<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192160</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.18611"
                        y3="-1.75295"
                        z3="-0.55185"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.04605"
                        y3="1.60269"
                        z3="-0.0133"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.1659"
                        y3="-2.5878"
                        z3="0.73203"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.62728"
                        y3="-0.52005"
                        z3="0.32473"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.35782"
                        y3="-0.14328"
                        z3="1.17272"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.64179"
                        y3="0.6365"
                        z3="0.20267"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1065"
                        y3="1.32918"
                        z3="1.10638"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.92756"
                        y3="0.27576"
                        z3="-0.60544"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.3425"
                        y3="-1.7232"
                        z3="0.99109"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.93606"
                        y3="1.90451"
                        z3="-0.29445"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.72032"
                        y3="-1.15139"
                        z3="0.66904"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.95972"
                        y3="-0.98735"
                        z3="-0.98983"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.96554"
                        y3="2.38217"
                        z3="0.78536"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.57405"
                        y3="-0.98596"
                        z3="0.02861"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.58859"
                        y3="-2.14413"
                        z3="0.20476"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.87035"
                        y3="1.69829"
                        z3="2.38468"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.0443"
                        y3="-0.55812"
                        z3="0.31459"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.65886"
                        y3="0.04326"
                        z3="-2.09986"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.94041"
                        y3="1.43743"
                        z3="-0.47122"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.12331"
                        y3="0.77261"
                        z3="-0.13129"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.22489"
                        y3="-1.31472"
                        z3="0.22441"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.28172"
                        y3="1.31958"
                        z3="-0.70659"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.40956"
                        y3="-0.8035"
                        z3="-0.32363"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.42089"
                        y3="0.51491"
                        z3="-0.81372"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.66861"
                        y3="1.05223"
                        z3="-1.43518"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.57893"
                        y3="-0.35973"
                        z3="2.24391"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.00013"
                        y3="0.84467"
                        z3="1.24812"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.62043"
                        y3="-1.47105"
                        z3="2.03008"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.64153"
                        y3="-2.5803"
                        z3="1.05509"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.66766"
                        y3="2.7009"
                        z3="-0.5276"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.38552"
                        y3="1.70808"
                        z3="-1.23694"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.83593"
                        y3="-2.01961"
                        z3="1.35443"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.55078"
                        y3="-1.69623"
                        z3="-1.58878"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.60718"
                        y3="-0.14727"
                        z3="-1.61108"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.45542"
                        y3="3.30972"
                        z3="0.44575"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.51259"
                        y3="2.65548"
                        z3="1.70701"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.42748"
                        y3="-1.31492"
                        z3="-0.59266"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.00572"
                        y3="-0.72142"
                        z3="1.01281"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.2901"
                        y3="-2.54232"
                        z3="-0.78579"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.0890"
                        y3="-2.98368"
                        z3="0.72449"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.35836"
                        y3="2.67594"
                        z3="2.27969"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.21572"
                        y3="1.74381"
                        z3="3.2593"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.66725"
                        y3="0.97423"
                        z3="2.6020"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.10443"
                        y3="-0.88638"
                        z3="-2.27482"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.59391"
                        y3="-0.03593"
                        z3="-2.66471"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.08145"
                        y3="0.86155"
                        z3="-2.54065"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.56058"
                        y3="2.35271"
                        z3="-0.9389"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.88996"
                        y3="1.19504"
                        z3="-0.95851"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.15923"
                        y3="1.67079"
                        z3="0.57478"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.27024"
                        y3="2.34606"
                        z3="-1.05568"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.3005"
                        y3="-1.4142"
                        z3="-0.3844"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.00622"
                        y3="-3.08786"
                        z3="0.58236"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.92132"
                        y3="0.49586"
                        z3="-2.35028"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.58405"
                        y3="2.11066"
                        z3="-1.71514"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.52719"
                        y3="0.96397"
                        z3="-0.75449"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a52" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
               </bondArray>
               <formula concise="C 22 H 30 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</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/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,18,19,16,15,10,14,9,13,23,22,12,24,21,20,6,17,11,5,8,7,4,3,1,2/E:(2,3)/CRV:10.3,11.3,13.3,14.3,15.3,17.3/rA:55OOOCCCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s4;s6;s1s5;s1s4;s7s10;s8;s9s14;s7;s11;s8;s8;s2s17;s3s17;s20;s21;s22s23;s24;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s22;s23;s3;s25;s25;s25;/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-12643.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=000192160.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">000192160</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 21 22 22 23 23 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">11 12 7 20 21 52 5 6 9 12 7 11 26 8 10 27 13 16 14 18 19 15 28 29 13 30 31 17 32 33 34 35 36 15 37 38 39 40 41 42 43 20 21 44 45 46 47 48 49 22 23 24 50 24 51 25 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4621 1.446 1.487 1.3651 1.3718 0.9892 1.5724 1.5433 1.5502 1.5466 1.5454 1.5596 1.115 1.5609 1.534 1.1246 1.5366 1.5342 1.553 1.5361 1.547 1.5324 1.1047 1.1091 1.5284 1.1063 1.109 1.4935 1.1122 1.1003 1.1027 1.1117 1.1061 1.5309 1.1057 1.1068 1.1085 1.107 1.0977 1.0934 1.0984 1.4057 1.4051 1.0965 1.0953 1.0942 1.0958 1.0945 1.0938 1.4043 1.4018 1.3988 1.0843 1.4066 1.0819 1.4939 1.1004 1.0981 1.0992</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="117">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">11 7 21 5 5 5 6 6 9 4 4 4 7 7 11 4 4 4 8 8 10 2 2 2 5 5 13 6 6 6 14 14 18 4 4 4 15 15 28 6 6 6 13 13 30 1 1 1 5 5 17 1 1 1 4 4 33 7 7 7 10 10 35 8 8 8 15 15 37 9 9 9 14 14 39 7 7 7 41 41 42 11 11 20 8 8 8 44 44 45 8 8 8 47 47 48 2 2 17 3 3 17 20 20 24 21 21 24 22 22 23 24 24 24 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">12 20 52 6 9 12 9 12 12 7 11 26 11 26 26 8 10 27 10 27 27 5 13 16 13 16 16 14 18 19 18 19 19 15 28 29 28 29 29 13 30 31 30 31 31 5 17 32 17 32 32 4 33 34 33 34 34 10 35 36 35 36 36 15 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 20 21 21 44 45 46 45 46 46 47 48 49 48 49 49 17 22 22 17 23 23 24 50 50 24 51 51 23 25 25 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="117">108.9413 116.8623 112.1231 113.1908 109.064 100.5036 108.2005 116.2915 109.2683 116.5977 103.2414 108.1489 113.2241 106.606 108.7764 114.1579 110.0401 105.9421 113.7179 105.1643 107.1487 113.4166 99.0591 105.5777 116.8913 110.0641 110.8893 108.6202 113.2389 108.7142 110.3065 107.5831 108.2152 111.5791 110.0726 109.4505 109.9214 109.3464 106.3281 108.7547 111.0465 110.9394 110.1113 109.9091 106.0629 106.4415 106.8074 103.378 115.6395 112.1755 111.3588 104.1553 104.4443 108.7034 115.1807 112.7472 110.848 112.1139 108.3883 109.8954 109.6516 110.6008 105.981 113.1817 109.4881 109.3428 109.6601 109.2431 105.6483 112.0052 109.7694 109.5728 110.0153 109.6827 105.5946 110.8504 112.2349 111.5595 