<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271649</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</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="1.26388"
                        y3="0.37903"
                        z3="-0.74215"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.55397"
                        y3="1.55169"
                        z3="1.5747"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.23889"
                        y3="1.2963"
                        z3="-1.62337"/>
                  <atom elementType="C"
                        id="a4"
                        x3="7.34541"
                        y3="-0.1998"
                        z3="0.36991"/>
                  <atom elementType="C"
                        id="a5"
                        x3="6.09256"
                        y3="-0.14247"
                        z3="-0.5144"/>
                  <atom elementType="C"
                        id="a6"
                        x3="8.61186"
                        y3="-0.42101"
                        z3="-0.46825"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.82617"
                        y3="0.07872"
                        z3="0.32397"/>
                  <atom elementType="C"
                        id="a8"
                        x3="9.86532"
                        y3="-0.4782"
                        z3="0.41499"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.57909"
                        y3="0.13467"
                        z3="-0.56457"/>
                  <atom elementType="C"
                        id="a10"
                        x3="11.13312"
                        y3="-0.69924"
                        z3="-0.42219"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.32283"
                        y3="0.35524"
                        z3="0.27339"/>
                  <atom elementType="C"
                        id="a12"
                        x3="12.38397"
                        y3="-0.75727"
                        z3="0.45179"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.02493"
                        y3="0.56911"
                        z3="-0.34009"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.9416"
                        y3="0.58596"
                        z3="-1.41831"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.44781"
                        y3="0.73637"
                        z3="0.98906"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.74014"
                        y3="0.92123"
                        z3="0.17922"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.28845"
                        y3="0.76356"
                        z3="-1.14913"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.80708"
                        y3="0.91965"
                        z3="1.23291"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.15984"
                        y3="1.1195"
                        z3="0.5127"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.19712"
                        y3="0.70752"
                        z3="-0.56758"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.07518"
                        y3="-0.44191"
                        z3="-0.22916"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.44543"
                        y3="-0.72276"
                        z3="1.09436"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.55805"
                        y3="-1.24333"
                        z3="-1.27784"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.28187"
                        y3="-1.80823"
                        z3="1.36653"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.3865"
                        y3="-2.33198"
                        z3="-0.99941"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.74763"
                        y3="-2.61485"
                        z3="0.32276"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.43997"
                        y3="0.73712"
                        z3="0.9523"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.24376"
                        y3="-1.01044"
                        z3="1.11717"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.0006"
                        y3="-1.07941"
                        z3="-1.09768"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.19675"
                        y3="0.66792"
                        z3="-1.26211"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.71537"
                        y3="0.38924"
                        z3="-1.21571"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.5194"
                        y3="-1.35798"
                        z3="-1.05082"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.7254"
                        y3="-0.73343"
                        z3="1.07054"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.92173"
                        y3="1.01711"
                        z3="0.90496"/>
                  <atom elementType="H"
                        id="a35"
                        x3="9.76474"
                        y3="-1.28815"
                        z3="1.16277"/>
                  <atom elementType="H"
                        id="a36"
                        x3="9.96045"
                        y3="0.45799"
                        z3="0.99799"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.4746"
                        y3="-0.79928"
                        z3="-1.15431"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.67027"
                        y3="0.94334"
                        z3="-1.31891"/>
                  <atom elementType="H"
                        id="a39"
                        x3="11.23705"
                        y3="0.11181"
                        z3="-1.16939"/>
                  <atom elementType="H"
                        id="a40"
                        x3="11.04092"
                        y3="-1.63673"
                        z3="-1.00485"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.11807"
                        y3="-0.47374"
                        z3="0.97077"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.32109"
                        y3="1.3231"
                        z3="0.8016"/>
                  <atom elementType="H"
                        id="a43"
                        x3="12.33117"
                        y3="-1.57539"
                        z3="1.17907"/>
                  <atom elementType="H"
                        id="a44"
                        x3="12.52709"
                        y3="0.17217"
                        z3="1.01458"/>
                  <atom elementType="H"
                        id="a45"
                        x3="13.28327"
                        y3="-0.91508"
                        z3="-0.15412"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.57063"
                        y3="0.46561"
                        z3="-2.43442"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.25448"
                        y3="0.73177"
