<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222808</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.76047"
                        y3="-2.52184"
                        z3="0.45246"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.50412"
                        y3="-1.83579"
                        z3="-0.09914"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.38065"
                        y3="-0.31161"
                        z3="1.69049"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.06481"
                        y3="1.07719"
                        z3="-0.38182"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.87606"
                        y3="-0.22173"
                        z3="-0.09384"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.23959"
                        y3="1.04013"
                        z3="0.42173"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.12314"
                        y3="-0.16297"
                        z3="-0.03535"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.16851"
                        y3="-0.23186"
                        z3="-0.97064"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.01515"
                        y3="-1.49953"
                        z3="-0.26097"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.39145"
                        y3="-1.44803"
                        z3="0.36655"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.02418"
                        y3="1.03707"
                        z3="-0.64666"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.43579"
                        y3="0.11756"
                        z3="0.76642"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.9040"
                        y3="2.3190"
                        z3="-0.03618"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.19798"
                        y3="2.24128"
                        z3="0.3531"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.21313"
                        y3="2.33419"
                        z3="-0.83202"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.59357"
                        y3="1.6569"
                        z3="0.6875"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.05024"
                        y3="-1.48154"
                        z3="-0.71588"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.42085"
                        y3="-0.17369"
                        z3="-1.54159"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.81074"
                        y3="-0.23689"
                        z3="-2.47192"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.62202"
                        y3="1.00084"
                        z3="0.77137"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.6048"
                        y3="-1.56332"
                        z3="0.70485"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.62941"
                        y3="-0.70158"
                        z3="0.31225"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.3211"
                        y3="-0.29875"
                        z3="1.10127"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.99165"
                        y3="-0.08129"
                        z3="0.45467"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.17631"
                        y3="1.11428"
                        z3="-1.4747"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.20139"
                        y3="-0.20608"
                        z3="0.97757"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.96866"
                        y3="0.89136"
                        z3="1.49831"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.03966"
                        y3="-1.81463"
                        z3="-1.32621"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.30159"
                        y3="-1.52167"
                        z3="1.46749"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.98975"
                        y3="-2.33018"
                        z3="0.0603"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.87781"
                        y3="1.05781"
                        z3="-1.36992"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.26659"
                        y3="-0.17102"
                        z3="1.83593"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.3253"
                        y3="3.23663"
                        z3="-0.25191"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.11873"
                        y3="2.34719"
                        z3="1.04931"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.91004"
                        y3="3.03213"
                        z3="1.06267"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.19351"
                        y3="2.70297"
                        z3="-0.64825"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.82457"
                        y3="3.20625"
                        z3="-0.53127"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.9978"
                        y3="2.48141"
                        z3="-1.90812"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.32122"
                        y3="1.94687"
                        z3="-0.08857"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.9737"
                        y3="2.05816"
                        z3="1.64042"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.46027"
                        y3="-2.4016"
                        z3="-0.91529"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.8877"
                        y3="-1.49439"
                        z3="-1.43994"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.5027"
                        y3="-0.18767"
                        z3="-2.1393"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.99386"
                        y3="0.70492"
                        z3="-1.85217"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.00304"
                        y3="-1.06437"
                        z3="-1.8168"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.70362"
                        y3="-0.16789"
                        z3="-3.1015"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.15902"
                        y3="0.60412"
                        z3="-2.73663"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.28544"
                        y3="-1.15667"
                        z3="-2.75237"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.33035"
                        y3="1.84457"
                        z3="0.90231"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.82755"
                        y3="1.16777"
                        z3="1.52925"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.76935"
                        y3="-1.76278"
                        z3="1.4162"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.28259"
                        y3="-2.43504"
                        z3="0.80605"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.24709"
                        y3="-3.34766"
                        z3="0.50968"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.18565"
                        y3="0.63802"
                        z3="-0.35253"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.11932"
                        y3="0.44769"
                        z3="1.40573"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.77927"
                        y3="-0.84784"
                        z3="0.38934"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a53" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
               </bondArray>
               <formula concise="C21H32O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2228999999998</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/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,19,18,15,13,16,14,21,17,20,10,22,11,23,4,12,6,9,5,8,7,2,3,1/CRV:12.3,14.3,22.1,23.1/rA:56OO1O1CCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s5;s7s9;s8;s7;s4;s6;s11s13;s12s14;s8;s7;s8;s11;s17;s2s12;s3s20s21;s22;s4;s5;s6;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s1;s24;s24;s24;/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-15936.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=000222808.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000222808</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">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 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="59">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 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">9 53 22 23 5 6 13 25 8 9 26 7 14 27 10 12 18 11 17 19 10 28 29 30 15 20 31 16 22 32 15 33 34 16 35 36 37 38 39 40 21 41 42 43 44 45 46 47 48 23 49 50 23 51 52 24 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4524 0.9741 1.213 1.2124 1.5583 1.5325 1.5381 1.1198 1.5618 1.5498 1.1198 1.5611 1.5382 1.1201 1.5324 1.5635 1.5354 1.5644 1.5505 1.5433 1.5411 1.1122 1.107 1.109 1.541 1.5393 1.119 1.5494 1.5172 1.1206 1.5321 1.1061 1.1069 1.5495 1.1008 1.1027 1.1067 1.1073 1.1027 1.1016 1.5273 1.111 1.1071 1.0957 1.094 1.0991 1.0947 1.0964 1.0957 1.5121 1.1094 1.1106 1.5064 1.1152 1.1088 1.5036 1.0985 1.0957 1.101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">9 5 5 5 6 6 13 4 4 4 8 8 9 4 4 4 7 7 14 6 6 6 10 10 12 5 5 5 11 11 17 1 1 1 5 5 10 7 7 7 9 9 29 8 8 8 15 15 20 7 7 7 16 16 22 4 4 4 15 15 33 6 6 6 16 16 35 11 11 11 13 13 37 12 12 12 14 14 39 8 8 8 21 21 41 7 7 7 43 43 44 8 8 8 46 46 47 11 11 11 23 23 49 17 17 17 23 23 51 2 2 12 3 3 20 22 22 22 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">53 6 13 25 13 25 25 8 9 26 9 26 26 7 14 27 14 27 27 10 12 18 12 18 18 11 17 19 17 19 19 5 10 28 10 28 28 9 29 30 29 30 30 15 20 31 20 31 31 16 22 32 22 32 32 15 33 34 33 34 34 16 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 21 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 23 49 50 49 50 50 23 51 52 51 52 52 12 24 24 20 21 21 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="121">110.8018 109.0298 110.3289 108.6674 111.475 109.224 108.0632 109.4188 112.2185 108.4462 113.1906 107.2659 106.0266 110.2952 119.2131 107.5361 103.6571 108.4187 107.2964 107.4128 100.7628 113.7251 114.6353 110.1212 109.9696 109.3357 112.5559 110.7501 107.9798 109.3227 106.7999 104.0227 106.9702 107.2368 115.8206 111.3617 110.7613 110.9185 110.8153 109.6954 109.186 110.6942 105.3964 111.7141 112.5888 107.3634 109.5737 107.9475 107.432 103.7469 114.2117 108.448 116.1687 108.6536 105.3932 110.9451 109.9079 110.29 109.725 110.0832 105.761 104.8949 111.6705 111.4048 111.5563 110.9491 106.468 112.2647 109.8653 109.3392 109.7998 109.8749 105.4723 107.095 111.3659 110.668 110.0772 111.1059 106.578 113.7333 109.6325 109.3935 108.3869 109.4557 105.943 111.8864 111.991 110.7327 107.1158 107.2746 107.5961 111.726 111.7245 111.2753 107.3153 107.2622 107.2849 113.6258 109.804 110.3207 109.4327 108.1207 105.182 111.8691 109.3241 110.4226 109.784 110.1978 105.0155 121.6739 120.7603 117.4957 121.2765 122.3112 116.3733 111.134 112.7638 110.811 107.5245 106.6171 107.7134</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="207">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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="207">53 53 53 6 6 6 13 13 13 25 25 25 5 5 5 13 13 13 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 9 9 9 26 26 26 4 4 4 8 8 8 26 26 26 4 4 4 14 14 14 27 27 27 4 4 4 7 7 7 27 27 27 6 6 6 12 12 12 18 18 18 6 6 6 10 10 10 18 18 18 6 6 6 10 10 10 12 12 12 5 5 5 17 17 17 19 19 19 5 5 5 11 11 11 19 19 19 5 5 5 11 11 11 17 17 17 1 1 1 5 5 5 28 28 28 8 8 8 20 20 20 31 31 31 8 8 8 15 15 15 31 31 31 7 7 7 22 22 22 32 32 32 7 7 16 16 32 32 4 4 4 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 8 8 8 41 41 41 42 42 42 11 11 49 49 50 50 17 17 51 51 52 52 2 2 2 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="207">1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="207">9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="207">5 10 28 8 9 26 8 9 26 8 9 26 7 14 27 7 14 27 7 14 27 15 33 34 15 33 34 15 33 34 11 17 19 11 17 19 11 17 19 1 10 28 1 10 28 1 10 28 10 12 18 10 12 18 10 12 18 16 35 36 16 35 36 16 35 36 9 29 30 9 29 30 9 29 30 16 22 32 16 22 32 16 22 32 43 44 45 43 44 45 43 44 45 15 20 31 15 20 31 15 20 31 21 41 42 21 41 42 21 41 42 46 47 48 46 47 48 46 47 48 7 29 30 7 29 30 7 29 30 13 37 38 13 37 38 13 37 38 23 49 50 23 49 50 23 49 50 14 39 40 14 39 40 