107.7937 106.4674 107.6703 120.0773 123.105 116.2426 111.8402 111.3046 111.7785 106.7436 107.6353 107.2668 111.2995 111.2899 111.9711 107.1989 107.4145 107.4245 120.2578 116.7143 123.0277 116.0928 121.2943 122.5997 118.627 119.4653 121.9076 119.0019 120.8004 120.1917 120.3937 120.3405 119.2616 110.8494 112.8571 111.4616 107.0385 107.1575 107.1829</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="193">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="193">12 12 12 11 11 11 20 20 20 7 7 52 52 6 6 6 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 9 9 9 4 4 4 11 11 11 26 26 26 4 4 4 7 7 7 26 26 26 4 4 4 10 10 10 27 27 27 4 4 4 8 8 8 27 27 27 2 2 2 5 5 5 16 16 16 2 2 2 5 5 5 13 13 13 6 6 6 18 18 18 19 19 19 6 6 6 14 14 14 19 19 19 6 6 6 14 14 14 18 18 18 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 5 5 32 32 8 8 8 37 37 37 38 38 38 11 11 21 21 11 11 20 20 2 2 17 17 3 3 17 17 20 20 50 50 21 21 51 51 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="193">1 1 1 1 1 1 2 2 2 2 2 3 3 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 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="193">11 11 11 12 12 12 7 7 7 20 20 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="193">5 17 32 4 33 34 5 13 16 17 22 17 23 7 11 26 7 11 26 7 11 26 8 10 27 8 10 27 8 10 27 15 28 29 15 28 29 15 28 29 1 33 34 1 33 34 1 33 34 2 13 16 2 13 16 2 13 16 1 17 32 1 17 32 1 17 32 14 18 19 14 18 19 14 18 19 13 30 31 13 30 31 13 30 31 10 35 36 10 35 36 10 35 36 41 42 43 41 42 43 41 42 43 15 37 38 15 37 38 15 37 38 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 14 39 40 14 39 40 14 39 40 7 35 36 7 35 36 7 35 36 20 21 20 21 20 21 9 39 40 9 39 40 9 39 40 2 22 2 22 3 23 3 23 24 50 24 50 24 51 24 51 23 25 23 25 22 25 22 25 53 54 55 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="193">12.9549 -111.1304 131.2946 -34.5142 -155.7181 85.9096 -50.7321 -175.3549 69.8556 28.659 -151.1818 176.0446 -5.241 -32.1024 -156.9131 87.9292 -152.6042 82.5851 -32.5726 92.6141 -32.1966 -147.3544 -178.571 52.1673 -63.3387 -57.5798 173.1585 57.6525 65.7798 -63.4819 -178.9879 -179.7156 57.9656 -58.5522 56.7656 -65.5532 177.929 -70.7424 166.9388 50.421 40.8841 154.6399 -76.7839 163.4532 -82.791 45.7851 -73.7432 40.0126 168.5887 -87.9164 26.4154 154.0666 31.6615 145.9933 -86.3556 151.2304 -94.4377 33.2134 13.2707 131.6985 -99.1121 -113.7053 4.7225 133.912 127.9777 -113.5945 15.595 54.8217 -68.0818 171.6107 -177.7853 59.3112 -60.9963 -60.8653 176.2312 55.9237 -66.8821 171.8033 54.114 163.6182 42.3036 -75.3857 47.8595 -73.4551 168.8556 81.6696 -39.5028 -154.8977 -40.4768 -161.6492 82.9559 -167.7256 71.102 -44.2929 47.1409 167.7365 -71.3253 169.8959 -69.5084 51.4298 -59.2002 61.3954 -177.6664 -51.6356 -174.3037 70.3896 73.0191 -49.6489 -164.9557 -169.1476 68.1844 -47.1223 70.4966 -170.2004 -50.2737 -51.469 67.834 -172.2393 -168.9125 -49.6095 70.3172 64.913 -175.5795 -55.3302 -177.6361 -58.1286 62.1206 -58.4571 61.0504 -178.7004 -56.3735 66.1426 -178.3278 66.0321 -171.4518 -55.9223 -177.5975 -55.0813 60.4482 60.3303 -179.2277 -62.7053 -177.7844 -57.3424 59.1801 -61.2967 59.1454 175.6678 90.0178 -80.9539 -28.2074 160.8209 -157.7941 31.2342 54.1082 -68.268 175.9996 176.6807 54.3044 -61.4279 -67.9727 169.651 53.9187 12.0159 -168.1538 -176.4114 3.4189 -12.3805 168.9235 176.3274 -2.3686 178.2924 -1.8335 -1.5435 178.3306 -179.1263 1.7619 -0.4968 -179.6086 -1.5307 179.2182 178.5984 -0.6527 2.5132 -178.2277 -178.3695 0.8896 -116.6534 3.3999 124.0773 64.087 -175.8596 -55.1823</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="193">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">330</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 22155 NPrTT= 111300 LenC2= 19633 LenP2D= 61611.</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= 310 RedAO= T EigKep= 3.68D-04 NBF= 310</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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 6 out of a maximum of 330</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="159">0.00242 0.00286 0.00313 0.00434 0.00495 0.00569 0.00664 0.00750 0.00767 0.00929 0.01453 0.01568 0.01660 0.01732 0.01854 0.02023 0.02032 0.02040 0.02060 0.02063 0.02068 0.02074 0.02188 0.02622 0.02846 0.03404 0.03722 0.03934 0.03998 0.04204 0.04287 0.04437 0.04657 0.04661 0.04807 0.04848 0.04899 0.04993 0.05096 0.05188 0.05273 0.05297 0.05403 0.05426 0.05485 0.05515 0.05530 0.05608 0.05645 0.05701 0.06113 0.06321 0.06750 0.07189 0.07251 0.07495 0.07664 0.07724 0.07961 0.08142 0.08154 0.08246 0.08360 0.08473 0.08603 0.09341 0.10304 0.11165 0.11276 0.11400 0.11705 0.12056 0.12979 0.14076 0.15175 0.15265 0.15906 0.15958 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16039 0.16067 0.16155 0.16435 0.18059 0.18852 0.19986 0.21075 0.22184 0.22721 0.23519 0.23685 0.24205 0.24710 0.24894 0.25014 0.25306 0.25733 0.26055 0.26242 0.27800 0.27945 0.28217 0.28407 0.28628 0.28727 0.28829 0.29126 0.29755 0.31014 0.31195 0.32062 0.32213 0.32424 0.32506 0.32688 0.32749 0.32798 0.32844 0.32929 0.32950 0.33025 0.33075 0.33147 0.33242 0.33404 0.33645 0.33656 0.33757 0.33778 0.33905 0.33927 0.34016 0.34193 0.34250 0.34302 0.34362 0.34429 0.34536 0.35224 0.35581 0.35789 0.36357 0.39301 0.41403 0.43309 0.44650 0.45099 0.45895 0.47101 0.49628 0.49807</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.02980252D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00165421 0.00000254 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000217 0.00000080 0.00000080</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="369">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="369">2.85182 2.78684 2.87173 2.65445 2.66319 1.86856 2.99307 2.95862 2.94651 2.93062 2.95701 2.97423 2.09178 2.97649 2.92104 2.11169 2.91143 2.92140 2.95253 2.93547 2.94184 2.91910 2.09876 2.08945 2.90747 2.08843 2.08925 2.85427 2.08123 2.07915 2.09411 2.08990 2.09496 2.91758 2.09536 2.09978 2.09291 2.09284 2.08692 2.08780 2.08491 2.66729 2.67516 2.08315 2.09139 2.08888 2.08808 2.09142 2.09213 2.66780 2.66941 2.67165 2.06748 2.68286 2.07604 2.87178 2.09126 2.08429 2.09012 1.87387 1.99690 1.92906 1.96281 1.89818 1.74955 1.89169 2.05385 1.90016 2.05043 1.81106 1.88503 1.96347 1.85064 1.89906 2.01255 1.93861 1.81952 2.01533 1.81025 1.84192 1.93837 1.78908 1.88019 1.99567 1.92949 1.92360 1.89144 1.98534 1.90505 1.93510 1.86784 1.87540 1.95699 1.89691 1.91335 1.89926 1.91951 1.87584 1.90283 1.92871 1.94981 1.90148 1.91143 1.86888 1.84590 1.87053 1.83020 2.02194 1.95297 1.92807 1.81840 1.83756 1.93286 2.00075 1.95733 1.91092 1.97763 1.87170 1.89366 1.94015 1.90372 1.87360 1.99791 1.90025 1.88527 1.92358 1.89236 1.85907 1.94462 1.92047 1.91227 1.92482 1.91112 1.84807 1.91858 1.92090 1.94967 1.89353 1.89307 1.88685 2.09155 2.13364 2.04717 1.97408 1.91475 1.94077 1.87226 1.88249 1.87564 1.95963 1.91931 1.94152 1.87238 1.88681 1.88116 2.08127 2.06578 2.13612 2.03499 2.12880 2.11940 2.08628 2.08074 2.11613 2.09789 2.09722 2.08805 2.07853 2.10762 2.09695 1.93972 1.94325 1.94525 1.87925 1.87028 1.88283 0.24418 -1.92269 2.31089 -0.63883 -2.75039 1.46894 -1.01961 3.12488 1.09572 0.60109 -2.54605 3.05008 -0.09008 -0.60731 -2.78646 1.48294 -2.70269 1.40135 -0.61244 1.58892 -0.59023 -2.60402 -3.06760 0.88047 -1.09530 -0.96847 2.97960 1.00383 1.19576 -1.13935 -3.11512 3.11531 1.01499 -1.03067 0.97637 -1.12395 3.11358 -1.27713 2.90574 0.86008 0.75639 2.75518 -1.33493 2.88953 -1.39486 0.79821 -1.23367 0.76512 2.95819 -1.45987 0.55422 2.73720 0.64118 2.65527 -1.44494 2.71504 -1.55405 0.62892 0.23274 2.30152 -1.75034 -2.00134 0.06744 2.29876 2.23656 -1.97785 0.25348 0.91155 -1.24919 2.93996 -3.07221 1.05024 -1.04379 -1.06615 3.05629 0.96226 -1.11162 3.08219 1.00334 2.83783 0.74846 -1.33040 0.84997 -1.23940 2.96493 1.32148 -0.82608 -2.84476 -0.77796 -2.92551 1.33899 -2.96404 1.17160 -0.84709 0.96648 3.05110 -1.13593 3.08734 -1.11122 0.98493 -0.97256 1.11207 -3.07497 -0.88080 -3.04213 1.22889 1.30977 -0.85157 -2.86372 -2.93316 1.18869 -0.82347 1.21211 -2.98160 -0.90916 -0.92476 1.16471 -3.04604 -2.96036 -0.87089 1.20155 1.26564 -2.93422 -0.85151 -2.97412 -0.89080 1.19192 -0.89487 1.18845 -3.01202 -0.98424 1.15630 -3.10181 1.11472 -3.02793 -1.00286 -3.11795 -0.97741 1.04766 1.06172 -3.11215 -1.04956 -3.11531 -1.00599 1.05660 -1.07650 1.03282 3.09541 1.53379 -1.44586 -0.52138 2.78215 -2.76498 0.53856 0.94532 -1.19272 3.06356 3.09414 0.95609 -1.07081 -1.16045 2.98469 0.95779 0.18714 -2.94866 -3.10851 0.03887 -0.18467 2.95549 3.11496 -0.02806 3.13505 0.00214 -0.01229 3.13799 3.13124 -0.00296 -0.00885 3.14014 -0.02581 3.12932 3.10691 -0.02114 0.03616 -3.11889 -3.11279 0.01535 -2.01982 0.07514 2.17841 1.13545 -3.05277 -0.94950</array>
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                        <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">0.000159 0.000031 0.009200 0.001654</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">-2.125803e-06</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 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 21 22 22 23 23 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">11 12 7 20 21 52 5 6 9 12 7 11 26 8 10 27 13 16 14 18 19 15 28 29 13 30 31 17 32 33 34 35 36 15 37 38 39 40 41 42 43 20 21 44 45 46 47 48 49 22 23 24 50 24 51 25 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.5091 1.4747 1.5197 1.4047 1.4093 0.9888 1.5839 1.5656 1.5592 1.5508 1.5648 1.5739 1.1069 1.5751 1.5458 1.1175 1.5407 1.5459 1.5624 1.5534 1.5568 1.5447 1.1106 1.1057 1.5386 1.1052 1.1056 1.5104 1.1013 1.1002 1.1082 1.1059 1.1086 1.5439 1.1088 1.1112 1.1075 1.1075 1.1043 1.1048 1.1033 1.4115 1.4156 1.1024 1.1067 1.1054 1.105 1.1067 1.1071 1.4117 1.4126 1.4138 1.0941 1.4197 1.0986 1.5197 1.1066 1.103 1.