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004115614 0.004277054 0.000158731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004141770 0.004222023 -0.000187588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006067690 0.005935818 -0.000643601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006049640 0.005968761 0.000645476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002224225 -0.004076567 -0.000454456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002288547 -0.003970465 0.000378725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004379938 -0.007202255 0.000922493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004382359 -0.007224723 -0.000781286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005704978 0.002532567 -0.000332872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005784866 0.002465318 0.000336425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005873739 0.007879148 0.001318378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005907738 0.007872021 -0.001394809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008644606 -0.003114479 -0.001680542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008662860 -0.003077867 0.001777204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018062683 -0.003183498 -0.002329244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018392982 -0.003399307 0.002398869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001426748 0.005337865 -0.005925095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000131672 0.005841054 0.006088870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001431281 0.005357771 0.005940253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000126897 0.005843314 -0.006091307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001386326 -0.005635459 0.005960073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000295641 -0.005516883 -0.006228543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001386826 -0.005607126 -0.005932949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000295450 -0.005492637 0.006212518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000572706 -0.005167856 0.005666134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001867376 -0.004514878 -0.004990508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000584067 -0.005183619 -0.005699903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001867738 -0.004490555 0.004989346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000298793 0.005542832 0.006050222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002201057 0.006118775 -0.005187482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000303746 0.005500409 -0.005996813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002198446 0.006116262 0.005194979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003183353 0.005234075 0.006810377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001846882 0.003487656 -0.005139973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003192929 0.005267869 -0.006870369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001833575 0.003454843 0.005095765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000104296 -0.004540615 -0.005641531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001913077 -0.005268872 0.004940951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007805805 0.002277670 -0.000992496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000094251 -0.004555660 0.005661780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001904137 -0.005257089 -0.004940313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007814267 0.002297275 0.000986410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000280988 -0.005837816 0.007715097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000285247 -0.005835267 -0.007706367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002077740 0.005188306 -0.006089842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002080958 0.005157184 0.006050698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004426481 -0.008145241 0.008031681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002305427 -0.010373040 -0.009801588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004440807 -0.008183983 -0.008078322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002287501 -0.010385871 0.009815293</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033628263</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005839761</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">-780.390614284235</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390641616421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027332185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390641503704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000112717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390641683042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390641692405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390641694301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390641694335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390641694372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-780.390641694</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.759900137514e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.242688045419e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.470706270475e+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=567074018.