14 39 40 2 24 2 24 2 24 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 23 51 52 23 51 52 23 51 52 3 21 3 21 3 21 3 20 3 20 3 20 54 55 56 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="207">-172.597 -49.5324 69.3308 -176.7731 -50.2583 66.5255 60.4911 -172.9941 -56.2103 -57.8155 68.6993 -174.5168 62.6944 -177.6215 -55.3495 -175.2597 -55.5757 66.6963 -55.9155 63.7686 -173.9594 -57.9474 -179.4793 64.296 -179.24 59.2281 -56.9967 60.7287 -60.8032 -177.0279 -58.6358 -178.6343 61.8906 175.4044 55.4059 -64.0692 58.8095 -61.189 179.3359 161.7536 44.6854 -83.0555 -73.7956 169.1362 41.3953 43.5278 -73.5403 158.7188 -66.8096 172.9055 55.3072 164.4816 44.1967 -73.4016 50.6905 -69.5943 172.8073 -154.837 84.1793 -34.7281 -31.8236 -152.8073 88.2852 82.7722 -38.2115 -157.119 57.533 -63.9138 -179.8754 168.5799 47.1331 -68.8285 -66.7987 171.7545 55.7929 -39.3908 -166.8226 75.9959 -154.3697 78.1985 -38.983 80.9289 -46.5029 -163.6844 -57.6379 62.6458 -177.2573 62.9687 -176.7475 -56.6506 -169.7691 -49.4854 70.6115 55.5443 -68.2523 173.7108 178.3139 54.5173 -63.5196 -65.8498 170.3536 52.3167 63.6082 -57.9038 -173.6735 -57.1711 -178.6831 65.5473 -174.6464 63.8416 -51.9281 -175.7076 -55.4656 64.4273 -55.1735 65.0685 -175.0386 61.4134 -178.3445 -58.4516 -164.2502 -41.8515 73.7393 -48.8403 73.5585 -170.8507 79.1977 -158.4035 -42.8127 -53.7814 -176.2683 68.4277 71.6979 -50.789 -166.093 -171.5982 65.9149 -49.3891 -49.1746 -172.0955 72.4258 -174.1497 62.9294 -52.5492 68.8219 -54.099 -169.5777 20.6123 -99.7837 141.8551 146.8143 26.4183 -91.9429 -94.6285 144.9755 26.6143 -33.9663 149.0579 -154.7145 28.3097 84.9593 -92.0165 54.586 177.11 -67.3185 176.2251 -61.2509 54.3206 -67.7776 54.7463 170.3179 6.8561 128.0697 -114.1098 127.915 -110.8714 6.9491 -113.5553 7.6583 125.4788 52.8664 -68.9531 175.9892 175.069 53.2495 -61.8082 -69.8178 168.3627 53.305 -137.7127 44.5099 -14.5882 167.6344 99.4692 -78.3082 136.7023 -45.5453 -101.7429 76.0094 13.4522 -168.7954 104.2223 -134.9605 -14.1316 -78.7728 42.0443 162.8733</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="207">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">336</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 21736 NPrTT= 108480 LenC2= 19415 LenP2D= 61238.</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= 304 RedAO= T EigKep= 6.32D-04 NBF= 304</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 336</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="162">0.00142 0.00161 0.00269 0.00309 0.00345 0.00495 0.00519 0.00527 0.00664 0.00743 0.00797 0.00911 0.00983 0.01366 0.01401 0.01755 0.01959 0.02101 0.02452 0.02648 0.02774 0.03008 0.03394 0.03600 0.03620 0.03808 0.03858 0.03952 0.04022 0.04160 0.04370 0.04391 0.04454 0.04530 0.04650 0.04671 0.04749 0.04866 0.04876 0.04948 0.05004 0.05151 0.05186 0.05269 0.05286 0.05325 0.05484 0.05508 0.05551 0.05576 0.05596 0.05648 0.05775 0.05809 0.05914 0.06573 0.06968 0.06999 0.07064 0.07079 0.07171 0.07267 0.07398 0.07463 0.07544 0.08088 0.08186 0.08236 0.08254 0.08635 0.08975 0.09191 0.09212 0.09576 0.10084 0.10094 0.10929 0.12032 0.12574 0.13101 0.13672 0.13865 0.15002 0.15405 0.15704 0.15943 0.15994 0.15997 0.16000 0.16016 0.16035 0.16084 0.16192 0.16415 0.16739 0.17278 0.18034 0.19196 0.19885 0.20933 0.21437 0.21565 0.23389 0.24165 0.24805 0.25010 0.25217 0.26269 0.26447 0.26785 0.27001 0.27472 0.27548 0.27914 0.28060 0.28253 0.28473 0.28711 0.28839 0.29021 0.29093 0.29763 0.30337 0.30432 0.30834 0.31486 0.31554 0.31570 0.31656 0.31743 0.31924 0.32076 0.32200 0.32418 0.32629 0.32681 0.32709 0.32738 0.32888 0.32899 0.32915 0.32956 0.33004 0.33018 0.33389 0.33401 0.33505 0.33547 0.33595 0.33757 0.33888 0.34120 0.34169 0.34239 0.34254 0.34354 0.34439 0.36920 0.39212 0.52328 0.85278 0.98856</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.17238505D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00108124 0.00000076</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000064 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="387">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 R53 R54 R55 R56 R57 R58 R59 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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="387">2.80928 1.87360 2.38545 2.38522 2.98129 2.90883 2.92449 2.09637 2.99721 2.94415 2.10242 2.94613 2.93277 2.10850 2.91159 2.94873 2.93652 2.97718 2.95369 2.94174 2.93299 2.09852 2.09832 2.09483 2.92484 2.95117 2.10048 2.97523 2.89182 2.10925 2.91533 2.09224 2.09775 2.96637 2.08618 2.09060 2.09437 2.09376 2.08905 2.08675 2.92875 2.08126 2.09912 2.08492 2.08826 2.08420 2.09093 2.08469 2.08919 2.88442 2.08818 2.09616 2.87198 2.09429 2.08643 2.88335 2.09228 2.08917 2.08091 1.88399 1.92057 1.93881 1.90220 1.94094 1.88671 1.87288 1.93057 1.94110 1.85531 2.01238 1.88503 1.82905 1.97615 2.08309 1.85919 1.81521 1.85121 1.86456 1.86770 1.73385 1.97578 2.01652 1.93602 1.92607 1.90298 1.99616 1.93841 1.86534 1.91132 1.84681 1.87765 1.87517 1.89425 1.99521 1.91599 1.90277 1.96215 1.91340 1.92781 1.87559 1.90747 1.87468 1.96616 1.96942 1.85320 1.92296 1.88518 1.86052 1.81461 2.06161 1.86709 2.02260 1.86559 1.81985 1.95650 1.90875 1.90514 1.91171 1.92580 1.85301 1.82365 1.95772 1.93280 1.95172 1.93088 1.86839 1.95172 1.91212 1.91182 1.92287 1.90611 1.85675 1.83873 1.93162 1.94478 1.93010 1.95359 1.86634 2.00438 1.91897 1.87053 1.89192 1.89426 1.87995 1.95432 1.95574 1.91167 1.87208 1.88325 1.88394 1.91864 1.98165 1.93510 1.87392 1.86901 1.88106 1.98126 1.92335 1.91600 1.89641 1.87298 1.86995 1.93916 1.89142 1.94049 1.91251 1.90334 1.87571 2.13490 2.10783 2.03978 2.12928 2.14712 2.00675 1.91709 1.94108 1.91971 1.86434 1.89792 1.92252 -2.96621 -0.81027 1.24485 -3.13277 -0.87289 1.10830 0.99323 -3.03007 -1.04888 -1.06672 1.19316 -3.10884 1.03201 -3.10587 -0.99599 -3.09524 -0.94993 1.15995 -1.04356 1.10176 -3.07155 -0.96736 -3.09110 1.17173 -3.11286 1.04659 -0.97376 1.11027 -1.01347 -3.03382 -0.97830 -3.06510 1.12936 3.08371 0.99691 -1.09181 1.04540 -1.04140 -3.13012 2.91808 0.83728 -1.30699 -1.14925 3.05313 0.90887 0.92046 -1.16034 2.97858 -1.07608 3.10434 1.06221 2.91980 0.81703 -1.22510 0.95663 -1.14614 3.09492 -2.78500 1.38062 -0.70556 -0.56251 -2.68008 1.51692 1.39100 -0.72656 -2.81275 0.98678 -1.09823 3.12247 2.89846 0.81345 -1.24903 -1.17612 3.02206 0.95957 -0.75575 -3.02504 1.21457 -2.74593 1.26796 -0.77561 1.32362 -0.94567 -2.98924 -1.06205 1.04246 3.13269 1.03778 -3.14089 -1.05067 -2.98768 -0.88316 1.20706 0.96754 -1.22362 3.02761 3.13370 0.94254 -1.08941 -1.15664 2.93539 0.90343 1.11600 -1.02294 -3.06157 -0.99179 -3.13073 1.11383 -3.02787 1.11638 -0.92225 -3.02013 -0.92076 1.19985 -0.91739 1.18198 -2.98060 1.08736 -3.09646 -0.97584 -3.00272 -0.89581 1.13332 -0.92052 1.18638 -3.06767 1.23089 -2.94539 -0.91625 -0.95417 -3.09123 1.16144 1.26195 -0.87510 -2.90562 -2.99535 1.15079 -0.87973 -0.89300 -3.02458 1.20302 -3.10730 1.04430 -1.01128 1.13459 -0.99699 -3.05257 0.42555 -1.66116 2.54770 2.71796 0.63126 -1.44307 -1.54585 2.65062 0.57630 -0.28022 2.90047 -2.44975 0.73094 1.78841 -1.31408 0.94315 3.07405 -1.17577 3.06519 -1.08709 0.94627 -1.18417 0.94673 2.98009 0.08187 2.16958 -2.03455 2.20339 -1.99208 0.08698 -1.99888 0.08884 2.16789 0.94810 -1.15401 3.07143 3.10154 0.99943 -1.05832 -1.14443 3.03665 0.97890 -2.30646 0.82666 -0.16000 2.97312 1.85647 -1.29359 2.30060 -0.83243 -1.89300 1.25716 0.15572 -2.97730 1.87872 -2.34433 -0.20964 -1.30133 0.75880 2.89349</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="387">2.80947 1.87358 2.38548 2.38522 2.98120 2.90871 2.92454 2.09638 2.99719 2.94402 2.10244 2.94617 2.93283 2.10852 2.91166 2.94878 2.93654 2.97715 2.95370 2.94178 2.93301 2.09847 2.09830 2.09481 2.92493 2.95121 2.10050 2.97510 2.89170 2.10932 2.91536 2.09224 2.09773 2.96641 2.08615 2.09062 2.09436 2.09374 2.08907 2.08673 2.92881 2.08129 2.09910 2.08492 2.08821 2.08417 2.09091 2.08467 2.08919 2.88436 2.08815 2.09617 2.87189 2.09428 2.08642 2.88329 2.09229 2.08918 2.08085 1.88410 1.92071 1.93868 1.90235 1.94095 1.88649 1.87294 1.93046 1.94141 1.85528 2.01234 1.88512 1.82882 1.97594 2.08293 1.85950 1.81524 1.85126 1.86455 1.86766 1.73378 1.97561 2.01655 1.93615 1.92616 1.90305 1.99625 1.93836 1.86539 1.91118 1.84679 1.87742 1.87510 1.89415 1.99543 1.91621 1.90271 1.96231 1.91332 1.92790 1.87551 1.90743 1.87462 1.96616 1.96942 1.85318 1.92300 1.88515 1.86052 1.81452 2.06184 1.86709 2.02254 1.86541 1.81992 1.95651 1.90882 1.90505 1.91167 1.92583 1.85303 1.82367 1.95771 1.93284 1.95172 1.93086 1.86837 1.95187 1.91208 1.91189 1.92286 1.90598 1.85671 1.83873 1.93157 1.94481 1.93005 1.95367 1.86636 2.00444 1.91901 1.87056 1.89184 1.89427 1.87990 1.95433 1.95571 1.91166 1.87207 1.88323 1.88401 1.91864 1.98168 1.93522 1.87384 1.86895 1.88103 1.98136 1.92338 1.91593 1.89641 1.87293 1.86993 1.93926 1.89130 1.94042 1.91255 1.90335 1.87574 2.13499 2.10779 2.03974 2.12926 2.14707 2.00682 1.91713 1.94101 1.91973 1.86420 1.89813 1.92246 -2.96839 -0.81237 1.24259 -3.13232 -0.87233 1.10872 0.99368 -3.02952 -1.04847 -1.06636 1.19363 -3.10851 1.03214 -3.10602 -0.99599 -3.09517 -0.95015 1.15988 -1.04355 1.10148 -3.07168 -0.96755 -3.09129 1.17153 -3.11312 1.04632 -0.97405 1.11023 -1.01352 -3.03388 -0.97862 -3.06559 1.12888 3.08309 0.99611 -1.09259 1.04504 -1.04194 -3.13065 2.91678 0.83610 -1.30842 -1.15045 3.05205 0.90753 0.91919 -1.16149 2.97717 -1.07647 3.10397 1.06185 2.91973 0.81698 -1.22514 0.95654 -1.14621 3.09486 -2.78416 1.38146 -0.70472 -0.56205 -2.67961 1.51740 1.39153 -0.72603 -2.81221 0.98671 -1.09824 3.12254 2.89829 0.81334 -1.24907 -1.17604 3.02220 0.95978 -0.75615 -3.02545 1.21392 -2.74626 1.26763 -0.77618 1.32303 -0.94627 -2.99008 -1.06206 1.04243 3.13271 1.03769 -3.14100 -1.05072 -2.98756 -0.88307 1.20721 0.96732 -1.22390 3.02734 3.13366 0.94244 -1.08950 -1.15675 2.93522 0.90328 1.11634 -1.02256 -3.06116 -0.99163 -3.13053 1.11405 -3.02756 1.11673 -0.92188 -3.02196 -0.92267 1.19802 -0.91927 1.18002 -2.98247 1.08547 -3.09842 -0.97773 -3.00158 -0.89474 1.13426 -0.91959 1.18725 -3.06694 1.23222 -2.94412 -0.91513 -0.95367 -3.09078 1.16192 1.26249 -0.87462 -2.90511 -2.99480 1.15128 -0.87921 -0.89287 -3.02455 1.20310 -3.10721 1.04430 -1.01124 1.13470 -0.99698 -3.05251 0.42625 -1.66036 2.54850 2.71885 0.63224 -1.44209 -1.54504 2.65154 0.57721 -0.28029 2.90027 -2.44985 0.73072 1.78853 -1.31409 0.94289 3.07383 -1.17611 3.06500 -1.08724 0.94600 -1.18434 0.94660 2.97984 0.08115 2.16877 -2.03533 2.20267 -1.99290 0.08619 -1.99963 0.08799 2.16707 0.94783 -1.15431 3.07120 3.10129 0.99915 -1.05853 -1.14477 3.03627 0.97859 -2.30593 0.82643 -0.15936 2.97300 1.85706 -1.29376 2.30014 -0.83212 -1.89352 1.25741 0.15527 -2.97699 1.88130 -2.34194 -0.20736 -1.29862 0.76132 2.89591</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000113 0.000012 0.006453 0.001081</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">-3.003376e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">9 53 22 23 5 6 13 25 8 9 26 7 14 27 10 12 18 11 17 19 10 28 29 30 15 20 31 16 22 32 15 33 34 16 35 36 37 38 39 40 21 41 42 43 44 45 46 47 48 23 49 50 23 51 52 24 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4866 0.9915 1.2623 1.2622 1.5776 1.5393 1.5476 1.1094 1.5861 1.558 1.1126 1.559 1.552 1.1158 1.5407 1.5604 1.5539 1.5755 1.563 1.5567 1.5521 1.1105 1.1104 1.1085 1.5478 1.5617 1.1115 1.5744 1.5303 1.1162 1.5427 1.1072 1.1101 1.5697 1.104 1.1063 1.1083 1.108 1.1055 1.1043 1.5498 1.1014 1.1108 1.1033 1.1051 1.1029 1.1065 1.1032 1.1056 1.5264 1.105 1.1092 1.5198 1.1083 1.1041 1.5258 1.1072 1.1055 1.1012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="121">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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">9 5 5 5 6 6 13 4 4 4 8 8 9 4 4 4 7 7 14 6 6 6 10 10 12 5 5 5 11 11 17 1 1 1 5 5 10 7 7 7 9 9 29 8 8 8 15 15 20 7 7 7 16 16 22 4 4 4 15 15 33 6 6 6 16 16 35 11 11 11 13 13 37 12 12 12 14 14 39 8 8 8 21 21 41 7 7 7 43 43 44 8 8 8 46 46 47 11 11 11 23 23 49 17 17 17 23 23 51 2 2 12 3 3 20 22 22 22 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">53 6 13 25 13 25 25 8 9 26 9 26 26 7 14 27 14 27 27 10 12 18 12 18 18 11 17 19 17 19 19 5 10 28 10 28 28 9 29 30 29 30 30 15 20 31 20 31 31 16 22 32 22 32 32 15 33 34 33 34 34 16 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 21 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 23 49 50 49 50 50 23 51 52 51 52 52 12 24 24 20 21 21 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="121">107.9446 110.0406 111.0859 108.9881 111.2078 108.1003 107.308 110.6135 111.2168 106.3016 115.3011 108.0041 104.7968 113.2249 119.3521 106.5239 104.0038 