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">11 7 21 5 5 5 6 6 9 4 4 4 7 7 11 4 4 4 8 8 10 2 2 2 5 5 13 6 6 6 14 14 18 4 4 4 15 15 28 6 6 6 13 13 30 1 1 1 5 5 17 1 1 1 4 4 33 7 7 7 10 10 35 8 8 8 15 15 37 9 9 9 14 14 39 7 7 7 41 41 42 11 11 20 8 8 8 44 44 45 8 8 8 47 47 48 2 2 17 3 3 17 20 20 24 21 21 24 22 22 23 24 24 24 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">12 20 52 6 9 12 9 12 12 7 11 26 11 26 26 8 10 27 10 27 27 5 13 16 13 16 16 14 18 19 18 19 19 15 28 29 28 29 29 13 30 31 30 31 31 5 17 32 17 32 32 4 33 34 33 34 34 10 35 36 35 36 36 15 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 20 21 21 44 45 46 45 46 46 47 48 49 48 49 49 17 22 22 17 23 23 24 50 50 24 51 51 23 25 25 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="117">107.3648 114.4137 110.5271 112.4609 108.7577 100.2417 108.386 117.6771 108.871 117.4807 103.7659 108.004 112.4987 106.0337 108.8079 115.3108 111.0743 104.2507 115.4698 103.7199 105.5341 111.0602 102.5068 107.7269 114.3436 110.5514 110.2144 108.3716 113.7516 109.1513 110.8729 107.0192 107.4524 112.127 108.6849 109.6271 108.8198 109.9797 107.478 109.0239 110.5071 111.7161 108.9466 109.5168 107.0791 105.7621 107.1735 104.8627 115.8486 111.8971 110.47 104.1868 105.2842 110.7448 114.6345 112.1466 109.4879 113.3099 107.2406 108.4985 111.1626 109.0754 107.3495 114.4719 108.8765 108.0179 110.213 108.424 106.5171 111.4186 110.0347 109.5647 110.2838 109.4992 105.8864 109.9264 110.0597 111.7079 108.491 108.4649 108.1085 119.8368 122.2485 117.2941 113.1065 109.7071 111.1977 107.2725 107.8589 107.4661 112.2785 109.9681 111.2408 107.2795 108.1062 107.7824 119.2482 118.3606 122.3905 116.5961 121.9712 121.4326 119.5351 119.2177 121.2453 120.2001 120.1618 119.6367 119.0912 120.7579 120.1463 111.1377 111.3401 111.4547 107.6729 107.159 107.878</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="192">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="192">12 12 12 11 11 11 20 20 20 7 7 52 52 6 6 6 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 9 9 9 4 4 4 11 11 11 26 26 26 4 4 4 7 7 7 26 26 26 4 4 4 10 10 10 27 27 27 4 4 4 8 8 8 27 27 27 2 2 2 5 5 5 16 16 16 2 2 2 5 5 5 13 13 13 6 6 6 18 18 18 19 19 19 6 6 6 14 14 14 19 19 19 6 6 6 14 14 14 18 18 18 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 5 5 32 32 8 8 8 37 37 37 38 38 38 11 11 21 21 11 11 20 20 2 2 17 17 3 3 17 17 20 20 50 50 21 21 51 51 22 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="192">1 1 1 1 1 1 2 2 2 2 2 3 3 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 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="192">11 11 11 12 12 12 7 7 7 20 20 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="192">5 17 32 4 33 34 5 13 16 17 22 17 23 7 11 26 7 11 26 7 11 26 8 10 27 8 10 27 8 10 27 15 28 29 15 28 29 15 28 29 1 33 34 1 33 34 1 33 34 2 13 16 2 13 16 2 13 16 1 17 32 1 17 32 1 17 32 14 18 19 14 18 19 14 18 19 13 30 31 13 30 31 13 30 31 10 35 36 10 35 36 10 35 36 41 42 43 41 42 43 41 42 43 15 37 38 15 37 38 15 37 38 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 14 39 40 14 39 40 14 39 40 7 35 36 7 35 36 7 35 36 20 21 20 21 20 21 9 39 40 9 39 40 9 39 40 2 22 2 22 3 23 3 23 24 50 24 50 24 51 24 51 23 25 23 25 22 25 22 25 53 54 55 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="192">13.9906 -110.1621 132.4042 -36.6024 -157.5857 84.1642 -58.4193 179.0422 62.7799 34.4402 -145.8781 174.7568 -5.161 -34.7963 -159.6525 84.9661 -154.8526 80.2912 -35.0903 91.0385 -33.8176 -149.1991 -175.7606 50.4474 -62.7558 -55.4894 170.7186 57.5154 68.5119 -65.2802 -178.4834 178.4941 58.1544 -59.0528 55.9419 -64.3977 178.3951 -73.174 166.4864 49.2792 43.3382 157.8604 -76.4859 165.558 -79.9197 45.7339 -70.6843 43.838 169.4917 -83.6443 31.7547 156.8299 36.737 152.136 -82.7888 155.5602 -89.0407 36.0345 13.3349 131.8673 -100.287 -114.6685 3.8638 131.7095 128.1452 -113.3224 14.5233 52.2277 -71.5735 168.4474 -176.0247 60.1741 -59.805 -61.0861 175.1127 55.1336 -63.6912 176.5966 57.487 162.5956 42.8834 -76.2262 48.7 -71.0122 169.8782 75.7151 -47.3307 -162.9928 -44.5739 -167.6196 76.7182 -169.8268 67.1275 -48.5347 55.3753 174.8153 -65.0842 176.8918 -63.6682 56.4323 -55.7234 63.7166 -176.1829 -50.466 -174.3015 70.4104 75.0444 -48.7911 -164.0792 -168.0578 68.1067 -47.1814 69.449 -170.8332 -52.091 -52.985 66.7328 -174.525 -169.6162 -49.8985 68.8437 72.5159 -168.1183 -48.7877 -170.4047 -51.0388 68.2917 -51.2724 68.0934 -172.576 -56.3928 66.2514 -177.7207 63.8685 -173.4874 -57.4594 -178.6454 -56.0013 60.0267 60.8318 -178.3132 -60.1354 -178.4943 -57.6393 60.5386 -61.6786 59.1764 177.3542 87.8794 -82.842 -29.8729 159.4057 -158.4216 30.8571 54.1631 -68.3379 175.5291 177.2811 54.7801 -61.3528 -66.4888 171.0103 54.8773 10.7224 -168.9459 -178.1044 2.2273 -10.5809 169.3374 178.4743 -1.6074 179.6249 0.1226 -0.7039 179.7938 179.4068 -0.1695 -0.507 179.9166 -1.479 179.2968 178.0129 -1.2113 2.0718 -178.6992 -178.3497 0.8794 -115.7273 4.3052 124.8138 65.0567 -174.9108</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="192">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.186112"
                                 y3="-1.752953"
                                 z3="-0.551848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.046049"
                                 y3="1.602686"
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                                 id="a16"
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                                 y3="1.698286"
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                                 id="a17"
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                                 x3="-3.658856"
                                 y3="0.043258"
                                 z3="-2.099864">
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                                 x3="-4.940405"
                                 y3="1.437425"
                                 z3="-0.471217">
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                                 id="a20"
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.224886"
                                 y3="-1.314724"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
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                                 y3="1.31958"
                                 z3="-0.706586">
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                                 id="a23"
                                 x3="4.409559"
                                 y3="-0.803495"
                                 z3="-0.323629">
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                           <atom elementType="C"
                                 id="a24"
                                 x3="4.420887"
                                 y3="0.514911"
                                 z3="-0.813722">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.668607"
                                 y3="1.052233"
                                 z3="-1.435181">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.578929"
                                 y3="-0.359729"
                                 z3="2.243908">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.00013"
                                 y3="0.844669"
                                 z3="1.248124">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.62043"
                                 y3="-1.471052"
                                 z3="2.030079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.641526"
                                 y3="-2.580295"
                                 z3="1.055089">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.667662"
                                 y3="2.700901"
                                 z3="-0.527596">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.385518"
                                 y3="1.708077"
                                 z3="-1.236944">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.835934"
                                 y3="-2.019611"
                                 z3="1.354425">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.55078"
                                 y3="-1.696229"
                                 z3="-1.588776">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.607179"
                                 y3="-0.147271"
                                 z3="-1.611084">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.455424"
                                 y3="3.309722"
                                 z3="0.445752">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.512589"
                                 y3="2.655482"
                                 z3="1.707013">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.427482"
                                 y3="-1.314918"
                                 z3="-0.592661">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.005717"
                                 y3="-0.72142"
                                 z3="1.012813">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.290102"
                                 y3="-2.542321"
                                 z3="-0.785793">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.088996"
                                 y3="-2.983683"
                                 z3="0.724485">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.358364"
                                 y3="2.675937"
                                 z3="2.279692">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.215719"
                                 y3="1.743805"
                                 z3="3.259304">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.667253"
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                                 z3="2.6020">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.104432"
                                 y3="-0.886376"
                                 z3="-2.274817">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.593913"
                                 y3="-0.035934"
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                           </atom>
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                                 id="a46"
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.56058"
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.889962"
                                 y3="1.195036"
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                           </atom>
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                                 id="a49"
                                 x3="-5.159228"
                                 y3="1.670787"
                                 z3="0.574784">
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.270237"
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                                 z3="-1.055676">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.300502"
                                 y3="-1.414199"
                                 z3="-0.384402">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.006225"
                                 y3="-3.087859"
                                 z3="0.582362">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.921323"
                                 y3="0.495863"
                                 z3="-2.350282">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.584051"