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      222992 IEndB=      222992 NGot=  2818572288 MDV=  2260185131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2260185131 LenY=  2260118126</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=  33411 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="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="258">-18.749457 -9.936837 -9.936826 -9.897667 -9.897666 -9.892814 -9.892806 -9.891448 -9.891447 -9.887627 -9.887627 -9.885822 -9.885822 -9.884984 -9.884984 -9.883802 -9.883802 -9.877374 -9.877374 -0.916390 -0.733327 -0.730140 -0.715943 -0.709491 -0.688697 -0.677053 -0.650070 -0.634470 -0.604476 -0.584934 -0.557289 -0.546119 -0.515900 -0.515894 -0.509619 -0.509540 -0.491978 -0.486477 -0.426154 -0.425086 -0.418954 -0.414289 -0.410611 -0.396109 -0.395718 -0.380649 -0.379418 -0.373557 -0.369034 -0.358152 -0.357007 -0.345802 -0.343787 -0.334605 -0.331610 -0.327445 -0.325358 -0.312931 -0.303537 -0.300513 -0.299957 -0.292930 -0.290191 -0.279069 -0.278992 -0.278101 -0.278007 -0.270709 -0.270701 -0.268759 -0.264300 -0.257778 -0.214153 -0.212351 -0.191792 -0.025708 -0.009599 0.080069 0.086490 0.086726 0.091243 0.091447 0.101485 0.103278 0.105581 0.112539 0.114425 0.115882 0.126748 0.127925 0.131766 0.139758 0.147742 0.147905 0.150214 0.153130 0.155678 0.156131 0.160334 0.160813 0.167036 0.168822 0.180105 0.181494 0.181769 0.182675 0.183320 0.185591 0.186226 0.187901 0.192139 0.196823 0.199508 0.204905 0.206407 0.209141 0.214223 0.218757 0.226104 0.231946 0.240114 0.240139 0.245970 0.250795 0.253035 0.256289 0.262751 0.270110 0.272703 0.280365 0.280455 0.284018 0.290924 0.295304 0.299958 0.309190 0.309528 0.311797 0.313826 0.329349 0.331787 0.334791 0.335879 0.335957 0.341171 0.349214 0.353126 0.357867 0.361031 0.371259 0.371751 0.380293 0.385876 0.399512 0.401450 0.408837 0.412857 0.427011 0.429113 0.439606 0.443239 0.446976 0.453725 0.464065 0.480088 0.491604 0.491758 0.502661 0.505095 0.514364 0.515122 0.516653 0.523235 0.531564 0.552509 0.553213 0.574929 0.610084 0.632409 0.635187 0.663197 0.706081 0.716890 0.731876 0.776827 0.835613 0.836823 0.841455 0.868865 0.874598 0.891040 0.898111 0.902845 0.931373 0.932246 0.956059 0.957454 0.966708 0.984887 0.992773 0.994768 0.998417 1.001907 1.008871 1.010630 1.014555 1.025122 1.041866 1.069615 1.077912 1.084355 1.086022 1.087680 1.103395 1.113187 1.113194 1.132032 1.141321 1.146810 1.159735 1.164330 1.171757 1.175845 1.187939 1.197107 1.205070 1.212667 1.236703 1.254158 1.274653 1.301204 1.335574 1.364389 1.375226 1.390052 1.406950 1.504077 1.505402 1.763587 22.410277 22.431443 22.508172 22.511646 22.549729 22.574766 22.582840 22.602485 22.623952 22.630524 22.657280 22.660002 22.677772 22.678313 22.687265 22.687401 22.732121 22.742215 41.540530</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="258">29.118100 15.958330 15.959618 15.956207 15.956320 15.955331 15.956187 15.957458 15.957515 15.958351 15.958355 15.958967 15.958973 15.958189 15.958196 15.958269 15.958285 15.957743 15.957747 2.463363 1.403071 1.369245 1.400011 1.419088 1.403602 1.456932 1.449863 1.473705 1.527719 1.525359 1.533853 1.555891 1.384390 1.383283 1.157477 1.165537 1.191993 1.145875 1.147670 0.901657 1.195008 1.080566 1.018214 1.019152 1.034632 1.055158 1.028889 1.033432 1.039067 1.294253 1.120952 1.118939 1.045244 1.145770 1.191247 1.221329 1.226738 1.206531 1.285352 1.116144 1.121178 1.178289 1.203766 1.131959 1.117807 1.135590 1.140240 1.016938 1.014886 1.492333 1.481576 2.028913 1.222058 1.385339 2.029796 1.501886 1.449009 1.186976 0.981701 1.022365 1.007013 0.990011 1.019884 1.087643 1.269228 1.505119 1.081988 1.099067 1.162201 1.217731 1.082726 1.068750 1.176650 1.133393 0.974391 1.155389 1.194944 1.104022 1.027847 1.062048 1.230809 1.230212 0.897303 1.005067 0.904068 1.322752 1.271045 1.175529 1.283904 1.052843 1.391062 1.102503 1.170355 1.342065 1.343287 1.233159 1.370295 1.493119 1.397296 1.238678 1.577123 1.556789 1.420204 1.434602 1.433279 1.369986 1.234242 1.644800 1.640434 1.262493 1.250374 1.166844 1.229734 1.293242 1.206424 1.117549 1.094950 1.190617 1.544804 1.365679 1.414574 1.564136 1.853015 1.828648 1.354964 1.404697 1.569013 1.768277 1.436528 1.710684 1.716821 1.396520 1.441731 1.710346 1.587552 1.793608 1.646904 2.229938 2.240300 2.157808 2.118608 2.139317 1.835687 1.755946 1.906379 2.536786 2.639609 1.678780 1.684700 2.099488 2.522719 1.484668 2.049587 1.405598 2.350577 2.514667 2.055030 1.999513 1.923263 2.734126 2.518562 1.887307 1.740900 2.227964 2.431921 2.900523 3.006518 2.975470 3.000881 2.945309 2.885395 2.844114 3.045387 3.027841 2.774877 3.057961 3.048340 3.065356 3.053104 2.676908 2.453589 2.753459 3.019756 3.060112 3.054667 3.015858 2.869241 2.735951 2.590882 2.512655 2.602931 2.575377 2.627629 2.656689 2.594657 2.804631 2.570086 2.603619 2.605091 2.559729 2.547060 2.585231 2.553555 2.609046 2.574854 2.632197 2.776167 2.777874 2.708055 2.635249 2.774660 2.758597 2.779990 2.743252 2.749032 2.852681 2.793315 2.790518 5.087324 57.403461 57.405008 57.414761 57.414773 57.394417 57.414649 57.409173 57.403746 57.403565 57.398653 57.389435 57.387017 57.380145 57.379495 57.371039 57.370745 57.393782 57.394055 105.847337</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.759900137514D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3980S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 21:36:40 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="258">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="258">1.13232 0.85940 0.94245 0.89687 0.95302 1.13735 1.35649 0.12270 0.37497 0.46055 1.17427 0.81420 0.72554 0.60244 0.86856 0.88435 0.92028 0.04465 0.14084 0.19982 1.17427 0.81420 0.72555 0.60245 0.86855 0.88435 0.92030 0.04466 0.14084 0.19984 1.17427 0.81421 0.72639 0.59653 0.86792 0.88367 0.92022 0.04063 0.14062 0.19585 1.17427 0.81421 0.72639 0.59656 0.86792 0.88365 0.92019 0.04063 0.14063 0.19584 1.17428 0.81421 0.72702 0.59841 0.86127 0.88563 0.92340 0.03933 0.13567 0.22882 1.17428 0.81421 0.72702 0.59842 0.86126 0.88562 0.92340 0.03935 0.13568 0.22878 1.17426 0.81426 0.72649 0.58780 0.86474 0.88757 0.92254 0.04934 0.13921 0.20308 1.17426 0.81426 0.72649 0.58776 0.86478 0.88759 0.92252 0.04930 0.13919 0.20306 1.17424 0.81418 0.72736 0.63351 0.87420 0.88861 0.92954 0.07520 0.13638 0.21471 1.17424 0.81418 0.72736 0.63350 0.87420 0.88860 0.92955 0.07522 0.13639 0.21472 1.17422 0.81433 0.72688 0.66875 0.89285 0.90753 0.92170 0.16684 0.19754 0.22960 1.17422 0.81433 0.72689 0.66870 0.89290 0.90755 0.92171 0.16683 0.19754 0.22962 1.17446 0.81402 0.75946 0.46041 0.89193 0.82546 