106.0665 106.8314 107.0114 99.3423 113.2036 115.5383 110.9256 110.3559 109.0329 114.3714 111.0629 106.8759 109.5107 105.8147 107.5817 107.4396 108.5326 114.3174 109.778 109.0207 112.4227 109.6299 110.4553 107.4635 109.2899 107.4115 112.6525 112.8394 106.1803 110.1774 108.0128 106.6001 103.9696 118.1215 106.9764 115.8865 106.8904 104.2696 112.099 109.3632 109.1563 109.5331 110.3403 106.1698 104.4874 112.1692 110.7416 111.8256 110.631 107.0506 111.8254 109.5567 109.5393 110.1722 109.2121 106.3837 105.3517 110.6739 111.4276 110.5868 111.9327 106.9337 114.8427 109.9491 107.1738 108.3993 108.533 107.7131 111.9741 112.0554 109.5304 107.2625 107.9023 107.9419 109.9297 113.5401 110.8731 107.3679 107.0866 107.7765 113.5179 110.1997 109.7789 108.6564 107.3139 107.1404 111.1055 108.3701 111.1818 109.579 109.0532 107.4704 122.3208 120.7699 116.8709 121.9987 123.0211 114.9783 109.8411 111.2157 109.991 106.8188 108.7426 110.1524</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="206">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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="206">53 53 53 6 6 6 13 13 13 25 25 25 5 5 5 13 13 13 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 9 9 9 26 26 26 4 4 4 8 8 8 26 26 26 4 4 4 14 14 14 27 27 27 4 4 4 7 7 7 27 27 27 6 6 6 12 12 12 18 18 18 6 6 6 10 10 10 18 18 18 6 6 6 10 10 10 12 12 12 5 5 5 17 17 17 19 19 19 5 5 5 11 11 11 19 19 19 5 5 5 11 11 11 17 17 17 1 1 1 5 5 5 28 28 28 8 8 8 20 20 20 31 31 31 8 8 8 15 15 15 31 31 31 7 7 7 22 22 22 32 32 32 7 7 16 16 32 32 4 4 4 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 8 8 8 41 41 41 42 42 42 11 11 49 49 50 50 17 17 51 51 52 52 2 2 2 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="206">1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="206">9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="206">5 10 28 8 9 26 8 9 26 8 9 26 7 14 27 7 14 27 7 14 27 15 33 34 15 33 34 15 33 34 11 17 19 11 17 19 11 17 19 1 10 28 1 10 28 1 10 28 10 12 18 10 12 18 10 12 18 16 35 36 16 35 36 16 35 36 9 29 30 9 29 30 9 29 30 16 22 32 16 22 32 16 22 32 43 44 45 43 44 45 43 44 45 15 20 31 15 20 31 15 20 31 21 41 42 21 41 42 21 41 42 46 47 48 46 47 48 46 47 48 7 29 30 7 29 30 7 29 30 13 37 38 13 37 38 13 37 38 23 49 50 23 49 50 23 49 50 14 39 40 14 39 40 14 39 40 2 24 2 24 2 24 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 23 51 52 23 51 52 23 51 52 3 21 3 21 3 21 3 20 3 20 3 20 54 55 56 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="206">-169.9513 -46.4248 71.3245 -179.4946 -50.0129 63.5008 56.9081 -173.6103 -60.0966 -61.1188 68.3629 -178.1234 59.1295 -177.9531 -57.0659 -177.3442 -54.4269 66.4604 -59.7914 63.1259 -175.9868 -55.4259 -177.1072 67.1351 -178.3535 59.9652 -55.7926 63.6139 -58.0675 -173.8252 -56.0527 -175.6175 64.7077 176.6834 57.1185 -62.5563 59.8969 -59.668 -179.3428 167.1935 47.9724 -74.885 -65.8473 174.9316 52.0742 52.7386 -66.4825 170.6601 -61.6546 177.8657 60.8603 167.2923 46.8126 -70.1928 54.8109 -65.6687 177.3259 -159.5688 79.1037 -40.4259 -32.2297 -153.5571 86.9133 79.6984 -41.629 -161.1586 56.5383 -62.9239 178.9045 166.0696 46.6074 -71.5643 -67.3867 173.1511 54.9794 -43.3011 -173.3217 69.59 -157.3303 72.649 -44.4392 75.838 -54.1827 -171.2709 -60.8512 59.7288 179.4897 59.4603 -179.9598 -60.1989 -171.1814 -50.6014 69.1594 55.4358 -70.1081 173.4696 179.5477 54.0037 -62.4186 -66.2707 168.1853 51.763 63.9419 -58.6102 -175.415 -56.8256 -179.3777 63.8175 -173.484 63.9639 -52.8409 -173.0409 -52.7559 68.7463 -52.5628 67.7222 -170.7755 62.3011 -177.4139 -55.9116 -172.0431 -51.3264 64.9344 -52.7421 67.9746 -175.7646 70.5251 -168.7582 -52.4974 -54.6701 -177.1141 66.5458 72.3043 -50.1398 -166.4798 -171.6207 65.9353 -50.4048 -51.1653 -173.2956 68.928 -178.0354 59.8343 -57.9422 65.0072 -57.1231 -174.8995 24.3822 -95.1775 145.9725 155.7279 36.1682 -82.6817 -88.5708 151.8695 33.0195 -16.0554 166.1849 -140.3605 41.8798 102.4683 -75.2914 54.0384 176.1302 -67.3667 175.6223 -62.2859 54.2172 -67.8482 54.2437 170.7467 4.6906 124.308 -116.5711 126.245 -114.1375 4.9834 -114.5271 5.0903 124.2112 54.3222 -66.1197 175.9799 177.7052 57.2634 -60.637 -65.5708 173.9874 56.087 -132.1504 47.3641 -9.1675 170.3471 106.3681 -74.1173 131.8145 -47.6945 -108.4612 72.0298 8.9221 -170.5869 107.6426 -134.3204 -12.0117 -74.5607 43.4763</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="206">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">
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                        <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="-0.760466"
                                 y3="-2.52184"
                                 z3="0.452458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.504115"
                                 y3="-1.835794"
                                 z3="-0.099136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.380652"
                                 y3="-0.311608"
                                 z3="1.690491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.064813"
                                 y3="1.077194"
                                 z3="-0.381818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.876062"
                                 y3="-0.221726"
                                 z3="-0.093835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.239593"
                                 y3="1.040133"
                                 z3="0.421726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.123136"
                                 y3="-0.162972"
                                 z3="-0.035347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.168506"
                                 y3="-0.231864"
                                 z3="-0.970637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.015154"
                                 y3="-1.499527"
                                 z3="-0.260969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.391448"
                                 y3="-1.448027"
                                 z3="0.36655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.024183"
                                 y3="1.037068"
                                 z3="-0.646661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.435788"
                                 y3="0.117563"
                                 z3="0.766424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.904004"
                                 y3="2.318996"
                                 z3="-0.036184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.197983"
                                 y3="2.241277"
                                 z3="0.353099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.213132"
                                 y3="2.334191"
                                 z3="-0.832015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.593574"
                                 y3="1.6569"
                                 z3="0.687498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.050241"
                                 y3="-1.481539"
                                 z3="-0.71588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.42085"
                                 y3="-0.173694"
                                 z3="-1.541593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.810744"
                                 y3="-0.236893"
                                 z3="-2.471923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.622015"
                                 y3="1.000842"
                                 z3="0.771367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.604797"
                                 y3="-1.56332"
                                 z3="0.704845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.629408"
                                 y3="-0.701577"
                                 z3="0.312252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.321097"
                                 y3="-0.298749"
                                 z3="1.101271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.99165"
                                 y3="-0.081294"
                                 z3="0.454665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.17631"
                                 y3="1.114275"
                                 z3="-1.474698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.201388"
                                 y3="-0.206078"
                                 z3="0.977569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.968663"
                                 y3="0.891361"
                                 z3="1.498313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.039661"
                                 y3="-1.814634"
                                 z3="-1.326211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.301592"
                                 y3="-1.521669"
                                 z3="1.467487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.989754"
                                 y3="-2.330178"
                                 z3="0.060298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.877807"
                                 y3="1.057811"
                                 z3="-1.369917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.266586"
                                 y3="-0.171024"
                                 z3="1.835927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.325299"
                                 y3="3.236634"
                                 z3="-0.25191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.118728"
                                 y3="2.347185"
                                 z3="1.049307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.910041"
                                 y3="3.032132"
                                 z3="1.06267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.193513"
                                 y3="2.702974"
                                 z3="-0.648252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.824565"
                                 y3="3.20625"
                                 z3="-0.531274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.997804"
                                 y3="2.481407"
                                 z3="-1.908119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.321223"
                                 y3="1.946873"
                                 z3="-0.08857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.9737"
                                 y3="2.058161"
                                 z3="1.640422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.46027"
                                 y3="-2.401597"
                                 z3="-0.915294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.887699"
                                 y3="-1.494385"
                                 z3="-1.439937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.5027"
                                 y3="-0.187669"
                                 z3="-2.139304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.993862"
                                 y3="0.704916"
                                 z3="-1.852171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.00304"
                                 y3="-1.06437"
                                 z3="-1.816804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.703619"
                                 y3="-0.167889"
                                 z3="-3.101499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.159018"
                                 y3="0.604118"
                                 z3="-2.736628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.285439"
                                 y3="-1.156665"
                                 z3="-2.752373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.330355"
                                 y3="1.844571"
                                 z3="0.90231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.827549"
                                 y3="1.167773"
                                 z3="1.529247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.769353"
                                 y3="-1.762779"
                                 z3="1.416199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.282587"
                                 y3="-2.435041"
                                 z3="0.806053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.247085"