                                 y3="2.110658"
                                 z3="-1.715144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.527187"
                                 y3="0.963969"
                                 z3="-0.754487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a52" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 30 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,18,19,16,15,10,14,9,13,23,22,12,24,21,20,6,17,11,5,8,7,4,3,1,2/E:(2,3)/CRV:10.3,11.3,13.3,14.3,15.3,17.3/rA:55OOOCCCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s4;s6;s1s5;s1s4;s7s10;s8;s9s14;s7;s11;s8;s8;s2s17;s3s17;s20;s21;s22s23;s24;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4816614 0.1467272 0.1321685</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0316 0.4903 1.2906</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3810</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.1904 -149.9909 -149.2642</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3041 -1.9804 -0.9609</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.2914 -6.5091 -5.7824 -5.3041 -1.9804 -0.9609</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">151.4425 -20.6473 -1.4952 44.5430 -52.5159 -20.2213 6.9565 -0.9888 0.6651 -8.0967</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8138.9972 -1996.4257 -1152.6297 -233.2865 -48.1714 -119.1893 -12.2180 -7.9611 15.2541 -1625.8867 -1642.0200 -532.9344 -25.6669 2.7883 0.3015</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="0.210437"
                                 y3="-1.796874"
                                 z3="-0.58199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.029138"
                                 y3="1.574495"
                                 z3="-0.173543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.188645"
                                 y3="-2.620494"
                                 z3="0.87042">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.624618"
                                 y3="-0.521021"
                                 z3="0.258063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.359278"
                                 y3="-0.117593"
                                 z3="1.121074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.670702"
                                 y3="0.63899"
                                 z3="0.151773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.130774"
                                 y3="1.365935"
                                 z3="1.034261">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-1.144055"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.930385"
                                 y3="-0.986872"
                                 z3="-1.048101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.992637"
                                 y3="2.392932"
                                 z3="0.79579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.5945"
                                 y3="-1.021837"
                                 z3="0.033567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.587824"
                                 y3="-2.185031"
                                 z3="0.164937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="1.744283"
                                 z3="2.294939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.091388"
                                 y3="-0.553227"
                                 z3="0.323655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.827023"
                                 y3="0.107918"
                                 z3="-2.138588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.045322"
                                 y3="1.410688"
                                 z3="-0.376331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.170997"
                                 y3="0.75671"
                                 z3="-0.19593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.276845"
                                 y3="-1.326973"
                                 z3="0.318012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.360118"
                                 y3="1.280308"
                                 z3="-0.748053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.483009"
                                 y3="-0.822887"
                                 z3="-0.217225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.526282"
                                 y3="0.481528"
                                 z3="-0.775969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.817047"
                                 y3="1.011447"
                                 z3="-1.378082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.599957"
                                 y3="-0.298233"
                                 z3="2.186305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.001505"
                                 y3="0.808503"
                                 z3="1.205596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.597968"
                                 y3="-1.475275"
                                 z3="1.965751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.603328"
                                 y3="-2.590388"
                                 z3="0.985518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.749886"
                                 y3="2.754745"
                                 z3="-0.418245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.469662"
                                 y3="1.846725"
                                 z3="-1.253642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="0.859705"
                                 y3="-1.96808"
                                 z3="1.390867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.532582"
                                 y3="-1.665261"
                                 z3="-1.670732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.580829"
                                 y3="-0.133554"
                                 z3="-1.662649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.509385"
                                 y3="3.351735"
                                 z3="0.530761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.535093"
                                 y3="2.548779"
                                 z3="1.749971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.476047"
                                 y3="-1.342999"
                                 z3="-0.557372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.970043"
                                 y3="-0.766203"
                                 z3="1.04761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.315813"
                                 y3="-2.572322"
                                 z3="-0.83637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.066725"
                                 y3="-3.030068"
                                 z3="0.696997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.329206"
                                 y3="2.773847"
                                 z3="2.198201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.29547"
                                 y3="1.695761"
                                 z3="3.189787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.795137"
                                 y3="1.062804"
                                 z3="2.450909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.248905"
                                 y3="-0.790152"
                                 z3="-2.411418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.81905"
                                 y3="0.01926"
                                 z3="-2.621129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.320013"
                                 y3="0.984839"
                                 z3="-2.581113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.795308"
                                 y3="2.328255"
                                 z3="-0.938923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.045404"
                                 y3="1.079425"
                                 z3="-0.715383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.122207"
                                 y3="1.674819"
                                 z3="0.696056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.362576"
                                 y3="2.301991"
                                 z3="-1.139369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.391174"
                                 y3="-1.44102"
                                 z3="-0.209604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.038805"
                                 y3="-3.109667"
                                 z3="0.745268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.109919"
                                 y3="0.427538"
                                 z3="-2.271358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.713163"
                                 y3="2.065373"
                                 z3="-1.686244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.654644"
                                 y3="0.949083"