0.87093 0.06701 0.17981 0.14103 1.17446 0.81402 0.75945 0.46036 0.89195 0.82547 0.87097 0.06699 0.17981 0.14104 1.17441 0.81404 0.75803 0.46581 0.88315 0.83655 0.88656 0.08451 0.16040 0.15901 1.17441 0.81404 0.75802 0.46584 0.88317 0.83652 0.88655 0.08456 0.16045 0.15900 1.17432 0.81414 0.74867 0.60736 0.79806 0.87252 0.96408 0.03939 0.12126 0.18644 1.17432 0.81414 0.74868 0.60707 0.79826 0.87267 0.96410 0.03928 0.12123 0.18651 0.51930 0.28302 0.51897 0.28826 0.51931 0.28301 0.51897 0.28824 0.51899 0.28842 0.51888 0.28968 0.51896 0.28847 0.51886 0.28971 0.51910 0.27996 0.51799 0.26663 0.51913 0.27994 0.51798 0.26662 0.51951 0.27915 0.51943 0.28062 0.51947 0.27924 0.51943 0.28062 0.51592 0.27460 0.51805 0.26898 0.51596 0.27449 0.51801 0.26908 0.51560 0.27239 0.51568 0.27276 0.51623 0.26611 0.51561 0.27237 0.51567 0.27276 0.51624 0.26608 0.52245 0.24192 0.52245 0.24195 0.51999 0.23532 0.51996 0.23539 0.52238 0.28385 0.52114 0.29649 0.52242 0.28388 0.52115 0.29659</matrix>
                  </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="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">-0.236110 -0.374949 -0.374992 -0.360315 -0.360286 -0.388026 -0.388017 -0.369299 -0.369218 -0.467929 -0.467954 -0.700237 -0.700292 -0.184522 -0.184511 -0.222463 -0.222550 -0.326241 -0.326268 0.197676 0.192773 0.197679 0.192793 0.192595 0.191436 0.192562 0.191424 0.200936 0.215376 0.200938 0.215393 0.201339 0.199952 0.201291 0.199949 0.209480 0.212977 0.209543 0.212910 0.212015 0.211562 0.217657 0.212025 0.211564 0.217674 0.235621 0.235596 0.244695 0.244650 0.193773 0.182372 0.193694 0.182259</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                        <array dataType="xsd:string"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  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>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="258">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="258">1.13246 0.85930 0.94925 0.92371 0.92539 1.10677 1.35951 0.15618 0.37858 0.47758 1.17431 0.81422 0.72426 0.61703 0.86008 0.87864 0.91308 0.04623 0.14266 0.18937 1.17431 0.81422 0.72426 0.61703 0.86008 0.87864 0.91308 0.04623 0.14266 0.18937 1.17432 0.81424 0.72493 0.61218 0.85894 0.87767 0.91265 0.04317 0.13965 0.19578 1.17432 0.81424 0.72493 0.61218 0.85894 0.87767 0.91265 0.04317 0.13965 0.19578 1.17433 0.81423 0.72560 0.61442 0.85042 0.87885 0.91685 0.04083 0.13818 0.22476 1.17433 0.81423 0.72560 0.61442 0.85042 0.87885 0.91685 0.04083 0.13818 0.22476 1.17431 0.81428 0.72469 0.60630 0.85377 0.88025 0.91460 0.04908 0.14452 0.19308 1.17431 0.81428 0.72469 0.60630 0.85377 0.88025 0.91460 0.04908 0.14452 0.19308 1.17428 0.81420 0.72526 0.65107 0.86497 0.88258 0.92152 0.07763 0.14005 0.20502 1.17428 0.81420 0.72526 0.65107 0.86497 0.88258 0.92152 0.07764 0.14005 0.20502 1.17426 0.81436 0.72499 0.68413 0.88314 0.90146 0.91396 0.16711 0.20263 0.22941 1.17426 0.81436 0.72499 0.68413 0.88314 0.90146 0.91395 0.16711 0.20263 0.22941 1.17449 0.81406 0.75817 0.47498 0.88780 0.82547 0.85597 0.05874 0.17650 0.14533 1.17449 0.81406 0.75817 0.47498 0.88780 0.82545 0.85599 0.05873 0.17651 0.14532 1.17445 0.81408 0.75805 0.47872 0.87842 0.83829 0.87014 0.07270 0.15669 0.17155 1.17445 0.81408 0.75805 0.47872 0.87842 0.83827 0.87015 0.07269 0.15670 0.17155 1.17441 0.81417 0.74638 0.63280 0.77644 0.86214 0.95265 0.04294 0.12209 0.19245 1.17441 0.81417 0.74638 0.63280 0.77644 0.86214 0.95265 0.04294 0.12208 0.19245 0.51364 0.29504 0.51333 0.29948 0.51364 0.29504 0.51333 0.29948 0.51344 0.29957 0.51341 0.29756 0.51344 0.29957 0.51341 0.29756 0.51390 0.29239 0.51348 0.27743 0.51390 0.29239 0.51348 0.27743 0.51414 0.29098 0.51410 0.29076 0.51414 0.29098 0.51410 0.29076 0.51005 0.29076 0.51347 0.27674 0.51005 0.29076 0.51347 0.27674 0.51092 0.27922 0.51094 0.27955 0.51138 0.27326 0.51092 0.27922 0.51094 0.27955 0.51138 0.27326 0.51579 0.26280 0.51579 0.26280 0.51359 0.24408 0.51359 0.24408 0.51452 0.28894 0.51203 0.30514 0.51452 0.28894 0.51203 0.30514</matrix>
                  </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="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">-0.268723 -0.359878 -0.359878 -0.353531 -0.353531 -0.378455 -0.378455 -0.354881 -0.354881 -0.456592 -0.456593 -0.695458 -0.695458 -0.171502 -0.171502 -0.213071 -0.213071 -0.316462 -0.316461 0.191323 0.187194 0.191324 0.187194 0.186989 0.189037 0.186989 0.189037 0.193706 0.209099 0.193706 0.209099 0.194879 0.195133 0.194879 0.195133 0.199186 0.209792 0.199185 0.209793 0.209865 0.209509 0.215367 0.209865 0.209509 0.215367 0.221412 0.221412 0.242328 0.242329 0.196536 0.182837 0.196537 0.182836</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">4.07622988e-06 -5.19626907e-01 2.64400484e-06</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">0.0000 -1.3208 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3208</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.5457 -120.3270 -118.8898</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0000 2.6801 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.3752 -3.4062 -1.9690 0.0000 2.6801 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0005 -1.7244 0.0035 0.0017 24.2264 0.0003 -0.0002 -2.4235 0.0011 -9.5281</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-35097.0096 -534.2565 -316.8048 -0.0583 196.9493 -0.0528 -0.0176 22.5362 -0.0135 -5901.7688 -5732.7514 -127.2368 -0.0063 12.0809 -0.0163</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">-780.3906417</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.94E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.488E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.9962956,-2.5324225,-1.463873,-0.0000322,1.9925872,0.0001838</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C18H34O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000041 -0.5196269 0.0000026</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.00000219"
                        y3="-0.34628504"