                                 y3="-3.347664"
                                 z3="0.509676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.185646"
                                 y3="0.638017"
                                 z3="-0.352532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.119321"
                                 y3="0.447685"
                                 z3="1.405726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.779273"
                                 y3="-0.847839"
                                 z3="0.38934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a53" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a24 a56" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                        </bondArray>
                        <formula concise="C21H32O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2228999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,19,18,15,13,16,14,21,17,20,10,22,11,23,4,12,6,9,5,8,7,2,3,1/CRV:12.3,14.3,22.1,23.1/rA:56OO1O1CCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s5;s7s9;s8;s7;s4;s6;s11s13;s12s14;s8;s7;s8;s11;s17;s2s12;s3s20s21;s22;s4;s5;s6;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5239028 0.1419084 0.1290325</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-9.94717 -9.91328 -9.91189 -9.90584 -9.90250 -9.89991 -9.89915 -9.89912 -9.89857 -9.89842 -9.89448 -9.88997 -9.88892 -9.88816 -9.88761 -9.88079 -9.87754 -9.87721 -9.87663 -0.98455 -0.95830 -0.93735 -0.79840 -0.77676 -0.72842 -0.71532 -0.69619 -0.69319 -0.67417 -0.65844 -0.64590 -0.63095 -0.61808 -0.59733 -0.56851 -0.55969 -0.53802 -0.53704 -0.51019 -0.48937 -0.48056 -0.46975 -0.46214 -0.45097 -0.43930 -0.43717 -0.42386 -0.41706 -0.40586 -0.40321 -0.39722 -0.39652 -0.38889 -0.38613 -0.37533 -0.37260 -0.36792 -0.36151 -0.35843 -0.35573 -0.34533 -0.34266 -0.34241 -0.33708 -0.33146 -0.32526 -0.32222 -0.32100 -0.31561 -0.30660 -0.30438 -0.30192 -0.29685 -0.29486 -0.28753 -0.28436 -0.28191 -0.27568 -0.27123 -0.26341 -0.25570 -0.24673 -0.23517 -0.21398 -0.20103 -0.17599</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="213">-0.06116 -0.03633 0.04100 0.05581 0.06275 0.07015 0.07472 0.08515 0.08851 0.09116 0.09541 0.10181 0.10980 0.11149 0.11649 0.12281 0.12417 0.12624 0.12962 0.13428 0.13589 0.14139 0.14269 0.15045 0.15230 0.15397 0.15887 0.16018 0.16237 0.16763 0.17153 0.17587 0.18235 0.18424 0.18679 0.18998 0.19875 0.20018 0.20267 0.20582 0.21220 0.21432 0.21646 0.21919 0.22829 0.22879 0.23780 0.24041 0.24222 0.24531 0.24997 0.25406 0.25645 0.26259 0.26492 0.26808 0.27310 0.27595 0.28460 0.28953 0.29628 0.30530 0.31113 0.31677 0.32077 0.32885 0.34102 0.34492 0.35178 0.35873 0.36710 0.37176 0.37698 0.37967 0.38145 0.38800 0.38859 0.39951 0.40313 0.41361 0.41606 0.42203 0.43275 0.43854 0.44166 0.44723 0.45253 0.45702 0.46780 0.46855 0.47486 0.48710 0.49238 0.49717 0.50688 0.51442 0.51695 0.52571 0.52993 0.53573 0.54229 0.54412 0.56279 0.56970 0.57526 0.58093 0.58648 0.59603 0.60233 0.61230 0.62311 0.63844 0.64378 0.64851 0.66980 0.67898 0.69144 0.70722 0.74111 0.74991 0.75801 0.78192 0.79623 0.81713 0.82650 0.83462 0.85286 0.85602 0.86956 0.87880 0.88877 0.90456 0.91337 0.91897 0.92809 0.93415 0.93894 0.94858 0.96634 0.97031 0.97823 0.98726 1.00073 1.01275 1.03014 1.04013 1.05769 1.06240 1.06436 1.07105 1.07881 1.08498 1.09455 1.09990 1.11054 1.11896 1.12356 1.14136 1.14403 1.16494 1.17681 1.19104 1.19811 1.20887 1.21318 1.23276 1.24192 1.25530 1.26942 1.27950 1.29656 1.30290 1.32563 1.33775 1.35416 1.35881 1.38002 1.39475 1.43474 1.45709 1.49680 1.50936 1.52420 1.57515 1.65677 1.67686 1.69069 1.71542 1.82223 22.40657 22.45936 22.51381 22.57105 22.59410 22.60105 22.62015 22.63440 22.64491 22.65758 22.67425 22.67934 22.69415 22.69958 22.71077 22.71314 22.72136 22.74010 22.75248 22.77374 22.77908 41.55102 41.56157 41.56455</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="304">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                                 y3="-1.581249"
                                 z3="0.840449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.703023"
                                 y3="-0.689863"
                                 z3="0.471466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.312971"
                                 y3="-0.299227"
                                 z3="1.288235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.005778"
                                 y3="-0.16718"
                                 z3="1.069555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.130307"
                                 y3="1.142721"
                                 z3="-1.585812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.06299"
                                 y3="-0.259099"
                                 z3="0.895528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.065935"
                                 y3="0.9096"
                                 z3="1.316315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.138811"
                                 y3="-1.681754"
                                 z3="-1.537175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.296219"
                                 y3="-1.470936"
                                 z3="1.303848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.018893"
                                 y3="-2.33152"
                                 z3="-0.087407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.971321"
                                 y3="1.054762"
                                 z3="-1.176606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.174007"
                                 y3="-0.000794"
                                 z3="1.743048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.330819"
                                 y3="3.23622"
                                 z3="-0.366868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.011486"
                                 y3="2.343001"
                                 z3="1.004807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.924879"
                                 y3="3.10059"
                                 z3="0.799814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.230451"
                                 y3="2.68852"
                                 z3="-0.901848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.865467"
                                 y3="3.209435"
                                 z3="-0.427634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.135917"
                                 y3="2.489787"
                                 z3="-1.87626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.375605"
                                 y3="1.933155"
                                 z3="-0.309826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.049813"
                                 y3="2.186168"
                                 z3="1.417147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.643128"
                                 y3="-2.412884"
                                 z3="-0.899033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.064324"
                                 y3="-1.400966"
                                 z3="-1.283135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.655109"
                                 y3="-0.219609"
                                 z3="-2.333086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.097185"
                                 y3="0.763135"
                                 z3="-1.991575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.195502"
                                 y3="-1.018327"
                                 z3="-1.919569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.031438"
                                 y3="-0.130427"
                                 z3="-3.004858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.38848"
                                 y3="0.540231"
                                 z3="-2.8603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.640035"
                                 y3="-1.226128"
                                 z3="-2.835188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.221558"
                                 y3="1.846385"
                                 z3="1.15422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.698092"
                                 y3="1.05738"
                                 z3="1.634302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.741428"
                                 y3="-1.769721"
                                 z3="1.474575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.324825"
                                 y3="-2.427841"
                                 z3="0.982988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.048932"
                                 y3="-3.447528"
                                 z3="0.139208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.389227"
                                 y3="0.672957"
                                 z3="0.458815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.847869"
                                 y3="0.225715"
                                 z3="2.090789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.761453"
                                 y3="-0.968011"
                                 z3="1.08381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a53" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a24 a56" order="S"/>
                        </bondArray>
                        <formula concise="C21H32O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2228999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,19,18,15,13,16,14,21,17,20,10,22,11,23,4,12,6,9,5,8,7,2,3,1/CRV:12.3,14.3,22.1,23.1/rA:56OO1O1CCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s5;s7s9;s8;s7;s4;s6;s11s13;s12s14;s8;s7;s8;s11;s17;s2s12;s3s20s21;s22;s4;s5;s6;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4960639 0.1368188 0.1253761</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= 286 287 288 288 289 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 21736 NPrTT= 108480 LenC2= 19301 LenP2D= 60686.</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= 304 RedAO= T EigKep= 6.25D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 289 289 289 290 291 MxSgAt= 56 MxSgA2= 56.</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">-1043.10942741253</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.32274031296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213312900426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.59215848366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.269418170704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.70405560472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.888102878941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.59982753998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.895771935257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69843652087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098608980893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69884461646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000408095596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69896856827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123951807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69897247414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003905865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69901301501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040540875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69902472177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011706762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69902313496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001586813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69902494895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001813986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69902500309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69902500415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69902500429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69902500431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1043.69902500</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.039366224925e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.098267179617e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.681494074802e+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">IVT=      299558 IEndB=      299558 NGot=   939524096 MDV=   939333899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333899 LenY=   939241042</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">Fock matrices will be formed incrementally for  20 cycles.