                                 z3="-0.658445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a52" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 30 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,18,19,16,15,10,14,9,13,23,22,12,24,21,20,6,17,11,5,8,7,4,3,1,2/E:(2,3)/CRV:10.3,11.3,13.3,14.3,15.3,17.3/rA:55OOOCCCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s4;s6;s1s5;s1s4;s7s10;s8;s9s14;s7;s11;s8;s8;s2s17;s3s17;s20;s21;s22s23;s24;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4795493 0.1422351 0.1278911</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= 298 300 300 300 300 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 22155 NPrTT= 111300 LenC2= 19535 LenP2D= 61115.</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= 310 RedAO= T EigKep= 3.82D-04 NBF= 310</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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= 298 298 298 298 300 MxSgAt= 55 MxSgA2= 55.</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">-1080.04363368726</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.20172875623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158095068971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.54941006260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.347681306371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.55794520454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008535141941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.56614953538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008204330844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.56695014492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000800609532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.56698683040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036685480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.56699565544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008825042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.56711681969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121164253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.56713449143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017671739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.56713403104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000460384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.56713461651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000585461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.56713464053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.56713464124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.56713464139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.56713464142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1080.56713464</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.076094925022e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.422365350441e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.813229173659e+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=      310680 IEndB=      310680 NGot=   939524096 MDV=   939326467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939326467 LenY=   939229926</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">1.24368548e-02 1.92908489e-01 5.07777735e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 8 8 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001924380 -0.019264200 -0.012490878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010770225 0.008042553 -0.013425109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000826275 -0.028104668 0.009374805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001454861 -0.003170547 0.002711569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008725919 -0.002005509 0.005713927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004299963 0.004184248 0.000143879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002043255 0.015046147 0.006865907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007964045 0.001280138 0.005686531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006963142 -0.007631393 -0.000863366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001715924 0.004732235 -0.002245490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006323988 -0.008821456 0.017696231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001414877 -0.001327116 -0.002769756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004848440 0.008018900 0.002354640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003861085 -0.000294418 -0.001268416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002205499 -0.008525031 -0.000011957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005932791 0.000558274 0.004506230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007036693 0.009360636 0.000999582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002145659 -0.003701359 -0.003065997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002421885 0.000535575 -0.002610011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010857599 -0.006555797 -0.000901873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002308934 0.006704725 -0.001402268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001425650 -0.004188622 0.001026847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007680905 0.004457380 0.000173353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003790431 0.002969926 -0.002486720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010162831 0.004611330 -0.005668916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001002962 0.001986217 -0.005230683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001650813 -0.000469283 -0.004846011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001626294 0.003099030 0.002222089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000366611 0.000819741 -0.000236601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001982330 0.000071993 0.002090133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000074909 0.001712053 0.002533162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001899979 0.007826272 0.000330927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000128319 0.003028255 -0.000666882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003961072 0.003399797 -0.003881516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001868203 -0.004798963 0.002864627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003121569 -0.002035409 0.000727014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001634891 0.000136101 -0.002044837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000763176 0.001662641 0.002681629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000529657 -0.000511710 0.000952890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000262464 -0.000526819 0.000111126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000244900 0.005049062 -0.002270493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006242188 -0.001045114 0.004646410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002242453 -0.004103101 0.000527404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000208796 -0.001497087 -0.002606581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007213835 0.000232801 -0.001842693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003442849 0.005469989 -0.002844960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000024451 0.004932265 -0.003373524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006111715 -0.003319377 -0.003658285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000597454 0.000780685 0.008722953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000295382 0.005966574 -0.001342597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008877045 -0.006161906 -0.000193843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001383765 0.001079856 0.000008085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002037436 -0.002155845 -0.003540534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001804565 0.003256411 -0.000267495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004189501 -0.000797077 0.002386342</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028104668</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005345762</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">-1080.58084163852</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58089499603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053357510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58089340901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001587026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58089555996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002150951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58089560562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58089561199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58089561316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58089561313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58089561323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</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">-1080.58089561</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.075041217086e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.366085073723e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.785798706352e+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=      310680 IEndB=      310680 NGot=   939524096 MDV=   939326467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939326467 LenY=   939229926</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="310">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310</array>
                     <array dataType="xsd:string" dictRef="x:label" size="310">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT6372.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-19T09:54:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O C 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</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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               <property>
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O C 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</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.93972877e-02 3.11812848e-01 5.78477670e-01</array>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6893</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.9825 -150.4555 -149.8008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.9951 -1.5363 -1.0315</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.0971 -7.3759 -6.7212 -4.9951 -1.5363 -1.0315</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">159.9463 -16.1840 0.7408 42.4255 -50.4433 -18.7324 5.9347 -0.2931 3.2129 -10.3828</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8378.2674 -2026.7944 -1136.2709 -212.0526 -71.4379 -100.9315 -8.0945 -44.6475 22.4615 -1683.9386 -1698.4886 -535.0357 -37.9063 -0.4561 5.5155</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">-1080.5808956</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.664E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.836E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.4808395,-5.4837841,-4.9970554,-3.7137211,-1.142209,-0.7669088</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H30O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
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      </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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192160</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H30O3)]</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="0.21044"
                        y3="-1.79687"
                        z3="-0.58199"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.02914"