                        z3="1.81531"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.0051"
                        y3="0.79817"
                        z3="-1.97733"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.16433"
                        y3="1.06607"
                        z3="2.2581"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.09289"
                        y3="-0.0847"
                        z3="1.91177"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.28514"
                        y3="-1.00293"
                        z3="-2.30799"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.57243"
                        y3="-2.02377"
                        z3="2.39391"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.7560"
                        y3="-2.95629"
                        z3="-1.81152"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.39658"
                        y3="-3.46341"
                        z3="0.53917"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
               </bondArray>
               <formula concise="C23H28O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</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/C23H28O3/c1-2-3-4-5-6-7-11-18-26-21-16-14-20(15-17-21)23(25)22(24)19-12-9-8-10-13-19/h8-10,12-17H,2-7,11,18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,4,5,7,26,24,25,9,22,23,17,18,14,15,11,21,16,13,20,19,3,2,1/E:(9,10)(12,13)(14,15)(16,17)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:54OO1O1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;;s14s16;s15s16;s2s16;s3s19;s20;s21;s21;s22;s23;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s18;s22;s23;s24;s25;s26;/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-6302.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=000271649.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">000271649</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 21 21 22 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">11 13 19 20 5 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 11 37 38 12 39 40 41 42 43 44 45 14 15 17 46 18 47 17 18 19 48 49 20 21 22 23 24 50 25 51 26 52 26 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4674 1.3634 1.2124 1.2096 1.5346 1.5347 1.1072 1.1072 1.5348 1.1075 1.1075 1.5344 1.1072 1.1072 1.5323 1.1077 1.1078 1.5353 1.1069 1.107 1.5261 1.1095 1.1096 1.527 1.1077 1.1076 1.1025 1.1026 1.0959 1.0959 1.0958 1.4153 1.4048 1.3849 1.0884 1.3931 1.0844 1.4119 1.4074 1.4718 1.0958 1.0955 1.5533 1.4855 1.4027 1.4054 1.3971 1.0952 1.3961 1.0925 1.3989 1.0892 1.3995 1.0889 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">11 5 5 5 6 6 27 4 4 4 7 7 29 4 4 4 8 8 31 5 5 5 9 9 33 6 6 6 10 10 35 7 7 7 11 11 37 8 8 8 12 12 39 1 1 1 9 9 41 10 10 10 43 43 44 1 1 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 2 2 16 3 3 19 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">13 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 9 41 42 41 42 42 43 44 45 44 45 45 14 15 15 17 46 46 18 47 47 18 19 19 16 48 48 16 49 49 16 20 20 19 21 21 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 25 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">118.7081 111.3698 109.9511 109.9581 109.8008 109.8049 105.8061 111.3619 109.8574 109.8509 109.944 109.9343 105.7398 111.4143 109.8982 109.9028 109.8457 109.8494 105.7763 111.104 109.7273 109.7173 110.0933 110.0835 105.9872 111.4727 109.9922 109.9883 109.7583 109.7543 105.7143 110.9062 110.7407 110.7287 109.6332 109.6085 105.0616 111.7039 109.8705 109.8746 109.6974 109.7001 105.8248 102.4968 108.417 108.4308 113.0504 113.0296 110.8978 111.6366 111.6328 111.1773 107.3739 107.3963 107.3918 112.9077 125.4632 121.6291 118.9028 119.285 121.8111 118.3594 121.6993 119.9401 119.4823 122.468 118.0355 120.5515 119.5503 119.8905 121.0618 119.9727 118.9655 124.0612 119.1206 116.799 120.0666 123.7166 116.2003 121.7282 118.3151 119.946 119.8267 120.1708 119.996 119.9826 119.492 120.5242 120.1299 119.8147 120.0552 119.9447 119.9791 120.0751 120.1611 119.9329 119.9056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="137">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">13 13 13 11 11 6 6 6 27 27 27 28 28 28 5 5 5 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 1 1 15 15 1 1 14 14 13 13 46 46 13 13 47 47 18 18 19 19 17 17 19 19 17 17 18 18 2 2 16 16 3 3 19 19 20 20 23 23 20 20 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">11 11 11 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">9 41 42 14 15 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 1 41 42 1 41 42 1 41 42 43 44 45 43 44 45 43 44 45 17 46 17 46 18 47 18 47 16 48 16 48 16 49 16 49 14 48 14 48 15 49 15 49 2 20 2 20 3 21 3 21 22 23 22 23 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 25 54 25 54 24 54 24 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">-179.6731 60.5586 -59.9225 179.3116 -0.6378 179.9987 57.9474 -57.9668 -58.0618 179.8869 63.9727 58.0491 -64.0022 -179.9164 179.9874 57.9973 -58.0147 57.9609 -64.0292 179.9588 -57.9744 -179.9644 64.0235 -179.9866 -58.0077 58.0537 -57.9854 63.9935 -179.9451 58.0272 -179.9939 -63.9325 -179.9912 58.0254 -58.0157 -57.9708 -179.9541 64.0047 57.98 -64.0033 179.9556 -179.9781 58.067 -58.0628 58.2562 -63.6987 -179.8284 -58.2318 179.8133 63.6836 -179.9896 58.0327 -58.0057 -57.8713 -179.849 64.1127 57.8997 -64.078 179.8836 179.9599 -63.5538 63.4668 -57.4405 59.0459 -173.9335 57.3923 173.8786 -59.1008 60.0986 -60.0931 -179.9931 -177.8241 61.9841 -57.9158 -61.9856 177.8226 57.9227 179.6282 -0.7446 -0.4202 179.2069 -179.9348 0.4551 0.12 -179.4901 -0.1854 178.7966 -179.8028 -0.8207 0.7909 -179.1807 -179.5919 0.4365 1.0726 -177.9059 179.6744 0.6958 -1.3879 178.584 179.9487 -0.0794 -162.6798 18.928 15.9412 -162.4511 116.3864 -65.0416 -65.1383 113.4337 -151.2028 27.6098 30.283 -150.9044 179.498 0.4254 0.7044 -178.3682 -179.9597 -0.3542 -1.1253 178.4802 0.1079 -179.7588 179.1823 -0.6845 0.7307 -179.6513 -178.8706 0.7474 -0.5042 179.7384 179.3622 -0.3952 0.0826 179.8401 -179.535 0.2225</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">299</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 22578 NPrTT= 114156 LenC2= 14319 LenP2D= 43847.