</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">2.14520636e+00 9.29807928e-01 -5.03360230e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 8 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016030224 -0.009074262 0.011659673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007785826 -0.070109274 -0.025918596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068706109 -0.000740691 0.036404515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002311548 0.004346411 0.004670397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001439179 0.002541451 -0.002605096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001622320 -0.004333391 -0.005378096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001794197 -0.003437025 0.015325049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006860364 -0.003857498 -0.004657937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000304763 -0.001826532 0.002867239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006117063 -0.001146999 -0.004447932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000558208 0.002862476 -0.005959939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008586835 0.000387133 -0.000621153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001096545 0.003095005 -0.002559185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004083994 0.006228100 0.000509405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003889710 0.007181924 -0.005121543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008005420 0.007463475 0.003566364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004893090 -0.008944449 -0.007767464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000254467 -0.000723603 -0.005005342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003188421 0.002706519 -0.000320447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001002788 0.009682690 0.002024782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002659356 -0.012856681 0.005399177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008381084 0.054086898 0.027080504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050765867 -0.000896821 -0.022180020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017126583 -0.000712918 0.000836686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109675 0.002967974 0.009706680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006431450 -0.000151475 -0.004862211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001912288 -0.002366624 -0.003962990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003545867 0.005273087 0.000299791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003323449 0.003581101 0.001354650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002009288 -0.000464323 -0.002013875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003424340 -0.001405984 0.002977379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000718005 0.000657936 -0.004222372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000431640 0.000535445 -0.000701502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001029100 -0.001256949 0.002025893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000723960 0.002239039 0.001007917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000208952 -0.000119264 -0.002807751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001864716 0.000494002 0.000705910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001505864 0.000285804 -0.000211887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001352376 0.000274476 -0.000485093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001698047 0.001683942 0.001246318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003160826 0.004726698 0.000960835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002212003 0.003590129 -0.001240767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002808583 -0.000678637 -0.003075552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003812537 0.006750699 -0.002483936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000722019 -0.002222618 0.000374870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006904456 0.000253424 -0.002461140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001284645 0.002474990 -0.004116840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001923637 -0.005580175 -0.002203104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000596117 -0.003340422 0.000097903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000166397 -0.002384723 -0.000728437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001904648 0.003043269 -0.003944327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001701449 0.003989950 0.000615893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009180505 -0.011715594 0.000084626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000679291 0.004961050 -0.003186586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002035274 0.005119857 0.004490863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001079715 -0.003138023 -0.001042201</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070109274</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011363903</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">-1043.71807618116</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71810503478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028853619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71810452200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000512787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71810529556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000773569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71810533649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71810535309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71810535358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71810535366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</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">-1043.71810535</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">1.038308320991e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.029225820300e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.647536529150e+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">IVT=      299558 IEndB=      299558 NGot=   939524096 MDV=   939333899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333899 LenY=   939241042</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">Fock matrices will be formed incrementally for  20 cycles.</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="304">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304</array>
                     <array dataType="xsd:string" dictRef="x:label" size="304">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V 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="304">-18.761657 -18.759323 -18.738351 -9.997204 -9.971726 -9.950597 -9.919847 -9.918024 -9.912887 -9.911378 -9.906383 -9.905419 -9.904456 -9.904273 -9.902650 -9.901122 -9.895110 -9.894229 -9.893311 -9.892494 -9.884349 -9.883102 -9.882638 -9.882453 -0.956692 -0.931934 -0.925700 -0.796514 -0.772521 -0.727633 -0.713481 -0.693606 -0.692510 -0.674501 -0.656862 -0.644387 -0.629723 -0.618337 -0.597741 -0.570027 -0.556817 -0.539779 -0.537866 -0.510654 -0.490108 -0.480891 -0.468658 -0.458337 -0.450589 -0.437643 -0.432125 -0.421374 -0.413671 -0.404765 -0.401181 -0.396070 -0.394103 -0.389489 -0.385768 -0.376020 -0.371102 -0.367660 -0.361600 -0.358493 -0.354416 -0.343816 -0.342009 -0.339633 -0.335061 -0.331430 -0.324780 -0.321881 -0.320369 -0.315552 -0.307263 -0.305358 -0.302048 -0.298521 -0.292256 -0.290532 -0.285276 -0.284167 -0.279547 -0.274115 -0.265047 -0.257127 -0.250850 -0.239323 -0.216875 -0.203206 -0.179757 -0.071681 -0.048976 0.036142 0.054625 0.059547 0.066356 0.073742 0.079741 0.085336 0.087777 0.095313 0.100451 0.104597 0.109972 0.115512 0.117729 0.120779 0.124320 0.127293 0.129121 0.130580 0.135791 0.137409 0.145669 0.146362 0.148714 0.152432 0.154614 0.156272 0.164220 0.166804 0.172039 0.172789 0.178696 0.182835 0.184101 0.193704 0.195228 0.196118 0.203602 0.204712 0.207522 0.211008 0.213293 0.219752 0.221528 0.228218 0.231139 0.236356 0.238387 0.242952 0.248345 0.250085 0.252261 0.256363 0.260174 0.266619 0.270949 0.271523 0.282788 0.289859 0.301415 0.302486 0.303505 0.311217 0.316723 0.331616 0.333008 0.340874 0.346376 0.355019 0.361583 0.367131 0.367933 0.371982 0.373090 0.381953 0.388184 0.391643 0.398420 0.406175 0.412416 0.425426 0.429815 0.434656 0.440742 0.445644 0.448689 0.456718 0.458836 0.462167 0.471037 0.480451 0.485012 0.493716 0.495728 0.506858 0.509213 0.515891 0.521764 0.526982 0.531320 0.542729 0.552939 0.562621 0.566435 0.573994 0.581754 0.593277 0.600743 0.614903 0.625136 0.633222 0.642727 0.659702 0.671880 0.688865 0.706039 0.732187 0.747682 0.760629 0.784362 0.791586 0.814663 0.818260 0.824752 0.845937 0.856188 0.860810 0.875088 0.878644 0.896138 0.901060 0.913018 0.918680 0.927954 0.933540 0.944657 0.955868 0.972709 0.984159 0.988440 1.000736 1.006221 1.021335 1.030320 1.050425 1.051974 1.060506 1.068632 1.070467 1.077850 1.084698 1.093907 1.113065 1.113865 1.119773 1.135439 1.138388 1.154268 1.159607 1.171684 1.184945 1.201363 1.205942 1.222306 1.226639 1.255927 1.256822 1.268163 1.278204 1.286670 1.303892 1.316819 1.332980 1.350111 1.368094 1.379824 1.413789 1.443516 1.481140 1.492060 1.505787 1.560797 1.625992 1.666312 1.681559 1.689383 1.802219 22.403077 22.453853 22.511518 22.563801 22.594378 22.598300 22.610409 22.623742 22.628816 22.652734 22.664482 22.669090 22.680694 22.688599 22.699135 22.700324 22.714100 22.730964 22.747037 22.763501 22.774886 41.539278 41.550425 41.553543</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="304">29.116815 29.117938 29.117160 15.956514 15.956600 15.959428 15.955697 15.958158 15.959945 15.958046 15.954475 15.957346 15.958200 15.956787 15.955959 15.957227 15.955297 15.956866 15.954817 15.956890 15.955153 15.955467 15.956480 15.955723 2.634210 2.637283 2.508491 1.307264 1.307124 1.406238 1.402096 1.470543 1.428596 1.453929 1.482556 1.472583 1.473399 1.342316 1.459195 1.417704 1.422877 1.422955 1.352578 1.432797 1.111938 1.481283 1.366728 1.198335 1.320329 1.190339 1.200347 1.173518 1.075066 1.166873 1.091141 1.083116 1.161237 1.254713 1.377199 1.267574 1.282255 1.422154 1.136264 1.258186 1.175478 1.376639 1.484574 1.275758 1.245467 1.354480 1.366333 1.369364 1.453619 1.367732 1.288375 1.366804 1.475507 1.288531 1.484829 1.407515 1.297840 1.320812 1.590352 1.396445 1.537636 1.509517 1.506065 1.559378 2.175524 2.286815 2.296452 2.013029 2.045382 1.496491 1.127347 1.087853 1.203008 1.093922 1.260438 1.167797 1.124400 1.115322 1.137459 1.379887 1.297484 1.229240 1.225160 1.146293 1.186069 1.110266 1.233056 1.099034 1.172236 1.286582 1.199009 1.214846 1.333515 1.158250 1.313381 1.272198 1.298336 1.327971 1.333482 1.405843 1.112831 1.277572 1.249658 1.418785 1.387770 1.451405 1.528981 1.493011 1.645999 1.413845 1.361088 1.417278 1.495338 1.639807 1.429085 1.528921 1.432394 1.557889 1.421717 1.407022 1.490253 1.548457 1.560336 1.522841 1.504168 1.523959 1.694681 1.550195 1.447145 1.586998 1.863736 1.636912 1.721801 1.836649 1.773126 1.701779 2.126198 1.877109 1.975070 2.120883 1.946006 2.163933 2.002721 2.050485 2.146394 2.099314 1.895613 2.289890 2.096736 2.019242 2.158515 2.064111 2.090335 1.970274 2.293215 2.288852 2.072647 2.432153 2.292636 2.502841 2.248412 2.140693 1.717873 2.240667 2.278563 2.298576 2.188577 2.251418 2.054154 2.363602 2.265202 2.107020 2.044092 2.111042 2.064928 1.941432 2.195030 2.081350 2.159143 2.062294 2.118927 2.088946 2.032156 2.237530 2.364036 2.249420 2.363741 2.198211 2.233184 2.233813 2.449846 2.540062 2.477374 2.559359 2.628108 2.586427 2.985274 2.527095 2.896756 2.689496 2.710357 2.799808 2.903787 2.686980 2.920359 2.948832 2.957584 2.744187 2.872162 2.870889 2.803205 2.979833 2.983855 2.814754 2.998952 2.842603 2.889700 2.899088 2.943971 2.841966 2.907827 2.780330 2.786155 2.911911 2.826141 2.710117 2.768361 2.794608 2.826009 2.680019 2.731593 2.750918 2.877001 2.915792 2.673721 2.741434 2.809915 2.746849 2.877157 2.872679 3.058646 2.872636 2.910188 2.845047 2.854555 3.038740 3.112496 3.129991 3.181719 3.024886 3.141104 3.617845 4.178784 4.492002 4.635249 4.893664 57.421090 57.418494 57.414288 57.412148 57.410048 57.410149 57.398995 57.390314 57.412740 57.405784 57.395645 57.397656 57.383006 57.400970 57.378383 57.382603 57.389816 57.394680 57.396540 57.399276 57.396500 105.845174 105.844998 105.844764</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.038308320991D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12520.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 06:25:17 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="304">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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               <property>