                        y3="1.5745"
                        z3="-0.17354"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.18865"
                        y3="-2.62049"
                        z3="0.87042"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.62462"
                        y3="-0.52102"
                        z3="0.25806"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.35928"
                        y3="-0.11759"
                        z3="1.12107"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.6707"
                        y3="0.63899"
                        z3="0.15177"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.13077"
                        y3="1.36594"
                        z3="1.03426"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.00389"
                        y3="0.2763"
                        z3="-0.60452"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.31693"
                        y3="-1.74788"
                        z3="0.92644"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.99514"
                        y3="1.95814"
                        z3="-0.28732"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.74497"
                        y3="-1.14406"
                        z3="0.66922"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.93039"
                        y3="-0.98687"
                        z3="-1.0481"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.99264"
                        y3="2.39293"
                        z3="0.79579"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.5945"
                        y3="-1.02184"
                        z3="0.03357"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.58782"
                        y3="-2.18503"
                        z3="0.16494"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.94162"
                        y3="1.74428"
                        z3="2.29494"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.09139"
                        y3="-0.55323"
                        z3="0.32366"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.82702"
                        y3="0.10792"
                        z3="-2.13859"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.04532"
                        y3="1.41069"
                        z3="-0.37633"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.1710"
                        y3="0.75671"
                        z3="-0.19593"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.27685"
                        y3="-1.32697"
                        z3="0.31801"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.36012"
                        y3="1.28031"
                        z3="-0.74805"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.48301"
                        y3="-0.82289"
                        z3="-0.21723"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.52628"
                        y3="0.48153"
                        z3="-0.77597"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.81705"
                        y3="1.01145"
                        z3="-1.37808"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.59996"
                        y3="-0.29823"
                        z3="2.1863"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.0015"
                        y3="0.8085"
                        z3="1.2056"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.59797"
                        y3="-1.47528"
                        z3="1.96575"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.60333"
                        y3="-2.59039"
                        z3="0.98552"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.74989"
                        y3="2.75475"
                        z3="-0.41825"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.46966"
                        y3="1.84673"
                        z3="-1.25364"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.85971"
                        y3="-1.96808"
                        z3="1.39087"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.53258"
                        y3="-1.66526"
                        z3="-1.67073"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.58083"
                        y3="-0.13355"
                        z3="-1.66265"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.50939"
                        y3="3.35174"
                        z3="0.53076"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.53509"
                        y3="2.54878"
                        z3="1.74997"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.47605"
                        y3="-1.3430"
                        z3="-0.55737"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.97004"
                        y3="-0.7662"
                        z3="1.04761"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.31581"
                        y3="-2.57232"
                        z3="-0.83637"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.06672"
                        y3="-3.03007"
                        z3="0.6970"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.32921"
                        y3="2.77385"
                        z3="2.1982"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.29547"
                        y3="1.69576"
                        z3="3.18979"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.79514"
                        y3="1.0628"
                        z3="2.45091"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.24891"
                        y3="-0.79015"
                        z3="-2.41142"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.81905"
                        y3="0.01926"
                        z3="-2.62113"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.32001"
                        y3="0.98484"
                        z3="-2.58111"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.79531"
                        y3="2.32825"
                        z3="-0.93892"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.0454"
                        y3="1.07943"
                        z3="-0.71538"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.12221"
                        y3="1.67482"
                        z3="0.69606"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.36258"
                        y3="2.30199"
                        z3="-1.13937"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.39117"
                        y3="-1.44102"
                        z3="-0.2096"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.0388"
                        y3="-3.10967"
                        z3="0.74527"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.10992"
                        y3="0.42754"
                        z3="-2.27136"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.71316"
                        y3="2.06537"
                        z3="-1.68624"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.65464"
                        y3="0.94908"
                        z3="-0.65845"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a52" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
               </bondArray>
               <formula concise="C 22 H 30 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</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/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,18,19,16,15,10,14,9,13,23,22,12,24,21,20,6,17,11,5,8,7,4,3,1,2/E:(2,3)/CRV:10.3,11.3,13.3,14.3,15.3,17.3/rA:55OOOCCCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s4;s6;s1s5;s1s4;s7s10;s8;s9s14;s7;s11;s8;s8;s2s17;s3s17;s20;s21;s22s23;s24;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s22;s23;s3;s25;s25;s25;/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-13320.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=000192160-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">000192160</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000390 0.000107 0.154260 0.023323</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">-2.486424e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2424.6643423391</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">310</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">720</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">310</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">C22H30O3</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="-0.298002"
                                 y3="1.785883"
                                 z3="-0.668657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.116369"
                                 y3="-1.567528"
                                 z3="-0.13187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.288599"
                                 y3="2.662957"
                                 z3="0.725846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.531629"
                                 y3="0.547265"
                                 z3="0.236437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.259857"
                                 y3="0.177014"
                                 z3="1.104848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.579758"
                                 y3="-0.61463"
                                 z3="0.185064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.227913"
                                 y3="-1.309477"
                                 z3="1.073701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.918567"
                                 y3="-0.280714"
                                 z3="-0.574544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.217274"
                                 y3="1.800882"
                                 z3="0.860558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.909128"
                                 y3="-1.951253"
                                 z3="-0.206138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.841826"
                                 y3="1.183012"
                                 z3="0.603441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.847368"
                                 y3="0.959421"
                                 z3="-1.092832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.898457"
                                 y3="-2.343657"
                                 z3="0.885538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.502678"