</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= 316 RedAO= T EigKep= 5.90D-04 NBF= 316</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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 11 out of a maximum of 299</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="156">0.00230 0.00300 0.00307 0.00309 0.00310 0.00339 0.00345 0.00408 0.00449 0.00731 0.00892 0.01106 0.01709 0.01733 0.01957 0.02007 0.02041 0.02059 0.02067 0.02079 0.02084 0.02099 0.02101 0.02106 0.02111 0.02112 0.02119 0.02120 0.02161 0.02200 0.02228 0.03358 0.03413 0.03418 0.03426 0.03456 0.03483 0.03538 0.03655 0.04133 0.04770 0.04772 0.04777 0.04784 0.04805 0.04819 0.04865 0.05480 0.05498 0.05559 0.05695 0.08216 0.08311 0.08401 0.08406 0.08410 0.08424 0.08433 0.10998 0.12111 0.12194 0.12252 0.12264 0.12266 0.12274 0.12285 0.13600 0.14935 0.15922 0.15988 0.16000 0.16000 0.16000 0.16002 0.16003 0.16008 0.16010 0.16022 0.16042 0.18282 0.21778 0.21903 0.21907 0.21911 0.21915 0.21938 0.21983 0.22003 0.22013 0.22196 0.22983 0.23230 0.23588 0.24164 0.24843 0.24973 0.25161 0.25344 0.26470 0.27007 0.28949 0.28978 0.28999 0.29013 0.29129 0.29567 0.29767 0.30690 0.30989 0.32640 0.32649 0.32725 0.32836 0.32844 0.32849 0.32852 0.32869 0.32874 0.32897 0.32900 0.32903 0.32917 0.32928 0.32996 0.33399 0.33439 0.34136 0.34146 0.34180 0.34187 0.34221 0.34353 0.34535 0.34826 0.34910 0.34954 0.35020 0.35509 0.36073 0.36685 0.39279 0.40579 0.41429 0.42015 0.43632 0.43940 0.44572 0.45364 0.45622 0.45852 0.46049 0.46879 0.48531 0.52029 0.79400 0.99571</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.61320381D-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">0.00197503 0.00000197 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000136 0.00000030 0.00000030</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <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">-2.161782e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 21 21 22 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">11 13 19 20 5 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 11 37 38 12 39 40 41 42 43 44 45 14 15 17 46 18 47 17 18 19 48 49 20 21 22 23 24 50 25 51 26 52 26 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4819 1.3915 1.2735 1.2698 1.5452 1.5455 1.1102 1.1102 1.5454 1.1099 1.1097 1.5454 1.1102 1.1103 1.5464 1.1101 1.1101 1.5459 1.1103 1.1103 1.529 1.1068 1.1067 1.544 1.1093 1.1093 1.1095 1.1093 1.1065 1.1065 1.1056 1.4209 1.4234 1.4012 1.0938 1.4036 1.0934 1.4279 1.4233 1.4817 1.093 1.0954 1.5464 1.4933 1.4226 1.4238 1.4107 1.0933 1.4072 1.0953 1.4146 1.0953 1.4172 1.0954 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">11 5 5 5 6 6 27 4 4 4 7 7 29 4 4 4 8 8 31 5 5 5 9 9 33 6 6 6 10 10 35 7 7 7 11 11 37 8 8 8 12 12 39 1 1 1 9 9 41 10 10 10 43 43 44 1 1 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 2 2 16 3 3 19 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">13 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 9 41 42 41 42 42 43 44 45 44 45 45 14 15 15 17 46 46 18 47 47 18 19 19 16 48 48 16 49 49 16 20 20 19 21 21 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 25 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">118.6034 113.1988 109.3958 109.2493 109.2684 109.2376 106.2551 113.191 109.2344 109.3663 109.2122 109.3224 106.2809 113.3271 109.3196 109.2433 109.2758 109.21 106.2188 112.5904 109.1206 109.1744 109.5491 109.812 106.4012 113.2792 109.3165 109.3941 109.2027 109.1891 106.2156 111.9851 109.8706 110.0808 108.7643 109.0765 106.9216 112.9749 109.1531 109.1375 109.5731 109.5482 106.2289 107.0245 109.1724 109.3186 111.0969 111.2651 108.917 110.9616 110.9923 111.5555 107.5916 107.7917 107.7765 115.4381 124.4408 120.1211 120.0955 118.4476 121.4561 119.2467 121.0725 119.6807 118.6004 123.3273 118.052 120.5723 119.4681 119.9514 121.3638 120.6087 118.0274 122.7596 117.573 119.6191 118.3752 122.1274 119.4328 122.7181 117.8701 119.3834 120.0348 119.9905 119.9656 120.3882 118.2344 121.3774 120.2283 119.8096 119.9609 119.9506 120.0564 119.993 120.0142 119.9986 119.9872</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-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 =   -0.0001|-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="136">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">13 13 13 11 11 6 6 6 27 27 27 28 28 28 5 5 5 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 1 1 15 15 1 1 14 14 13 13 46 46 13 13 47 47 18 18 19 19 17 17 19 19 17 17 18 18 2 2 16 16 3 3 19 19 20 20 23 23 20 20 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">11 11 11 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">9 41 42 14 15 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 1 41 42 1 41 42 1 41 42 43 44 45 43 44 45 43 44 45 17 46 17 46 18 47 18 47 16 48 16 48 16 49 16 49 14 48 14 48 15 49 15 49 2 20 2 20 3 21 3 21 22 23 22 23 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 25 54 25 54 24 54 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">179.5162 59.184 -59.8681 -178.8364 1.0789 -179.8397 58.2469 -57.6892 -57.7319 -179.6453 64.4186 58.1982 -63.7152 -179.6513 -178.8549 58.9953 -56.8453 58.9661 -63.1836 -179.0243 -56.8862 -179.036 65.1234 -178.0313 -56.1726 59.7371 -56.1054 65.7532 -178.337 59.7937 -178.3477 -62.4379 -179.8822 58.0971 -57.8225 -57.7081 -179.7288 64.3517 58.0896 -63.9311 -179.8506 -179.551 59.4666 -58.0266 58.8334 -62.149 -179.6421 -57.6799 -178.6623 63.8445 -179.5121 58.3171 -57.3844 -57.4279 -179.5987 64.6997 58.3138 -63.857 -179.5585 -177.0994 -58.0037 63.5318 -55.4792 63.6165 -174.8479 60.8003 179.896 -58.5685 59.8772 -59.7039 -179.9142 -178.1878 62.2311 -57.9791 -62.0199 178.399 58.1888 179.899 -0.4282 -0.0203 179.6526 -179.8897 0.1617 0.0218 -179.9268 -0.0943 178.8627 -179.7571 -0.8001 0.0921 179.9684 -179.9586 -0.0823 0.2031 -178.7488 -178.1225 2.9256 -0.203 179.9176 178.2117 -1.6677 179.2516 -3.3407 0.9174 178.3251 126.8513 -50.2877 -50.6895 132.1716 176.9627 -1.0859 -6.0099 175.9415 -177.8436 3.2572 0.1766 -178.7225 178.1379 -1.8164 0.022 -179.9322 -0.2365 -179.8354 178.6629 -0.9359 -0.1608 179.8449 179.792 -0.2023 0.0973 -179.8465 179.6956 -0.2483 0.1018 -179.9544 -179.904</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.263884"
                                 y3="0.379026"
                                 z3="-0.74215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.553973"
                                 y3="1.551686"
                                 z3="1.5747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.238892"
                                 y3="1.296299"
                                 z3="-1.623368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="7.345407"
                                 y3="-0.199803"
                                 z3="0.369908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="6.092563"
                                 y3="-0.142466"
                                 z3="-0.514395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="8.611863"
                                 y3="-0.42101"
                                 z3="-0.468247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.826169"
                                 y3="0.078721"
                                 z3="0.323971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="9.86532"
                                 y3="-0.478199"
                                 z3="0.414988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.579085"
                                 y3="0.134673"
                                 z3="-0.564569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="11.133124"
                                 y3="-0.699244"
                                 z3="-0.422187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.322834"
                                 y3="0.355235"
                                 z3="0.27339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="12.383968"
                                 y3="-0.757273"
                                 z3="0.451788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.024933"