                        z3="-0.00017961">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000633 0.000077600 0.000000409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009260 -0.000005742 -0.000001348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009284 -0.000005679 0.000001281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008854 0.000001874 0.000001798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008864 0.000002075 -0.000001815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000963 -0.000006985 0.000008949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001031 -0.000006992 -0.000008866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006499 0.000006020 0.000000917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006576 0.000005852 -0.000000873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003492 0.000009244 0.000001676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003395 0.000009210 -0.000001949</array>
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               <formula convention="iupac:inchi"
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000110534</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H34O)]</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"
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                      id="zmat"
                      spinMultiplicity="1">
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                        x3="4.71325"
                        y3="0.59648"
                        z3="0.51762"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.71328"
                        y3="0.59653"
                        z3="-0.51764"/>
                  <atom elementType="C"
                        id="a12"
                        x3="11.12438"
                        y3="0.0364"
                        z3="-0.43367"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-11.12436"
                        y3="0.03627"
                        z3="0.43395"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.4934"
                        y3="-0.28694"
                        z3="0.65942"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.49344"
                        y3="-0.28686"
                        z3="-0.65961"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.40696"
                        y3="-0.2604"
                        z3="-0.15475"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.40696"
                        y3="-0.26042"
                        z3="0.15451"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.22073"
                        y3="-1.17641"
                        z3="-0.02186"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.22073"
                        y3="-1.17641"
                        z3="0.02145"/>
                  <atom elementType="H"
                        id="a20"
                        x3="7.1289"
                        y3="1.47813"
                        z3="-0.57911"/>
                  <atom elementType="H"
                        id="a21"
                        x3="7.37514"
                        y3="1.24032"
                        z3="1.16345"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-7.1289"
                        y3="1.47807"
                        z3="0.57925"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-7.37522"
                        y3="1.24036"
                        z3="-1.16331"/>
                  <atom elementType="H"
                        id="a24"
                        x3="8.71374"
                        y3="-0.86526"
                        z3="0.68084"/>
                  <atom elementType="H"
                        id="a25"
                        x3="8.47353"
                        y3="-0.61364"
                        z3="-1.06061"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-8.71375"
                        y3="-0.86529"
                        z3="-0.68073"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-8.47346"
                        y3="-0.61374"
                        z3="1.06071"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.14894"
                        y3="-0.96686"
                        z3="1.04842"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.91494"
                        y3="-0.75903"
                        z3="-0.69973"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.14898"
                        y3="-0.9668"
                        z3="-1.04849"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.9149"
                        y3="-0.75909"
                        z3="0.69966"/>
                  <atom elementType="H"
                        id="a32"
                        x3="9.93022"
                        y3="1.34959"
                        z3="0.83543"/>
                  <atom elementType="H"
                        id="a33"
                        x3="9.68495"
                        y3="1.60831"
                        z3="-0.90295"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-9.93029"
                        y3="1.34954"
                        z3="-0.83517"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-9.68494"
                        y3="1.60819"
                        z3="0.90322"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.84982"
                        y3="1.18546"
                        z3="1.4497"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.55591"
                        y3="1.32642"
                        z3="-0.30042"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.84992"
                        y3="1.1856"
                        z3="-1.44966"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.5559"
                        y3="1.32639"
                        z3="0.30047"/>
                  <atom elementType="H"
                        id="a40"
                        x3="11.05954"
                        y3="-0.47684"
                        z3="-1.41183"/>
                  <atom elementType="H"
                        id="a41"