                                 y3="1.042775"
                                 z3="0.015647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.493752"
                                 y3="2.208911"
                                 z3="0.092265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.048408"
                                 y3="-1.638099"
                                 z3="2.342053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.184815"
                                 y3="0.576948"
                                 z3="0.271152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.753791"
                                 y3="-0.174209"
                                 z3="-2.115489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.959341"
                                 y3="-1.403602"
                                 z3="-0.292784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.258879"
                                 y3="-0.752874"
                                 z3="-0.196104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.371009"
                                 y3="1.34821"
                                 z3="0.225067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.442992"
                                 y3="-1.299825"
                                 z3="-0.73622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.572319"
                                 y3="0.821409"
                                 z3="-0.299094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.609741"
                                 y3="-0.504416"
                                 z3="-0.80541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.895088"
                                 y3="-1.059827"
                                 z3="-1.396028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.491819"
                                 y3="0.400544"
                                 z3="2.163858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.902304"
                                 y3="-0.741304"
                                 z3="1.247432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.490281"
                                 y3="1.570553"
                                 z3="1.912168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.50233"
                                 y3="2.6441"
                                 z3="0.880135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.665739"
                                 y3="-2.751425"
                                 z3="-0.29901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.391274"
                                 y3="-1.879392"
                                 z3="-1.180292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.963205"
                                 y3="2.035145"
                                 z3="1.290526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.453805"
                                 y3="1.613134"
                                 z3="-1.73736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.503642"
                                 y3="0.081671"
                                 z3="-1.675428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.418356"
                                 y3="-3.31298"
                                 z3="0.655337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.433431"
                                 y3="-2.460379"
                                 z3="1.849481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.388581"
                                 y3="1.341205"
                                 z3="-0.580671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.870372"
                                 y3="0.828517"
                                 z3="1.042078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.229345"
                                 y3="2.555373"
                                 z3="-0.925897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.967487"
                                 y3="3.075258"
                                 z3="0.593801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.43412"
                                 y3="-2.671248"
                                 z3="2.2836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.409489"
                                 y3="-1.552852"
                                 z3="3.239342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.90387"
                                 y3="-0.952094"
                                 z3="2.463783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.176922"
                                 y3="0.711403"
                                 z3="-2.428697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.74955"
                                 y3="-0.103598"
                                 z3="-2.593299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.251265"
                                 y3="-1.068864"
                                 z3="-2.52651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.714806"
                                 y3="-2.34333"
                                 z3="-0.8201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.96175"
                                 y3="-1.084819"
                                 z3="-0.636889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.027929"
                                 y3="-1.624424"
                                 z3="0.789909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.441238"
                                 y3="-2.336376"
                                 z3="-1.08626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.481171"
                                 y3="1.438097"
                                 z3="-0.323483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.138249"
                                 y3="3.145546"
                                 z3="0.574427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.181427"
                                 y3="-0.512603"
                                 z3="-2.314298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.787627"
                                 y3="-2.125115"
                                 z3="-1.660845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.738478"
                                 y3="-0.969819"
                                 z3="-0.686149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a52" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 30 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,18,19,16,15,10,14,9,13,23,22,12,24,21,20,6,17,11,5,8,7,4,3,1,2/E:(2,3)/CRV:10.3,11.3,13.3,14.3,15.3,17.3/rA:55OOOCCCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s4;s6;s1s5;s1s4;s7s10;s8;s9s14;s7;s11;s8;s8;s2s17;s3s17;s20;s21;s22s23;s24;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4795493 0.1422351 0.1278911</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= 22155 NPrTT= 111300 LenC2= 19535 LenP2D= 61115.</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= 310 RedAO= T EigKep= 3.82D-04 NBF= 310</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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= 296 297 297 297 298 MxSgAt= 55 MxSgA2= 55.</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">-1080.08263768187</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.22981315171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147175469840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.56039818409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.330585032376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.57027399013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009875806046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.57967174252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009397752388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58052032454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000848582019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58055300508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032680542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58056273285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009727767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58081657269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000253839839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58083422631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017653616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58083313748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001088832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58083445217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001314699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58083447292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58083447397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58083447423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58083447425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.58083447421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</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">-1080.58083447</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">1.075041553259e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.366085812560e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.785799082488e+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=      311200 IEndB=      311200 NGot=   939524096 MDV=   939325947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939325947 LenY=   939229406</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111</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= 939523232 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= 780000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 3.70D+02 7.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 9.98D+01 1.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 2.76D-01 5.95D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.53D-04 7.40D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.29D-08 6.88D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 9.56D-13 8.33D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.17D-15 2.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 754 with 168 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 240.57 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">312.152 -3.179 226.294 11.264 8.301 183.267</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">459.848 -16.207 431.436 29.550 34.926 333.370</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">PT13182.