                                 y3="0.569112"
                                 z3="-0.340086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.941604"
                                 y3="0.585964"
                                 z3="-1.418314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.447807"
                                 y3="0.736365"
                                 z3="0.989055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.740136"
                                 y3="0.921234"
                                 z3="0.179222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.28845"
                                 y3="0.763557"
                                 z3="-1.149133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.807083"
                                 y3="0.919647"
                                 z3="1.232905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.159837"
                                 y3="1.119502"
                                 z3="0.512702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.197125"
                                 y3="0.707519"
                                 z3="-0.567583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.075182"
                                 y3="-0.441908"
                                 z3="-0.229155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.445428"
                                 y3="-0.722756"
                                 z3="1.094362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.558052"
                                 y3="-1.243329"
                                 z3="-1.277843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.28187"
                                 y3="-1.808225"
                                 z3="1.366526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.386502"
                                 y3="-2.331982"
                                 z3="-0.999411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.747633"
                                 y3="-2.614852"
                                 z3="0.322764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.43997"
                                 y3="0.737119"
                                 z3="0.952304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.243765"
                                 y3="-1.010441"
                                 z3="1.117168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.000602"
                                 y3="-1.079406"
                                 z3="-1.097683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.196747"
                                 y3="0.667924"
                                 z3="-1.262105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.715371"
                                 y3="0.389243"
                                 z3="-1.215708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.519401"
                                 y3="-1.357978"
                                 z3="-1.050824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.725401"
                                 y3="-0.733425"
                                 z3="1.070538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.921726"
                                 y3="1.017112"
                                 z3="0.904961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="9.764741"
                                 y3="-1.288152"
                                 z3="1.162774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="9.960448"
                                 y3="0.457985"
                                 z3="0.997987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.4746"
                                 y3="-0.799276"
                                 z3="-1.154306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.670269"
                                 y3="0.943336"
                                 z3="-1.318907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="11.23705"
                                 y3="0.111812"
                                 z3="-1.169386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="11.040917"
                                 y3="-1.636729"
                                 z3="-1.004849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.118073"
                                 y3="-0.473735"
                                 z3="0.970766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.321086"
                                 y3="1.323098"
                                 z3="0.8016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="12.331165"
                                 y3="-1.575389"
                                 z3="1.179066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="12.527092"
                                 y3="0.172169"
                                 z3="1.014579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="13.283273"
                                 y3="-0.915081"
                                 z3="-0.154124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.570628"
                                 y3="0.465612"
                                 z3="-2.434418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.254483"
                                 y3="0.731773"
                                 z3="1.81531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.005101"
                                 y3="0.798169"
                                 z3="-1.97733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.164326"
                                 y3="1.06607"
                                 z3="2.258101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.092889"
                                 y3="-0.084695"
                                 z3="1.911771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.285138"
                                 y3="-1.002933"
                                 z3="-2.307986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.572426"
                                 y3="-2.023772"
                                 z3="2.393906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.755998"
                                 y3="-2.956291"
                                 z3="-1.811521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.39658"
                                 y3="-3.463407"
                                 z3="0.539173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                        </bondArray>