                        x3="11.30635"
                        y3="-0.73588"
                        z3="0.33762"/>
                  <atom elementType="H"
                        id="a42"
                        x3="12.00628"
                        y3="0.70279"
                        z3="-0.4594"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-11.05945"
                        y3="-0.47701"
                        z3="1.41208"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-11.30636"
                        y3="-0.73597"
                        z3="-0.33736"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-12.00627"
                        y3="0.70264"
                        z3="0.45975"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.51577"
                        y3="-1.00871"
                        z3="1.49318"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.51585"
                        y3="-1.00853"
                        z3="-1.49345"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.35507"
                        y3="0.45835"
                        z3="-0.98494"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.35503"
                        y3="0.45822"
                        z3="0.98479"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.29227"
                        y3="-1.78819"
                        z3="0.90537"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.16438"
                        y3="-1.87522"
                        z3="-0.8903"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.29232"
                        y3="-1.78807"
                        z3="-0.90585"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.16434"
                        y3="-1.87533"
                        z3="0.8898"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a19 a53" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
               </bondArray>
               <formula concise="C 18 H 34 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1919999999999</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/C18H34O/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,8,9,4,5,2,3,6,7,10,11,14,15,16,17,18,19,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.3,16.3/rA:53OCCCCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s15;s1s16;s1s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;/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-25180.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=000110534-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">000110534</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="53">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000078 0.000015 0.006192 0.002241</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">-1.471176e-07</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">1215.6011188533</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">592</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H34O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.000001"
                                 y3="0.342963"
                                 z3="-0.000112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-7.271267"
                                 y3="-0.702692"
                                 z3="0.205475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="7.271279"
                                 y3="-0.702652"
                                 z3="-0.205574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-8.573484"
                                 y3="0.077164"
                                 z3="-0.084481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="8.573469"
                                 y3="0.077143"
                                 z3="0.084662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-6.018067"
                                 y3="0.199708"
                                 z3="0.258988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.01807"
                                 y3="0.199748"
                                 z3="-0.258921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-9.828738"
                                 y3="-0.824455"
                                 z3="-0.12617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="9.828735"
                                 y3="-0.824467"
                                 z3="0.126167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.712801"
                                 y3="-0.599876"
                                 z3="0.521639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.712824"
                                 y3="-0.599785"
                                 z3="-0.52183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-11.12476"
                                 y3="-0.039617"
                                 z3="-0.423984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="11.124728"
                                 y3="-0.039692"
                                 z3="0.424271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.492831"
                                 y3="0.283517"
                                 z3="0.662523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.492861"
                                 y3="0.283635"
                                 z3="-0.662596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.407097"
                                 y3="0.257108"
                                 z3="-0.152601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.407087"
                                 y3="0.257068"
                                 z3="0.152468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.220751"
                                 y3="1.173091"
                                 z3="-0.020593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.22075"
                                 y3="1.173081"
                                 z3="0.020586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-7.129415"
                                 y3="-1.481341"