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-19T10:50:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.78690 -18.77284 -18.74067 -9.96215 -9.96206 -9.95007 -9.94171 -9.92053 -9.91480 -9.90773 -9.90742 -9.90736 -9.89758 -9.89596 -9.89498 -9.89116 -9.88972 -9.88784 -9.88451 -9.88404 -9.88359 -9.88337 -9.88226 -9.87733 -9.87524 -0.96455 -0.95104 -0.91348 -0.77634 -0.76751 -0.73763 -0.71104 -0.70672 -0.68634 -0.66995 -0.65690 -0.64790 -0.61587 -0.61161 -0.60133 -0.59789 -0.56703 -0.55075 -0.54742 -0.53993 -0.51113 -0.49842 -0.48661 -0.46499 -0.45900 -0.44549 -0.43424 -0.42815 -0.41515 -0.41215 -0.40666 -0.39659 -0.38922 -0.38066 -0.37693 -0.37158 -0.37037 -0.36670 -0.36173 -0.35284 -0.35132 -0.34505 -0.34189 -0.33971 -0.33879 -0.33242 -0.32628 -0.32428 -0.31610 -0.31393 -0.31079 -0.30342 -0.30099 -0.29760 -0.29166 -0.28863 -0.28762 -0.28202 -0.27503 -0.26830 -0.26534 -0.24638 -0.24455 -0.24021 -0.23209 -0.19832 -0.18312 -0.17809</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="217">-0.03214 -0.01529 0.03489 0.05356 0.06727 0.06843 0.08245 0.08562 0.09351 0.09498 0.09935 0.10426 0.10690 0.11283 0.11699 0.11929 0.12502 0.12693 0.13291 0.13629 0.13838 0.14285 0.14456 0.14624 0.15199 0.15323 0.15665 0.16112 0.16269 0.16990 0.17191 0.17537 0.18061 0.18254 0.18457 0.18675 0.19367 0.19793 0.19855 0.20282 0.20671 0.20839 0.21278 0.21837 0.22163 0.22535 0.22676 0.23306 0.23523 0.23947 0.24594 0.24978 0.25433 0.25833 0.26347 0.26715 0.27376 0.27839 0.28047 0.28748 0.29535 0.29912 0.30461 0.31284 0.31958 0.32119 0.33130 0.33404 0.33854 0.34017 0.34757 0.35597 0.36666 0.36800 0.37325 0.37407 0.37991 0.38342 0.38952 0.39569 0.39842 0.40679 0.41226 0.41254 0.41726 0.41923 0.42584 0.43358 0.43439 0.44058 0.44544 0.45613 0.45942 0.46338 0.47108 0.48258 0.48628 0.49649 0.50147 0.50663 0.52019 0.53433 0.53947 0.54470 0.55678 0.56128 0.56429 0.58180 0.59006 0.59404 0.60229 0.60601 0.62005 0.62419 0.63834 0.64614 0.65708 0.66840 0.67292 0.67914 0.69964 0.74426 0.75640 0.76851 0.78684 0.79712 0.82165 0.83047 0.84582 0.85640 0.86312 0.87959 0.88770 0.88999 0.89827 0.92296 0.92461 0.94361 0.94910 0.96150 0.97329 0.98604 0.98672 0.99987 1.00697 1.01865 1.02201 1.03305 1.04383 1.05661 1.07083 1.07133 1.07561 1.08663 1.09101 1.09967 1.11262 1.11533 1.12170 1.12669 1.13221 1.14735 1.15484 1.15895 1.16741 1.18971 1.19629 1.19943 1.21140 1.23197 1.24589 1.25382 1.25767 1.26755 1.29325 1.31293 1.31600 1.31825 1.34420 1.35757 1.37694 1.38205 1.42029 1.45609 1.47231 1.47961 1.53497 1.55148 1.62714 1.73890 1.86263 1.87590 22.33370 22.46677 22.55495 22.57302 22.58497 22.60116 22.61013 22.62519 22.63795 22.64462 22.65693 22.67258 22.67768 22.69978 22.70499 22.70806 22.71478 22.73766 22.75686 22.76020 22.79017 22.81589 41.52601 41.58984 41.62026</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.232704 -0.298307 -0.440562 0.303949 -0.278518 -0.034760 0.308021 0.311760 -0.488381 -0.521829 -0.257737 -0.426897 -0.517793 -0.443942 -0.458640 -0.776553 0.171760 -0.770620 -0.781027 0.281575 0.172481 -0.651919 -0.600277 0.549593 -0.819303 0.233399 0.157284 0.192675 0.251984 0.208943 0.225204 0.269931 0.214757 0.209296 0.229661 0.190487 0.198412 0.192189 0.209546 0.201023 0.231538 0.216548 0.250432 0.221125 0.210614 0.227872 0.214752 0.216142 0.211824 0.254621 0.217894 0.357308 0.231287 0.228553 0.225331</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O C 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="25">-0.232704 -0.298307 -0.083254 0.303949 -0.045119 0.122525 0.308021 0.311760 -0.043722 -0.087682 0.012194 -0.002844 -0.097646 -0.053342 -0.048071 -0.078035 0.171760 -0.111008 -0.138308 0.281575 0.172481 -0.397298 -0.382383 0.549593 -0.134133</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.03389752e-01 -2.88586643e-01 5.89771078e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.12152455e+02 -3.17927139e+00 2.26294288e+02 1.12635011e+01 8.30136511e+00 1.83267302e+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">-22.7064 -12.9706 -6.8051 -0.0005 -0.0004 0.0002 17.0965 30.5079 55.9212</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">16.7812 30.3550 55.6814 72.3244 100.6185 109.0662 156.1463 173.6802 182.2365 199.2307 204.1056 212.9596 223.6850 225.6190 234.0554 237.3060 259.3105 270.8618 282.9427 291.7394 297.3286 320.8408 324.8954 330.9793 355.0798 363.9589 385.2711 413.7061 425.7061 436.5902 458.9718 475.6724 487.8724 501.8255 507.6473 522.9358 551.6478 554.3752 574.4353 585.9489 607.0697 640.6374 661.3048 705.1514 722.0828 742.1169 757.1611 781.0589 803.1795 815.0258 817.0713 837.8388 845.3958 849.0770 866.2933 874.6966 882.3134 912.4527 928.2061 945.7679 948.1137 963.2648 965.7769 973.9238 976.5225 979.0628 988.3540 1009.4844 1021.4309 1027.9669 1039.2174 1044.9608 1046.8183 1066.8263 1076.9247 1091.0345 1096.5274 1128.4707 1137.7611 1138.7432 1158.4463 1171.0406 1172.6377 1184.8365 1194.4151 1199.7236 1207.1915 1207.8706 1224.9506 1236.1339 1238.2004 1260.8920 1277.6816 1285.8957 1291.0078 1309.0937 1314.2390 1320.9072 1326.2129 1329.2065 1337.0637 1341.2791 1344.3519 1351.0637 1356.1359 1362.2828 1375.6385 1386.9485 1395.1535 1395.3539 1399.7709 1412.8793 1452.6454 1453.3463 1460.3696 1463.6834 1465.9244 1467.6264 1470.6083 1471.9187 1473.3165 1477.4206 1479.1968 1483.8523 1485.4401 1492.7895 1507.8649 1601.5698 1627.0123 2889.6637 2950.9007 2960.4058 2965.9026 2976.9843 2979.5027 2980.3624 2982.0517 2983.2282 2987.9742 3002.0493 3002.6700 3013.0141 3031.4485 3042.2392 3046.0232 3054.5181 3055.5916 3059.9171 3063.9324 3065.7311 3068.2975 3082.8784 3084.9944 3088.1085 3093.5737 3094.2959 3106.6929 3157.2794 3587.0925</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="159">1.0391 4.2364 3.9950 4.2617 3.0790 3.3179 2.7346 4.2568 1.2581 4.3139 3.8209 2.7924 1.2148 1.6528 2.3116 2.6092 2.5033 2.1367 3.0126 2.2402 2.2210 2.7904 2.7595 1.1454 2.5600 2.9183 2.2122 3.9777 3.0699 3.3816 3.4926 3.1476 3.9314 3.3668 3.7309 3.6992 2.5243 4.0278 3.5801 2.9720 4.2348 4.5518 3.9019 4.6807 3.5529 3.3745 3.3535 3.2732 3.8680 1.6728 2.3517 3.4024 2.2908 2.0723 1.5130 2.3460 2.2493 1.9832 1.5007 2.0007 1.9939 2.1160 2.7924 2.6296 2.1582 2.7218 1.9486 1.7110 2.4338 2.2796 1.7385 1.5364 1.9027 1.8856 1.7542 2.4646 2.2079 2.1043 2.1791 2.2869 1.9812 1.7145 1.3310 1.3880 2.3847 1.3955 1.8296 1.8983 1.8300 1.6949 1.6554 2.2259 1.4522 1.3529 1.4103 1.4104 2.9363 1.4162 1.3539 1.4754 1.5070 1.8113 1.4685 1.5086 1.4908 1.4439 1.2010 1.2223 1.5622 1.2097 2.9512 3.0999 1.0844 1.0856 1.0779 1.0528 1.0864 1.0624 1.0465 1.0820 1.0666 1.1064 1.0959 1.0767 1.0615 1.0632 3.4543 6.9014 7.7037 1.0814 1.0612 1.0647 1.0359 1.0374 1.0450 1.0603 1.0571 1.0610 1.0412 1.0831 1.0610 1.0964 1.0988 1.0991 1.0980 1.0976 1.1007 1.1008 1.0980 1.0874 1.0985 1.0989 1.0992 1.0985 1.0997 1.0963 1.0912 1.0922 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="159">0.0002 0.0023 0.0073 0.0131 0.0184 0.0233 0.0393 0.0757 0.0246 0.1009 0.0938 0.0746 0.0358 0.0496 0.0746 0.0866 0.0992 0.0924 0.1421 0.1123 0.1157 0.1692 0.1716 0.0739 0.1902 0.2278 0.1935 0.4011 0.3278 0.3798 0.4335 0.4196 0.5513 0.4995 0.5665 0.5960 0.4526 0.7293 0.6960 0.6012 0.9195 1.1007 1.0054 1.3713 1.0915 1.0950 1.1327 1.1765 1.4702 0.6547 0.9250 1.4072 0.9646 0.8802 0.6690 1.0575 1.0317 0.9728 0.7618 1.0544 1.0560 1.1568 1.5345 1.4696 1.2126 1.5372 1.1215 1.0273 1.4961 1.4193 1.1062 0.9885 1.2285 1.2644 1.1987 1.7285 1.5641 1.5788 1.6620 1.7473 1.5665 1.3853 1.0784 1.1481 2.0044 1.1835 1.5709 1.6318 1.6179 1.5259 1.4953 2.0850 1.3967 1.3180 1.3849 1.4241 2.9881 1.4559 1.4030 1.5359 1.5874 1.9200 1.5637 1.6225 1.6154 1.5788 1.3390 1.3853 1.7916 1.3877 3.4070 3.6460 1.3482 1.3509 1.3545 1.3289 1.3755 1.3482 1.3334 1.3812 1.3641 1.4229 1.4128 1.3968 1.3800 1.3960 4.6273 10.4299 12.0153 5.3205 5.4446 5.4978 5.3689 5.4171 5.4658 5.5490 5.5384 5.5636 5.4770 5.7510 5.6359 5.8644 5.9492 5.9932 6.0024 6.0335 6.0547 6.0728 6.0733 6.0213 6.0930 6.1533 6.1634 6.1722 6.2008 6.1843 6.2051 6.4146 8.0818</array>
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                     <scalar cmlx:templateRef="molmass"
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                             dictRef="cc:molmass">342.21950</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.942</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.896</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.875</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.864</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.841</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.834</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.802</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.848</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.784</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">0.709</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.255</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.546</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.754</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.502</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.018</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.914</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.390</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.837</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.769</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.722</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.277</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.654</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.639</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.438</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">53.895541</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">8.042495</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">18.518529</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.395912</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.332303</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.044709</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
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                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,18,19,16,15,10,14,9,13,23,22,12,24,21,20,6,17,11,5,8,7,4,3,1,2/E:(2,3)/CRV:10.3,11.3,13.3,14.3,15.3,17.3/rA:55OOOCCCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s4;s6;s1s5;s1s4;s7s10;s8;s9s14;s7;s11;s8;s8;s2s17;s3s17;s20;s21;s22s23;s24;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