                        <formula concise="C23H28O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H28O3/c1-2-3-4-5-6-7-11-18-26-21-16-14-20(15-17-21)23(25)22(24)19-12-9-8-10-13-19/h8-10,12-17H,2-7,11,18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,4,5,7,26,24,25,9,22,23,17,18,14,15,11,21,16,13,20,19,3,2,1/E:(9,10)(12,13)(14,15)(16,17)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:54OO1O1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;;s14s16;s15s16;s2s16;s3s19;s20;s21;s21;s22;s23;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s18;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6953807 0.0363046 0.0360642</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-9.97740 -9.96206 -9.91966 -9.91902 -9.91601 -9.91598 -9.91510 -9.91450 -9.91446 -9.91284 -9.91190 -9.91151 -9.90887 -9.90208 -9.89820 -9.89139 -9.88769 -9.88559 -9.88520 -9.88393 -9.87468 -0.99813 -0.99565 -0.98073 -0.79621 -0.79493 -0.74674 -0.72883 -0.70925 -0.70506 -0.69781 -0.68852 -0.68656 -0.65718 -0.62061 -0.61135 -0.57646 -0.57406 -0.55849 -0.54948 -0.53633 -0.53104 -0.51930 -0.51379 -0.50470 -0.48873 -0.47133 -0.45388 -0.44250 -0.43145 -0.42953 -0.41461 -0.40990 -0.40855 -0.40377 -0.39509 -0.39223 -0.39141 -0.38669 -0.38107 -0.37940 -0.37621 -0.36835 -0.36616 -0.35940 -0.34995 -0.34714 -0.34256 -0.33441 -0.33133 -0.32797 -0.32240 -0.31616 -0.30995 -0.30820 -0.30791 -0.29709 -0.29091 -0.29026 -0.28806 -0.28641 -0.27981 -0.27429 -0.25732 -0.25523 -0.24365 -0.23905 -0.23689 -0.20724 -0.18296</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.10368 -0.07496 -0.04693 -0.04265 -0.01132 0.00288 0.04558 0.07311 0.07826 0.08249 0.08919 0.09451 0.09776 0.10075 0.10362 0.10611 0.11789 0.12134 0.12714 0.12839 0.13543 0.14290 0.14461 0.14874 0.14902 0.15081 0.15306 0.15981 0.16411 0.16649 0.17015 0.17329 0.17395 0.17866 0.18217 0.18661 0.19063 0.19247 0.19586 0.19818 0.20368 0.20849 0.20867 0.21426 0.21981 0.22810 0.22878 0.23475 0.23673 0.23984 0.24443 0.24835 0.25537 0.26082 0.26254 0.26912 0.27187 0.27525 0.27837 0.28492 0.28562 0.28956 0.29564 0.29844 0.30095 0.30414 0.30684 0.30989 0.31568 0.31737 0.32275 0.32690 0.32899 0.33044 0.33686 0.34377 0.34459 0.35971 0.36414 0.36470 0.36774 0.36881 0.37088 0.37364 0.37968 0.38315 0.38936 0.39034 0.39791 0.40487 0.41233 0.41698 0.41860 0.42313 0.42805 0.43187 0.43612 0.44595 0.45153 0.45446 0.46297 0.46648 0.46791 0.47650 0.48339 0.49089 0.49721 0.50396 0.51070 0.51375 0.51879 0.53066 0.53240 0.54200 0.54523 0.56508 0.57307 0.59064 0.59866 0.60126 0.61021 0.61794 0.63131 0.63928 0.64157 0.65705 0.67309 0.67855 0.70341 0.70950 0.72542 0.74838 0.75743 0.77315 0.79888 0.81327 0.82204 0.82896 0.84389 0.85748 0.86035 0.88153 0.89633 0.90114 0.91114 0.91638 0.92042 0.92932 0.94138 0.95708 0.96513 0.96691 0.97246 0.97554 0.98504 0.99188 1.00438 1.01351 1.01482 1.02950 1.03974 1.04300 1.06322 1.08314 1.08446 1.09161 1.09891 1.11235 1.11393 1.12347 1.13720 1.14801 1.15157 1.16620 1.17096 1.18170 1.19069 1.19435 1.20241 1.21322 1.22400 1.27203 1.27715 1.29417 1.32626 1.35700 1.36203 1.38325 1.43993 1.47892 1.48532 1.51417 1.68583 1.72759 1.81058 22.25390 22.39225 22.48062 22.51274 22.52919 22.52977 22.55130 22.56493 22.56774 22.58013 22.59413 22.60110 22.63312 22.65619 22.66127 22.67728 22.68379 22.68589 22.69150 22.69338 22.73230 22.78485 22.79063 41.54383 41.56209 41.56736</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="316">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               id="mol.l202.orient"
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                                 y3="-1.123334"
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                           <atom elementType="H"
                                 id="a30"
                                 x3="6.428255"
                                 y3="0.617887"
                                 z3="-1.390471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="9.003792"
                                 y3="0.43865"
                                 z3="-1.196785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.832491"
                                 y3="-1.307197"
                                 z3="-0.920186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.887885"
                                 y3="-0.613379"
                                 z3="0.993901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.015529"
                                 y3="1.123771"
                                 z3="0.637833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="9.996859"
                                 y3="-1.070312"
                                 z3="1.317905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="10.166696"
                                 y3="0.67673"
                                 z3="1.04755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.707469"
                                 y3="-0.993775"
                                 z3="-1.216346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.843111"
                                 y3="0.738198"
                                 z3="-1.59667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="11.569744"
                                 y3="0.225574"
                                 z3="-1.009655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="11.393486"
                                 y3="-1.521083"
                                 z3="-0.750778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.320553"
                                 y3="-0.432438"
                                 z3="0.829568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.408888"
                                 y3="1.3137"
                                 z3="0.379368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="12.592573"
                                 y3="-1.317571"
                                 z3="1.487184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="12.768898"
                                 y3="0.440652"
                                 z3="1.229709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="13.613612"
                                 y3="-0.708421"
                                 z3="0.152758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.661554"
                                 y3="-0.260297"
                                 z3="-2.533784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.429781"
                                 y3="0.808131"
                                 z3="1.542454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.088869"
                                 y3="0.002052"
                                 z3="-1.952103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.994428"
                                 y3="1.052457"
                                 z3="2.114882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.649806"
                                 y3="-1.116436"
                                 z3="1.811441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.422845"
                                 y3="0.086452"
                                 z3="-1.964387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.585555"
                                 y3="-2.640174"
                                 z3="2.244638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-9.393683"
                                 y3="-1.430423"
                                 z3="-1.521365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-9.46279"
                                 y3="-2.796103"
                                 z3="0.586517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                        </bondArray>