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               <property>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O C C C 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</array>
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                     </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">2.15281375e+00 1.09058112e+00 -4.52075248e-01</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2407</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.1214 21.3310 0.5663</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.9208 10.6216 8.2992 7.1214 21.3310 0.5663</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">222.8266 -25.4891 15.0011 -25.7199 68.4674 -50.5593 33.7966 -1.3167 7.0857 -10.0987</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9883.2455 -1878.5425 -1163.7387 165.2431 665.4597 -9.6611 13.7008 42.6234 17.2126 -1905.9363 -1809.8627 -514.2544 -4.4875 -14.3975 -17.9939</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">-1043.7181054</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.675E-9</scalar>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,19,18,15,13,16,14,21,17,20,10,22,11,23,4,12,6,9,5,8,7,2,3,1/CRV:12.3,14.3,22.1,23.1/rA:56OO1O1CCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s5;s7s9;s8;s7;s4;s6;s11s13;s12s14;s8;s7;s8;s11;s17;s2s12;s3s20s21;s22;s4;s5;s6;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222808</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H32O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.67571"
                        y3="-2.67934"
                        z3="0.14627"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.66635"
                        y3="-1.80234"
                        z3="-0.12396"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.42132"
                        y3="-0.28465"
                        z3="1.89198"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.06528"
                        y3="1.07524"
                        z3="-0.49593"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.86155"
                        y3="-0.25385"
                        z3="-0.19863"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.29044"
                        y3="1.05214"
                        z3="0.2327"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.19143"
                        y3="-0.15032"
                        z3="-0.18307"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.25625"
                        y3="-0.25001"
                        z3="-0.95385"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.02605"
                        y3="-1.51018"
                        z3="-0.44583"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.43418"
                        y3="-1.43551"
                        z3="0.20264"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.06355"
                        y3="1.03655"
                        z3="-0.53542"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.45392"
                        y3="0.17015"
                        z3="0.67616"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.89316"
                        y3="2.32097"
                        z3="-0.09873"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.23206"
                        y3="2.28124"
                        z3="0.12675"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.27384"
                        y3="2.34376"
                        z3="-0.78665"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.65105"
                        y3="1.72198"
                        z3="0.49796"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.16596"
                        y3="-1.48029"
                        z3="-0.63464"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.55223"
                        y3="-0.15117"
                        z3="-1.69454"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.05654"
                        y3="-0.25925"
                        z3="-2.49766"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.56283"
                        y3="0.98459"
                        z3="0.9434"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.63058"
                        y3="-1.58125"
                        z3="0.84045"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.70302"
                        y3="-0.68986"
                        z3="0.47147"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.31297"
                        y3="-0.29923"
                        z3="1.28824"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.00578"
                        y3="-0.16718"
                        z3="1.06956"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.13031"
                        y3="1.14272"
                        z3="-1.58581"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.06299"
                        y3="-0.2591"
                        z3="0.89553"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.06594"
                        y3="0.9096"
                        z3="1.31632"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.13881"
                        y3="-1.68175"
                        z3="-1.53718"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.29622"
                        y3="-1.47094"
                        z3="1.30385"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.01889"
                        y3="-2.33152"
                        z3="-0.08741"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.97132"
                        y3="1.05476"
                        z3="-1.17661"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.17401"
                        y3="-0.00079"
                        z3="1.74305"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.33082"
                        y3="3.23622"
                        z3="-0.36687"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.01149"
                        y3="2.3430"
                        z3="1.00481"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.92488"
                        y3="3.10059"
                        z3="0.79981"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.23045"
                        y3="2.68852"
                        z3="-0.90185"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.86547"
                        y3="3.20944"
                        z3="-0.42763"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.13592"
                        y3="2.48979"
                        z3="-1.87626"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.37561"
                        y3="1.93316"
                        z3="-0.30983"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.04981"
                        y3="2.18617"
                        z3="1.41715"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.64313"
                        y3="-2.41288"
                        z3="-0.89903"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.06432"
                        y3="-1.40097"
                        z3="-1.28314"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.65511"
                        y3="-0.21961"
                        z3="-2.33309"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.09719"
                        y3="0.76314"
                        z3="-1.99158"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.1955"
                        y3="-1.01833"
                        z3="-1.91957"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.03144"
                        y3="-0.13043"
                        z3="-3.00486"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.38848"
                        y3="0.54023"
                        z3="-2.8603"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.64004"
                        y3="-1.22613"
                        z3="-2.83519"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.22156"
                        y3="1.84639"
                        z3="1.15422"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.69809"
                        y3="1.05738"
                        z3="1.6343"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.74143"
                        y3="-1.76972"
                        z3="1.47458"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.32483"
                        y3="-2.42784"
                        z3="0.98299"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.04893"
                        y3="-3.44753"
                        z3="0.13921"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.38923"
                        y3="0.67296"
                        z3="0.45882"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.84787"
                        y3="0.22572"
                        z3="2.09079"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.76145"
                        y3="-0.96801"
                        z3="1.08381"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a53" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
               </bondArray>
               <formula concise="C21H32O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2228999999998</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/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,19,18,15,13,16,14,21,17,20,10,22,11,23,4,12,6,9,5,8,7,2,3,1/CRV:12.3,14.3,22.1,23.1/rA:56OO1O1CCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s5;s7s9;s8;s7;s4;s6;s11s13;s12s14;s8;s7;s8;s11;s17;s2s12;s3s20s21;s22;s4;s5;s6;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s1;s24;s24;s24;/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-13991.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=000222808-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">000222808</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">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 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">0.000372 0.000077 0.074459 0.013569</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">-7.824534e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2299.6628881062</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">704</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">C21H32O3</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="0.724281"
                                 y3="-2.674523"
                                 z3="-0.088957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.621704"
                                 y3="-1.819485"
                                 z3="0.173974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.448588"
                                 y3="-0.313607"
                                 z3="-1.935537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.09439"
                                 y3="1.096226"
                                 z3="0.427413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.897251"
                                 y3="-0.237644"
                                 z3="0.172222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.26412"
                                 y3="1.040485"
                                 z3="-0.294217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.156322"
                                 y3="-0.152235"
                                 z3="0.166157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.294964"
                                 y3="-0.200028"
                                 z3="0.920923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.018073"
                                 y3="-1.489877"
                                 z3="0.465911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.3931"
                                 y3="-1.445473"