                                 z3="-0.573129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-7.374127"
                                 y3="-1.243807"
                                 z3="1.169679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="7.129393"
                                 y3="-1.481509"
                                 z3="0.572815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="7.374201"
                                 y3="-1.243512"
                                 z3="-1.169917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-8.713145"
                                 y3="0.861854"
                                 z3="0.688573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-8.47445"
                                 y3="0.610516"
                                 z3="-1.05312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="8.713156"
                                 y3="0.86205"
                                 z3="-0.688167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="8.474379"
                                 y3="0.610226"
                                 z3="1.053445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.14803"
                                 y3="0.96339"
                                 z3="1.053941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.915548"
                                 y3="0.755838"
                                 z3="-0.694444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.148063"
                                 y3="0.963627"
                                 z3="-1.053679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.915501"
                                 y3="0.755639"
                                 z3="0.694645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-9.929493"
                                 y3="-1.353015"
                                 z3="0.843869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-9.685743"
                                 y3="-1.611455"
                                 z3="-0.894769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="9.929552"
                                 y3="-1.352753"
                                 z3="-0.844016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="9.685712"
                                 y3="-1.611685"
                                 z3="0.894538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.848566"
                                 y3="-1.188997"
                                 z3="1.453746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.55618"
                                 y3="-1.32968"
                                 z3="-0.29666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.848649"
                                 y3="-1.188699"
                                 z3="-1.454058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.556156"
                                 y3="-1.32977"
                                 z3="0.296299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-11.060766"
                                 y3="0.473778"
                                 z3="-1.402117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-11.306056"
                                 y3="0.732531"
                                 z3="0.347589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-12.00668"
                                 y3="-0.706004"
                                 z3="-0.449046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="11.060671"
                                 y3="0.473429"
                                 z3="1.402543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="11.306056"
                                 y3="0.732674"
                                 z3="-0.347076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="12.006656"
                                 y3="-0.706073"
                                 z3="0.449198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.514473"
                                 y3="1.005154"
                                 z3="1.496412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.514546"
                                 y3="1.005441"
                                 z3="-1.496339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.355931"
                                 y3="-0.461509"
                                 z3="-0.982954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.355877"
                                 y3="-0.461712"
                                 z3="0.982678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.291484"
                                 y3="1.784721"
                                 z3="0.906793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.16515"
                                 y3="1.872041"
                                 z3="-0.888969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.291529"
                                 y3="1.784894"
                                 z3="-0.906676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.165114"
                                 y3="1.871859"
                                 z3="0.889098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a49" order="S"/>
                           <bond atomRefs2="a18 a51" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a19 a53" order="S"/>