                        <formula concise="C23H28O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H28O3/c1-2-3-4-5-6-7-11-18-26-21-16-14-20(15-17-21)23(25)22(24)19-12-9-8-10-13-19/h8-10,12-17H,2-7,11,18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,4,5,7,26,24,25,9,22,23,17,18,14,15,11,21,16,13,20,19,3,2,1/E:(9,10)(12,13)(14,15)(16,17)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:54OO1O1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;;s14s16;s15s16;s2s16;s3s19;s20;s21;s21;s22;s23;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s18;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8975701 0.0336719 0.0334572</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= 271 272 272 272 273 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 22578 NPrTT= 114156 LenC2= 14003 LenP2D= 42921.</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= 316 RedAO= T EigKep= 6.31D-04 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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= 268 268 268 268 269 MxSgAt= 54 MxSgA2= 54.</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">-1116.86811788169</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.05665309401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188535212319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.25723773475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200584640736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.33613977600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.921097958745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.14571667529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.809576899289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.36713628483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.221419609541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.40203540834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034899123506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.40889982759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006864419247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.40925505158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000355223996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.40929509476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040043182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.40941930773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124212969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.40941435130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004956429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.40942366162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009310321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.40942482041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001158787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.40942507276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.40942508525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.40942508580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.40942508580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.40942508586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1117.40942509</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.112894606095e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.554000377621e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.347437004934e+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=      322018 IEndB=      322018 NGot=   939524096 MDV=   939318891</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939318891 LenY=   939218594</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">1.65173078e+00 -1.34986338e+00 4.26868658e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">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 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008610252 -0.001361084 -0.003577047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025672381 0.030086104 0.074769357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004312789 0.038356347 -0.073751597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000091329 -0.000541080 -0.006405376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000094873 0.000558526 0.005871930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115486 0.000554729 0.006211274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000434073 -0.000384342 -0.004507856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001307943 -0.000647513 -0.005973113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001657231 0.000337911 0.004992766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001031511 -0.000097958 0.000556368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000493887 -0.001494711 -0.015790397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005953088 -0.000834336 -0.002012906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005075185 -0.000553137 -0.013014389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015171 0.000422058 0.001552791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001030322 0.000467020 0.004188519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003677763 0.003784187 0.002039688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009785041 -0.002717970 -0.012390463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001960722 0.001789931 0.010832964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016331310 -0.026902528 -0.066569719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008395361 -0.031702816 0.065933813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001892478 0.007387974 -0.002331342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004370834 0.003419556 0.014795503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000105582 0.000473052 -0.011187041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002384327 -0.001359837 0.009211817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002070497 -0.004136438 -0.009012186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007055964 -0.009179628 0.003042388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000132604 0.001964468 -0.000255272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000335875 -0.001976871 0.000208480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000348589 -0.001751510 0.000508273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000075634 0.001801670 0.000123459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000246056 0.001963159 -0.000185839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000221576 -0.001982624 0.000244081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000171289 -0.001622321 0.000222278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000529962 0.001491292 -0.000176463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000300888 -0.002197360 0.000342167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000222719 0.002203320 -0.000157389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000996332 -0.000064748 0.003677991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000843189 