                                 z3="-0.178716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.092977"
                                 y3="1.076117"
                                 z3="0.45542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.424158"
                                 y3="0.131469"
                                 z3="-0.698107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.91331"
                                 y3="2.332398"
                                 z3="-0.015565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.21252"
                                 y3="2.267057"
                                 z3="-0.226232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.29661"
                                 y3="2.386582"
                                 z3="0.665283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.629687"
                                 y3="1.687325"
                                 z3="-0.572098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.210589"
                                 y3="-1.435244"
                                 z3="0.639987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.510964"
                                 y3="-0.103565"
                                 z3="1.678302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.101584"
                                 y3="-0.157722"
                                 z3="2.464988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.586535"
                                 y3="0.976579"
                                 z3="-1.022882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.669792"
                                 y3="-1.583818"
                                 z3="-0.832772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.667338"
                                 y3="-0.728211"
                                 z3="-0.458881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.342807"
                                 y3="-0.313929"
                                 z3="-1.326926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.975566"
                                 y3="-0.233732"
                                 z3="-1.068889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.097157"
                                 y3="1.199738"
                                 z3="1.515187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.094269"
                                 y3="-0.279079"
                                 z3="-0.921965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.043186"
                                 y3="0.862338"
                                 z3="-1.373286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.089244"
                                 y3="-1.624754"
                                 z3="1.562944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.25941"
                                 y3="-1.517669"
                                 z3="-1.278656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.971348"
                                 y3="-2.334403"
                                 z3="0.144208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.00322"
                                 y3="1.121411"
                                 z3="1.091737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.147584"
                                 y3="-0.074176"
                                 z3="-1.759731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.346687"
                                 y3="3.253028"
                                 z3="0.223597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.027016"
                                 y3="2.317437"
                                 z3="-1.119705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.912898"
                                 y3="3.064712"
                                 z3="-0.928153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.209121"
                                 y3="2.709212"
                                 z3="0.78786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.881675"
                                 y3="3.242883"
                                 z3="0.274436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.162265"
                                 y3="2.568919"
                                 z3="1.74986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.352183"
                                 y3="1.92178"
                                 z3="0.231095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.034908"
                                 y3="2.117571"
                                 z3="-1.504876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.694331"
                                 y3="-2.361255"
                                 z3="0.938255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.1111"
                                 y3="-1.328676"
                                 z3="1.28156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.610869"
                                 y3="-0.145025"
                                 z3="2.314982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.060077"
                                 y3="0.817197"
                                 z3="1.946304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.148205"
                                 y3="-0.96622"
                                 z3="1.935517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.077764"
                                 y3="-0.006066"
                                 z3="2.963336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.430316"
                                 y3="0.649825"
                                 z3="2.802995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.692153"
                                 y3="-1.114888"
                                 z3="2.837068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.23932"
                                 y3="1.834446"
                                 z3="-1.265778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.718582"
                                 y3="1.020784"
                                 z3="-1.712172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.779197"
                                 y3="-1.798924"
                                 z3="-1.456305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.368423"
                                 y3="-2.430782"
                                 z3="-0.949313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.102068"
                                 y3="-3.445606"
                                 z3="-0.053026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.361465"
                                 y3="0.624544"
                                 z3="-0.485529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.824123"
                                 y3="0.124979"
                                 z3="-2.103593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.726569"
                                 y3="-1.038908"
                                 z3="-1.052602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a53" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a24 a56" order="S"/>
                        </bondArray>
                        <formula concise="C21H32O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2228999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,19,18,15,13,16,14,21,17,20,10,22,11,23,4,12,6,9,5,8,7,2,3,1/CRV:12.3,14.3,22.1,23.1/rA:56OO1O1CCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s5;s7s9;s8;s7;s4;s6;s11s13;s12s14;s8;s7;s8;s11;s17;s2s12;s3s20s21;s22;s4;s5;s6;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4960639 0.1368188 0.1253761</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= 21736 NPrTT= 108480 LenC2= 19301 LenP2D= 60686.</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= 304 RedAO= T EigKep= 6.25D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 289 289 290 290 290 MxSgAt= 56 MxSgA2= 56.</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">-1043.14640103886</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.34745573524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201054696372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.55225711650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204801381265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.03657020512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.515686911381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53914170980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.502571504680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71768474569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.178543035885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71758760844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000097137241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71796704892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000379440472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71800225841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035209497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71800735605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005097639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71813859156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131235507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71814920559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010614027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71814736187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001843719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71814940715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002045277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71814947596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71814947672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71814947683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.71814947686</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">-1043.71814948</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.038308106343e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.029225657836e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.647536513911e+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">IVT=      300070 IEndB=      300070 NGot=   939524096 MDV=   939333387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333387 LenY=   939240530</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">Fock matrices will be formed incrementally for  20 cycles.</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</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= 939523228 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 790000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 2.32D+02 4.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 5.11D+01 1.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 4.87D-02 1.18D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 2.55D-05 4.13D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.75D-09 2.84D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.15D-13 2.75D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 4.77D-16 1.