                           <bond atomRefs2="a19 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 34 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1919999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H34O/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,8,9,4,5,2,3,6,7,10,11,14,15,16,17,18,19,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.3,16.3/rA:53OCCCCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s15;s1s16;s1s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8114664 0.0413600 0.0411370</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= 16653 NPrTT= 81504 LenC2= 10264 LenP2D= 31623.</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= 258 RedAO= T EigKep= 1.79D-03 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 213 213 213 213 213 MxSgAt= 53 MxSgA2= 53.</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">-779.899967502392</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.065199938280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165232435888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.381604607456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.316404669176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.382296793451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000692185995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390113277723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007816484272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390265252968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151975245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390267825809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002572841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390641419050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000373593241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390640893220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000525831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390641692826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000799607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390641726978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390641732687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390641732923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390641732958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.390641732958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-780.390641733</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.759900125264e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.242688054282e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.470706281169e+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=567072910.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221884 IEndB=      221884 NGot=   939524096 MDV=   381138047</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138047 LenY=   381071042</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=  33411 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=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111</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= 939523304 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=566866582.</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= 33411 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 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.81D+02 8.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 4.56D+01 2.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 8.86D-02 3.07D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">155 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.30D-05 4.07D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 5.09D-10 1.50D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.08D-14 1.01D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 694 with 162 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 213.45 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">314.943 0.002 163.787 -15.259 0.000 161.631</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">371.642 0.005 269.383 -48.882 -0.003 293.069</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">PT2894.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 21:49:49 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.74946 -9.93684 -9.93683 -9.89767 -9.89767 -9.89281 -9.89281 -9.89145 -9.89145 -9.88763 -9.88763 -9.88582 -9.88582 -9.88498 -9.88498 -9.88380 -9.88380 -9.87737 -9.87737 -0.91639 -0.73333 -0.73014 -0.71594 -0.70949 -0.68870 -0.67705 -0.65007 -0.63447 -0.60448 -0.58493 -0.55729 -0.54612 -0.51590 -0.51589 -0.50962 -0.50954 -0.49198 -0.48648 -0.42615 -0.42509 -0.41895 -0.41429 -0.41061 -0.39611 -0.39572 -0.38065 -0.37942 -0.37356 -0.36903 -0.35815 -0.35701 -0.34580 -0.34379 -0.33461 -0.33161 -0.32744 -0.32536 -0.31293 -0.30354 -0.30051 -0.29996 -0.29293 -0.29019 -0.27907 -0.27899 -0.27810 -0.27801 -0.27071 -0.27070 -0.26876 -0.26430 -0.25778 -0.21415 -0.21235 -0.19179</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.02571 -0.00960 0.08007 0.08649 0.08673 0.09124 0.09145 0.10148 0.10328 0.10558 0.11254 0.11443 0.11588 0.12675 0.12792 0.13177 0.13976 0.14774 0.14791 0.15021 0.15313 0.15568 0.15613 0.16033 0.16081 0.16704 0.16882 0.18011 0.18149 0.18177 0.18267 0.18332 0.18559 0.18623 0.18790 0.19214 0.19682 0.19951 0.20491 0.20641 0.20914 0.21422 0.21876 0.22610 0.23195 0.24011 0.24014 0.24597 0.25079 0.25303 0.25629 0.26275 0.27011 0.27270 0.28036 0.28045 0.28402 0.29092 0.29530 0.29996 0.30919 0.30953 0.31180 0.31383 0.32935 0.33179 0.33479 0.33588 0.33596 0.34117 0.34921 0.35313 0.35787 0.36103 0.37126 0.37175 0.38029 0.38588 0.39951 0.40145 0.40884 0.41286 0.42701 0.42911 0.43961 0.44324 0.44698 0.45373 0.46407 0.48009 0.49160 0.49176 0.50266 0.50509 0.51436 0.51512 0.51665 0.52324 0.53156 0.55251 0.55321 0.57493 0.61008 0.63241 0.63519 0.66320 0.70608 0.71689 0.73188 0.77683 0.83561 0.83682 0.84146 0.86887 0.87460 0.89104 0.89811 0.90285 0.93137 0.93225 0.95606 0.95745 0.96671 0.98489 0.99277 0.99477 0.99842 1.00191 1.00887 1.01063 1.01456 1.02512 1.04187 1.06961 1.07791 1.08435 1.08602 1.08768 1.10339 1.11319 1.11319 1.13203 1.14132 1.14681 1.15974 1.16433 1.17176 1.17584 1.18794 1.19711 1.20507 1.21267 1.23670 1.25416 1.27465 1.30120 1.33557 1.36439 1.37523 1.39005 1.40695 1.50408 1.50540 1.76359 22.41028 22.43144 22.50817 22.51165 22.54973 22.57477 22.58284 22.60248 22.62395 22.63052 22.65728 22.66000 22.67777 22.67831 22.68727 22.68740 22.73212 22.74222 41.54053</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="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">-0.268723 -0.359877 -0.359877 -0.353531 -0.353530 -0.378455 -0.378455 -0.354881 -0.354882 -0.456591 -0.456592 -0.695457 -0.695457 -0.171502 -0.171502 -0.213072 -0.213071 -0.316462 -0.316461 0.191323 0.187194 0.191323 0.187194 0.186989 0.189036 0.186989 0.189036 0.193705 0.209099 0.193706 0.209099 0.194879 0.195133 0.194880 0.195133 0.199186 0.209792 0.199185 0.209793 0.209864 0.209509 0.215367 0.209864 0.209509 0.215367 0.221411 0.221411 0.242328 0.242329 0.196536 0.182837 0.196537 0.182835</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.268723 0.018640 0.018640 0.022495 0.022495 0.024349 0.024349 0.035131 0.035131 -0.047614 -0.047614 -0.060716 -0.060716 0.049909 0.049910 0.029257 0.029257 0.062911 0.062911</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">-8.64997825e-07 5.19626092e-01 8.63252156e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.14942863e+02 1.52383717e-03 1.63786576e+02 -1.52585060e+01 -6.74725964e-07 1.61630998e+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">-1.8706 -0.0014 -0.0008 0.0020 2.8770 8.9466 14.7954 22.6708 24.2875</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="153">14.7950 16.6745 24.1811 39.9067 43.8613 51.4150 61.9509 66.0894 69.6094 77.5506 87.8001 106.2264 114.7834 125.9249 128.7562 133.0470 137.3051 142.2117 195.9327 204.1522 227.0539 227.2183 245.7613 255.0509 283.7992 286.5199 298.8781 346.2106 390.1214 420.9268 421.0207 485.4116 503.1120 541.5530 552.6511 722.3886 722.4128 735.3790 735.6362 767.2584 770.3209 798.7906 804.6761 874.5038 878.2312 886.8629 888.2095 894.0865 954.0730 966.6195 973.9812 976.6485 981.8467 982.0523 998.6745 1004.6149 1010.1923 1015.8506 1017.2952 1041.4038 1044.2634 1063.9591 1064.5013 1078.8750 1078.8929 1104.8081 1110.5324 1115.1853 1118.0545 1148.5430 1152.4154 1184.8953 1188.6156 1199.3044 1201.3399 1224.9435 1225.1269 1238.7271 1238.8890 1268.8563 1269.3784 1272.9509 1273.0063 1284.7073 1285.0979 1288.9946 1289.0319 1293.5085 1296.3274 1296.3386 1300.0779 1318.1941 1326.2543 1339.8001 1347.5966 1349.2027 1355.3911 1355.4371 1389.5671 1389.5700 1396.0808 1456.6888 1456.7504 1462.9578 1463.1496 1463.1605 1466.3364 1466.3481 1473.9019 1473.9083 1475.3737 1476.4060 1476.4107 1482.0577 1482.0666 1489.1218 1489.1344 1689.7896 1690.6243 2890.0310 2898.8272 2950.9672 2951.2575 2951.2607 2953.8770 2953.9280 2954.2349 2955.3172 2955.3195 2965.4683 2965.4824 2969.9529 2970.0056 2971.8007 2971.8174 2987.7777 2987.7800 3001.1108 3001.1156 3013.5385 3013.5462 3028.5900 3028.5947 3043.3505 3043.3868 3063.9419 3063.9710 3068.3881 3068.4033 3070.7050 3070.7167 3106.4268 3106.6691</array>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3208</scalar>
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                        x3="-9.930291"
                        y3="1.349537"
                        z3="-0.835165"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-9.684938"
                        y3="1.608189"
                        z3="0.903217"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.849822"
                        y3="1.185455"
                        z3="1.449704"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.555912"
                        y3="1.32642"
                        z3="-0.300424"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.849921"
                        y3="1.185597"
                        z3="-1.449657"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.555904"
                        y3="1.326386"
                        z3="0.300468"/>
                  <atom elementType="H"
                        id="a40"
                        x3="11.059538"
                        y3="-0.47684"
                        z3="-1.411834"/>
                  <atom elementType="H"
                        id="a41"
                        x3="11.306352"
                        y3="-0.735875"
                        z3="0.337616"/>
                  <atom elementType="H"
                        id="a42"
                        x3="12.006278"
                        y3="0.702791"
                        z3="-0.459397"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-11.059449"
                        y3="-0.477011"
                        z3="1.412083"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-11.306356"
                        y3="-0.735974"
                        z3="-0.337364"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-12.006267"
                        y3="0.702642"
                        z3="0.459752"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.515773"
                        y3="-1.008707"
                        z3="1.493178"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.515849"
                        y3="-1.008532"
                        z3="-1.493453"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.355069"
                        y3="0.458353"
                        z3="-0.984942"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.355026"
                        y3="0.458224"
                        z3="0.984791"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.292274"
                        y3="-1.788185"
                        z3="0.905368"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.164377"
                        y3="-1.875216"
                        z3="-0.890297"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.292317"
                        y3="-1.788074"
                        z3="-0.905851"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.164338"
                        y3="-1.875328"
                        z3="0.889798"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a19 a53" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1919999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H34O/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,8,9,4,5,2,3,6,7,10,11,14,15,16,17,18,19,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.3,16.3/rA:53OCCCCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s15;s1s16;s1s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