0.000879381 0.003600683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000716079 0.001283112 -0.000132402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000984553 -0.001097907 0.000148108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002899712 -0.001833332 0.004510751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003329462 0.001836531 0.004042972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001246097 -0.005232205 0.004259542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020694 0.006058098 0.003193319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006258524 -0.000986586 -0.003034169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002414927 -0.000241475 -0.002324471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004450285 -0.000410442 0.004283581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001217435 -0.000015538 0.001408054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001298268 0.000042639 -0.000409323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000300053 -0.000455805 -0.001369929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001211900 0.001313062 -0.001596886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001382767 -0.000685684 0.003868485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001329656 -0.002767730 -0.003240131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002412432 -0.003238614 0.000764304</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074769357</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012984681</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">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">-1117.42942663490</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.42965306194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000226427034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.42964719232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005869621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.42965516979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007977477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43008126734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000426097545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43008400604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002738698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43008146770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002538334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43008473827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003270568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43008489391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43008489744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43008489765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43008489770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43008489769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1117.43008490</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.111642859452e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.481827335385e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.312152810813e+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=      322018 IEndB=      322018 NGot=   939524096 MDV=   939318891</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939318891 LenY=   939218594</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">
                  <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="316">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316</array>
                     <array dataType="xsd:string" dictRef="x:label" size="316">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="316">-18.807017 -18.765714 -18.760194 -9.995742 -9.991725 -9.983477 -9.964946 -9.926887 -9.923055 -9.922239 -9.921605 -9.921233 -9.920689 -9.919742 -9.918037 -9.917600 -9.917033 -9.914650 -9.905540 -9.903371 -9.895595 -9.891857 -9.889116 -9.888971 -9.887427 -9.880128 -0.983628 -0.964332 -0.945621 -0.790730 -0.788537 -0.743489 -0.724845 -0.705481 -0.701597 -0.693978 -0.686635 -0.685577 -0.655411 -0.620948 -0.611048 -0.577371 -0.573702 -0.556510 -0.551390 -0.534692 -0.531531 -0.518506 -0.512086 -0.501952 -0.487249 -0.468578 -0.450784 -0.441790 -0.427785 -0.427438 -0.411904 -0.409244 -0.407159 -0.400980 -0.393199 -0.388581 -0.387081 -0.384387 -0.380009 -0.374532 -0.371379 -0.367483 -0.363424 -0.357527 -0.347927 -0.344379 -0.340595 -0.332343 -0.328739 -0.322848 -0.319698 -0.313916 -0.312109 -0.310788 -0.308122 -0.293687 -0.292516 -0.289584 -0.283230 -0.281140 -0.280834 -0.274403 -0.264196 -0.246309 -0.242380 -0.237490 -0.236862 -0.209915 -0.190249 -0.118705 -0.087276 -0.048884 -0.047006 -0.019678 0.008760 0.039103 0.070887 0.076485 0.081767 0.087505 0.093129 0.095083 0.097633 0.104585 0.105634 0.119087 0.120011 0.124353 0.129465 0.130180 0.137404 0.142938 0.144684 0.149440 0.150201 0.152426 0.156269 0.157041 0.160082 0.161383 0.166073 0.170905 0.172439 0.176942 0.178461 0.186736 0.187725 0.191153 0.193563 0.199449 0.201358 0.204852 0.205462 0.213271 0.221446 0.226926 0.229962 0.234345 0.236410 0.239201 0.245685 0.248772 0.252288 0.256898 0.260081 0.266707 0.269138 0.272270 0.277763 0.280225 0.282322 0.288265 0.297434 0.300129 0.304432 0.307670 0.312067 0.313735 0.315907 0.319149 0.321598 0.327638 0.331628 0.334104 0.343227 0.346595 0.353430 0.354076 0.359891 0.361426 0.363781 0.367486 0.371383 0.375315 0.378992 0.384311 0.389022 0.395026 0.397900 0.404849 0.408761 0.411866 0.412285 0.414714 0.423256 0.424983 0.426221 0.440342 0.445572 0.447563 0.455674 0.464203 0.468334 0.478027 0.485651 0.489986 0.492725 0.497426 0.501858 0.506807 0.515615 0.521960 0.530081 0.538904 0.546435 0.565803 0.570449 0.591503 0.599076 0.607757 0.611935 0.616559 0.626651 0.636896 0.651819 0.656373 0.661369 0.689726 0.710812 0.715060 0.741839 0.746624 0.787300 0.804843 0.821191 0.828360 0.836198 0.853742 0.860526 0.865318 0.880489 0.887491 0.897777 0.903726 0.911211 0.920355 0.924725 0.940329 0.956210 0.966696 0.969020 0.970155 0.971864 0.975802 0.985285 1.007779 1.010501 1.017961 1.029066 1.038568 1.042134 1.056182 1.073991 1.074995 1.082632 1.092663 1.109294 1.112154 1.116590 1.127046 1.139425 1.156094 1.160859 1.165472 1.167842 1.177369 1.180188 1.189741 1.199201 1.217337 1.257674 1.269234 1.272868 1.304705 1.320641 1.350760 1.367084 1.439213 1.478046 1.480495 1.538910 1.672567 1.726167 1.791687 22.249810 22.387268 22.474017 22.499051 22.523512 22.524989 22.543963 22.559539 22.564148 22.581277 22.592178 22.598153 22.628641 22.653616 22.666918 22.668859 22.673994 22.678428 22.679912 22.686842 22.720094 22.762136 22.771499 41.537052 41.550634 41.563600</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="316">29.115781 29.116838 29.116957 15.954097 15.954147 15.956637 15.958614 15.953632 15.956042 15.953223 15.954022 15.954628 15.954092 15.954252 15.955531 15.955557 15.954584 15.953989 15.956867 15.958259 15.958096 15.958113 15.958146 15.958960 15.958265 15.957719 2.536720 2.552179 2.700282 1.547126 1.517983 1.383769 1.395034 1.583747 1.630939 1.614423 1.604776 