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 756 with 171 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 221.04 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">266.457 -2.162 212.498 -2.858 -3.885 184.162</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">381.721 -2.318 371.510 -17.455 -14.290 344.891</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">PT12960S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 07:19:33 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-18.76165 -18.75932 -18.73835 -9.99720 -9.97173 -9.95059 -9.91985 -9.91802 -9.91289 -9.91138 -9.90638 -9.90542 -9.90446 -9.90428 -9.90265 -9.90112 -9.89510 -9.89424 -9.89332 -9.89250 -9.88435 -9.88310 -9.88264 -9.88246 -0.95669 -0.93193 -0.92570 -0.79651 -0.77253 -0.72763 -0.71348 -0.69360 -0.69251 -0.67450 -0.65686 -0.64439 -0.62972 -0.61834 -0.59774 -0.57003 -0.55682 -0.53978 -0.53787 -0.51065 -0.49011 -0.48089 -0.46866 -0.45834 -0.45059 -0.43765 -0.43212 -0.42138 -0.41367 -0.40476 -0.40118 -0.39607 -0.39410 -0.38949 -0.38577 -0.37602 -0.37110 -0.36766 -0.36160 -0.35849 -0.35442 -0.34382 -0.34201 -0.33963 -0.33506 -0.33143 -0.32478 -0.32188 -0.32037 -0.31555 -0.30726 -0.30536 -0.30205 -0.29852 -0.29226 -0.29053 -0.28528 -0.28417 -0.27955 -0.27412 -0.26504 -0.25713 -0.25085 -0.23932 -0.21687 -0.20320 -0.17976</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="213">-0.07168 -0.04898 0.03614 0.05463 0.05955 0.06635 0.07374 0.07975 0.08533 0.08778 0.09531 0.10045 0.10460 0.10997 0.11551 0.11773 0.12078 0.12432 0.12729 0.12912 0.13058 0.13579 0.13741 0.14567 0.14636 0.14871 0.15243 0.15461 0.15627 0.16422 0.16680 0.17204 0.17279 0.17870 0.18283 0.18410 0.19370 0.19523 0.19612 0.20360 0.20471 0.20752 0.21101 0.21329 0.21975 0.22153 0.22822 0.23114 0.23635 0.23839 0.24295 0.24835 0.25008 0.25226 0.25636 0.26017 0.26662 0.27095 0.27152 0.28279 0.28986 0.30142 0.30248 0.30350 0.31122 0.31672 0.33161 0.33300 0.34086 0.34638 0.35502 0.36158 0.36713 0.36793 0.37198 0.37309 0.38195 0.38819 0.39164 0.39842 0.40618 0.41241 0.42543 0.42981 0.43465 0.44074 0.44564 0.44869 0.45672 0.45883 0.46217 0.47103 0.48044 0.48501 0.49372 0.49573 0.50685 0.50921 0.51588 0.52176 0.52698 0.53131 0.54273 0.55294 0.56264 0.56642 0.57398 0.58177 0.59328 0.60075 0.61491 0.62514 0.63322 0.64269 0.65970 0.67188 0.68886 0.70604 0.73219 0.74768 0.76063 0.78435 0.79158 0.81466 0.81825 0.82474 0.84594 0.85619 0.86080 0.87509 0.87864 0.89614 0.90106 0.91302 0.91867 0.92795 0.93353 0.94465 0.95587 0.97271 0.98417 0.98844 1.00073 1.00622 1.02134 1.03032 1.05042 1.05196 1.06050 1.06864 1.07045 1.07784 1.08470 1.09391 1.11306 1.11386 1.11977 1.13543 1.13838 1.15426 1.15960 1.17168 1.18494 1.20136 1.20594 1.22231 1.22663 1.25593 1.25682 1.26816 1.27820 1.28668 1.30389 1.31681 1.33298 1.35012 1.36810 1.37982 1.41378 1.44352 1.48113 1.49206 1.50578 1.56080 1.62601 1.66631 1.68156 1.68938 1.80223 22.40308 22.45385 22.51152 22.56380 22.59438 22.59830 22.61041 22.62374 22.62881 22.65273 22.66448 22.66909 22.68069 22.68860 22.69914 22.70032 22.71410 22.73096 22.74703 22.76350 22.77488 41.53928 41.55043 41.55354</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.466699 -0.220141 -0.205058 -0.145739 -0.133545 -0.121196 0.403159 0.324708 -0.193709 -0.602588 -0.072377 -0.223005 -0.518274 -0.551967 -0.477489 -0.471150 -0.444936 -0.841643 -0.811515 -0.598341 -0.540096 0.149312 0.166932 -0.767811 0.234106 0.211842 0.214863 0.222970 0.214981 0.234402 0.206971 0.245623 0.221399 0.214101 0.215436 0.237574 0.201401 0.216180 0.225110 0.211005 0.244116 0.194994 0.217933 0.222179 0.262623 0.217777 0.218737 0.223187 0.238545 0.233261 0.253668 0.233131 0.343499 0.238726 0.237158 0.255676</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O C C C 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="24">-0.123200 -0.220141 -0.205058 0.088366 0.078297 0.093667 0.403159 0.324708 0.029260 -0.153205 0.134594 0.022617 -0.082774 -0.098957 -0.059908 -0.035035 -0.005827 -0.138908 -0.151815 -0.126536 -0.053296 0.149312 0.166932 -0.036251</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">-2.15719493e+00 1.09305765e+00 4.23910097e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.66457496e+02 -2.16206123e+00 2.12498473e+02 -2.85798016e+00 -3.88498616e+00 1.84162295e+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">-22.9332 -8.4975 -3.6425 -0.0010 -0.0008 -0.0007 25.9412 42.8870 49.1021</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="162">25.7809 42.8779 49.0368 66.7505 89.9027 95.1244 112.8460 121.3394 136.0794 149.5987 163.4522 185.6787 211.5210 220.0198 231.6231 247.1732 256.7669 269.4290 287.5918 302.9396 306.2801 317.0504 322.6688 338.1412 359.8211 371.9746 392.6807 395.4289 411.6504 424.9909 437.6758 454.0202 477.3686 492.8009 501.3014 516.1513 538.3978 556.5975 585.7479 599.2647 632.9580 644.5727 668.9262 722.5759 734.5128 765.6899 808.8239 815.5488 822.2053 836.8207 865.7414 874.5978 883.3061 908.0594 911.3097 932.7968 945.7665 948.8204 951.2138 957.6146 980.6749 983.9016 1001.5877 1004.6620 1010.1775 1020.3720 1024.2142 1035.4352 1041.7674 1048.2208 1064.0655 1068.0564 1087.3383 1095.5503 1105.4960 1114.6261 1131.5799 1134.0909 1149.3491 1156.7813 1163.9362 1181.9872 1189.7031 1197.3793 1207.8621 1212.9165 1222.4737 1230.3326 1240.5178 1247.2489 1249.4239 1257.7599 1261.8790 1264.5127 1276.7694 1282.4078 1287.5711 1298.3628 1306.1773 1308.8396 1314.1759 1315.6505 1322.6369 1332.2525 1334.9981 1338.3230 1341.8643 1348.0505 1354.6560 1363.1962 1365.4684 1383.4069 1387.5422 1391.4794 1439.7986 1446.5144 1450.7849 1455.7284 1457.2266 1463.8306 1465.5802 1469.3058 1473.6933 1477.1393 1482.2950 1483.1277 1488.0187 1497.6005 1616.9386 1629.5456 2905.5729 2915.8476 2946.2095 2953.7998 2957.9596 2959.8721 2965.4941 2966.0773 2974.2137 2977.1996 2979.4296 2980.1872 2981.0957 2989.8554 2992.2824 2994.4175 3008.9251 3019.1382 3025.1445 3031.2513 3048.2832 3055.6287 3061.0130 3065.1746 3068.3546 3072.3589 3079.6946 3080.8408 3082.8938 3096.4255 3119.1666 3545.4503</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="162">4.9189 4.4392 4.6411 4.7328 1.3336 2.5235 3.3655 2.4486 2.3588 2.7661 1.2540 2.9543 2.3109 1.9036 2.1329 2.8100 2.9152 2.8934 2.8332 1.3637 2.8052 2.5653 2.1834 2.8860 3.9113 2.4781 3.4316 2.9629 3.3331 3.6061 2.8165 2.5263 2.8231 3.1396 3.0532 2.8652 2.9613 2.9809 2.5549 2.9295 3.1700 2.5444 3.5857 2.5787 2.5625 2.2196 2.5663 2.9144 1.9283 1.5010 2.0357 2.0727 2.3905 2.0101 1.8085 2.0123 2.1842 3.0582 1.9216 2.4946 1.7690 1.8208 2.0031 1.7312 2.2454 2.5962 1.8895 2.0306 2.1655 2.3776 2.3549 1.9351 2.1720 1.8720 1.4158 2.4592 1.9034 2.0965 1.7662 1.8333 1.7078 1.5697 2.3950 1.7627 1.5012 1.2898 1.7546 1.5346 1.5102 1.6414 1.3935 1.4955 1.3955 1.6396 1.7326 1.3790 1.5845 1.3477 1.2855 1.4417 1.3303 1.4136 1.3665 1.5754 1.4858 1.3989 1.4537 1.4555 1.4642 1.4460 1.2905 1.4500 1.2252 1.2170 1.0766 1.0894 1.0544 1.0811 1.0854 1.0765 1.0800 1.0781 1.0871 1.0559 1.0689 1.0710 1.0656 1.0657 8.1816 9.2585 1.0809 1.0799 1.0791 1.0785 1.0684 1.0664 1.0725 1.0692 1.0657 1.0594 1.0702 1.0371 1.0502 1.0620 1.0573 1.0412 1.0625 1.0966 1.1013 1.1012 1.1022 1.0974 1.0979 1.0959 1.0984 1.1031 1.0927 1.0975 1.0967 1.0987 1.1005 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="162">0.0019 0.0048 0.0066 0.0124 0.0064 0.0135 0.0253 0.0212 0.0257 0.0365 0.0197 0.0600 0.0609 0.0543 0.0674 0.1011 0.1132 0.1238 0.1381 0.0737 0.1550 0.1519 0.1339 0.1944 0.2984 0.2020 0.3118 0.2730 0.3328 0.3837 0.3179 0.3068 0.3790 0.4492 0.4521 0.4497 0.5057 0.5441 0.5165 0.6198 0.7483 0.6229 0.9453 0.7933 0.8145 0.7667 0.9891 1.1421 0.7680 0.6193 0.8990 0.9341 1.0989 0.9765 0.8849 1.0316 1.1511 1.6221 1.0244 1.3478 1.0024 1.0385 1.1839 1.0295 1.3500 1.5926 1.1679 1.2827 1.3847 1.5392 1.5710 1.3006 1.5130 1.3238 1.0195 1.8001 1.4360 1.5887 1.3746 1.4454 1.3632 1.2921 1.9973 1.4890 1.2904 1.1180 1.5450 1.3686 1.3693 1.5044 1.2817 1.3939 1.3092 1.5447 1.6641 1.3362 1.5477 1.3386 1.2921 1.4551 1.3537 1.4417 1.4084 1.6475 1.5602 1.4762 1.5422 1.5584 1.5831 1.5832 1.4177 1.6349 1.3898 1.3883 1.3149 1.3430 1.3075 1.3498 1.3580 1.3591 1.3667 1.3713 1.3911 1.3575 1.3837 1.3880 1.3902 1.4082 12.6031 14.4851 5.3764 5.4096 5.5189 5.5441 5.5076 5.5047 5.5569 5.5420 5.5544 5.5326 5.5974 5.4269 5.4991 5.5934 5.5778 5.5004 5.6678 5.8892 5.9383 5.9614 6.0342 6.0369 6.0611 6.0664 6.0928 6.1349 6.1061 6.1378 6.1412 6.2063 6.3081 7.8943</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="162">0.5737 4.5674 1.5269 1.8293 0.9853 2.5122 0.5826 3.1832 2.1838 0.8997 0.2546 0.0811 1.7168 0.5253 2.0729 5.3278 3.5709 1.5823 2.6319 83.0894 13.6345 4.4387 16.3251 0.4350 0.1553 4.7627 1.9272 2.6395 3.0054 0.4573 1.3229 1.3177 2.1607 1.2734 0.8395 7.0087 8.4264 4.9642 4.2102 21.3148 0.7865 1.6160 10.9178 1.1781 2.0857 8.0909 2.0515 3.0205 7.8211 2.0571 3.6202 7.8852 12.4214 0.9421 8.9867 6.5156 10.4434 27.6194 14.9386 8.3030 1.6308 1.7504 11.6982 4.4483 3.8266 4.7886 5.8008 4.2404 9.7124 6.7522 7.3409 4.9803 3.8749 3.8274 2.8073 8.1017 11.2220 6.4484 0.3359 13.5071 15.3832 26.9549 6.4171 33.9044 3.6266 7.6651 18.1051 27.2693 15.1049 20.6375 1.7780 27.7338 9.9483 12.1179 3.7737 11.7409 12.2635 6.6116 4.7656 2.0066 0.5026 11.3266 2.3671 20.0452 3.6195 14.6309 4.7121 8.1396 4.7544 8.6427 64.2529 1.7441 32.9426 24.1131 24.6970 13.4678 21.5510 10.7243 19.0647 18.2139 4.0813 10.0599 5.1550 10.6926 8.3489 4.8630 6.4100 9.4997 98.2332 219.8177 6.0584 22.6933 0.8368 10.2466 11.6745 12.8281 26.9247 34.4379 16.5813 20.6385 41.1311 2.4839 96.4962 26.2520 20.6737 36.6611 42.8980 48.4566 22.4024 79.7412 3.8638 24.2777 40.7077 6.3559 26.0681 67.4871 11.7450 28.5438 43.4057 12.5222 16.8089 4.6929</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="56">8 8 8 6 6 6 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</array>
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               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.887</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.793</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.744</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.812</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.352</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.676</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.857</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.057123</scalar>
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               </property>
               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2405</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-174.9460 -145.3884 -147.8290</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.4913 21.8879 -0.5749</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.8915 10.6661 8.2255 -6.4913 21.8879 -0.5749</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9899.1339 -1880.1517 -1162.1811 -160.3820 701.9639 -14.4069 -1.6196 62.1037 -4.0314 -1905.1919 -1821.5716 -513.9115 9.8816 -8.3063 13.3346</array>
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                        x3="-3.56283"
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                        id="a21"
                        x3="-3.630577"
                        y3="-1.581249"
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                        x3="4.703023"
                        y3="-0.689863"
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                        x3="-4.312971"
                        y3="-0.299227"
                        z3="1.288235"/>
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                        x3="6.005778"
                        y3="-0.16718"
                        z3="1.069555"/>
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                        y3="-1.470936"
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                        y3="-2.33152"
                        z3="-0.087407"/>
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                        z3="-1.176606"/>
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                        z3="-0.366868"/>
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                        z3="1.417147"/>
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                        x3="-2.698092"
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                        id="a51"
                        x3="-2.741428"
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                        id="a52"
                        x3="-4.324825"
                        y3="-2.427841"
                        z3="0.982988"/>
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                        id="a53"
                        x3="-0.048932"
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                        id="a54"
                        x3="6.389227"
                        y3="0.672957"
                        z3="0.458815"/>
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                        id="a55"
                        x3="5.847869"
                        y3="0.225715"
                        z3="2.090789"/>
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                        id="a56"
                        x3="6.761453"
                        y3="-0.968011"
                        z3="1.08381"/>
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                  <bond atomRefs2="a1 a53" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2228999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,19,18,15,13,16,14,21,17,20,10,22,11,23,4,12,6,9,5,8,7,2,3,1/CRV:12.3,14.3,22.1,23.1/rA:56OO1O1CCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s5;s7s9;s8;s7;s4;s6;s11s13;s12s14;s8;s7;s8;s11;s17;s2s12;s3s20s21;s22;s4;s5;s6;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