1.558125 1.501026 1.695238 1.579826 1.559120 1.516272 1.479722 1.567567 1.449700 1.434612 1.277671 1.209585 1.223893 1.447163 1.416859 0.938162 1.429118 1.121979 1.249007 1.490747 1.260768 0.942270 1.457201 1.763737 1.382378 1.248176 1.201966 1.052107 1.338182 1.298796 1.619426 1.448295 1.157036 1.685541 1.241955 1.318964 1.212420 1.539096 1.511221 1.465190 1.342976 1.329616 1.216399 1.366283 1.236061 1.099269 1.893720 1.586460 1.175729 1.095583 1.014855 1.538848 1.932888 1.224819 1.247443 1.605967 1.800569 2.419805 1.958574 1.750917 1.406503 1.403355 1.700455 1.899165 2.064877 1.024714 1.111953 1.081654 0.980348 1.125405 1.642828 1.265775 1.351661 1.669141 1.162066 1.076830 1.139103 1.242319 1.283150 1.368907 1.334135 1.225768 1.141547 1.261660 1.338118 1.371682 1.360665 1.188894 1.462906 1.382535 1.833115 1.347646 1.131178 1.196089 1.155011 1.440270 1.208918 1.257631 1.187773 1.278537 1.186707 1.231082 1.338135 1.489857 1.572064 1.435580 1.563933 1.521849 1.642919 1.249968 1.340849 1.336426 1.642366 1.292998 1.621133 1.582288 1.452658 1.252825 1.499076 1.965404 1.189655 1.209774 1.270826 1.067030 1.562482 1.818222 1.508152 1.412270 1.377084 1.609695 1.562910 1.507543 1.754145 1.502284 1.474356 1.697808 1.699425 1.717203 1.680025 1.900466 1.676263 1.629925 1.623942 1.858441 1.620192 1.796179 1.849775 1.773605 2.032892 1.579654 1.998643 2.249540 2.079913 2.252090 2.043743 2.160667 1.844781 2.011981 2.128418 1.480733 2.124591 2.379402 1.777289 2.124160 2.040690 2.074285 2.032495 1.898239 2.632715 2.236128 2.375674 2.080215 1.920074 1.871408 2.044202 2.039662 2.254206 2.008482 2.581462 3.190920 3.266141 2.009045 2.095924 2.166467 2.098336 1.959183 2.153436 2.605585 2.607007 2.539768 2.217306 2.361971 2.438308 2.716488 2.805205 2.702757 2.919999 2.674220 2.330370 2.764796 2.767631 2.858699 2.892438 2.827994 2.860941 2.772531 2.986106 2.934069 2.946327 2.869783 2.600722 3.083187 2.875409 3.027517 3.074634 3.088777 2.992525 2.431103 3.029502 2.935674 2.936498 2.876768 2.608091 2.607701 2.835801 2.569639 2.596734 2.762358 2.601372 2.766215 2.643426 2.564145 2.628103 2.673215 2.763769 2.768712 2.774098 2.609033 2.662747 2.677238 2.786391 2.800732 2.750218 2.726766 2.759035 2.801933 2.812357 2.947116 2.927741 2.846871 5.117215 5.244440 5.336063 57.413516 57.406594 57.414050 57.416613 57.412746 57.407854 57.405691 57.406696 57.413076 57.401053 57.399444 57.409086 57.401117 57.388563 57.392848 57.378325 57.396287 57.375597 57.387869 57.372494 57.399658 57.380363 57.382073 105.843920 105.841901 105.841843</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.111642859452D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6864.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T16:46:49.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="316">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</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">41  H  1S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="316">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="316">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="316">1.13234 0.85933 0.94621 0.90687 0.97141 1.28391 1.17242 0.16452 0.45120 0.36315 1.13255 0.85912 0.97588 0.87998 1.32513 0.97451 1.05778 0.43042 0.35209 0.23473 1.13256 0.85911 0.97668 0.88082 1.27211 1.03384 1.05093 0.43264 0.32556 0.24913 1.17431 0.81421 0.72338 0.62000 0.85954 0.91370 0.87829 0.05082 0.20247 0.14420 1.17431 0.81422 0.72363 0.62085 0.85616 0.91586 0.88019 0.04620 0.20690 0.14137 1.17431 0.81422 0.72386 0.61839 0.85920 0.91343 0.87889 0.04810 0.19873 0.14317 1.17430 0.81424 0.72259 0.62226 0.85708 0.91639 0.88019 0.05981 0.18740 0.14145 1.17432 0.81424 0.72484 0.61217 0.85904 0.91280 0.87746 0.04126 0.19654 0.14077 1.17427 0.81418 0.72368 0.62623 0.84931 0.93246 0.88789 0.04826 0.21503 0.13566 1.17431 0.81428 0.72445 0.60733 0.85342 0.91533 0.88010 0.05164 0.19591 0.13973 1.17443 0.81410 0.74606 0.63425 0.78187 0.95883 0.83722 0.05252 0.20368 0.11903 1.17426 0.81436 0.72493 0.68438 0.88685 0.91600 0.89596 0.17399 0.23248 0.19266 1.17450 0.81397 0.78149 0.31148 0.78863 0.79286 0.93817 -0.06985 0.17118 -0.05933 1.17433 0.81407 0.74782 0.55772 0.91196 0.79616 0.92466 0.04370 0.24337 0.17397 1.17430 0.81409 0.74472 0.55102 0.93713 0.80678 0.89827 0.06913 0.26371 0.09139 1.17432 0.81391 0.74983 0.45692 0.89571 0.81393 0.91003 -0.10871 0.20453 -0.23523 1.17441 0.81395 0.75670 0.56959 0.94226 0.73766 0.92025 0.07729 0.20588 0.10233 1.17440 0.81394 0.75280 0.58614 0.91723 0.73803 0.94460 0.05256 0.21054 0.17290 1.17461 0.81363 0.78674 0.42856 0.93328 0.69264 0.84424 0.07058 0.18327 0.07494 1.17463 0.81359 0.78934 0.43855 0.88396 0.75572 0.82174 0.10497 0.12735 0.09322 1.17437 0.81388 0.75382 0.45530 0.87438 0.83434 0.89640 -0.04684 0.06403 -0.13875 1.17441 0.81395 0.75719 0.57508 0.90048 0.80891 0.88988 0.15460 0.10670 0.14346 1.17441 0.81400 0.75537 0.56197 0.87136 0.82465 0.90579 0.07258 0.18001 0.19480 1.17441 0.81412 0.75505 0.52748 0.87589 0.83316 0.89852 0.02566 0.17962 0.15332 1.17441 0.81414 0.75488 0.53398 0.89616 0.82272 0.88816 0.14121 0.11449 0.08872 1.17446 0.81412 0.76013 0.53498 0.89159 0.82254 0.87489 0.13851 0.18096 0.03268 0.51366 0.29295 0.51364 0.29440 0.51355 0.29070 0.51361 0.28841 0.51359 0.29508 0.51356 0.29635 0.51342 0.29383 0.51340 0.29250 0.51351 0.29869 0.51352 0.29800 0.51132 0.27100 0.51184 0.26892 0.51414 0.29036 0.51414 0.29084 0.51429 0.27223 0.51436 0.27060 0.51094 0.27935 0.51092 0.27922 0.51134 0.27256 0.51095 0.23248 0.51592 0.22897 0.51248 0.22079 0.50993 0.21618 0.51271 0.22255 0.51027 0.21446 0.51519 0.25218 0.51529 0.25094 0.51533 0.25111</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">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 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="54">-0.251362 -0.222202 -0.213379 -0.380925 -0.379705 -0.372299 -0.375695 -0.353438 -0.406972 -0.356509 -0.322003 -0.695876 0.356896 -0.387773 -0.350550 0.324760 -0.300336 -0.363152 -0.002496 -0.003076 0.319086 -0.324675 -0.354937 -0.237221 -0.228861 -0.224851 0.193389 0.191961 0.195746 0.197977 0.191334 0.190087 0.192752 0.194102 0.187796 0.188485 0.217685 0.219244 0.195498 0.195023 0.213475 0.215047 0.209717 0.209864 0.216106 0.256567 0.255110 0.266729 0.273883 0.264747 0.275267 0.232635 0.233769 0.233557</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">1.43624516e+00 -1.15008195e+00 2.90648359e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.6506 -2.9232 0.7388</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7347</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.5345 -157.3340 -157.2807</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">22.8772 3.4769 -1.3974</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.5152 -7.2843 -7.2310 22.8772 3.4769 -1.3974</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-327.6557 65.2698 13.2469 -44.0110 -135.5474 -29.9483 -49.0557 7.1866 18.8333 17.0014</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-38194.9750 -871.7048 -991.9931 987.4805 45.9252 -319.6104 21.8866 -47.0152 29.6238 -6719.6229 -6997.6792 -305.5458 -135.9653 -98.2579 -20.9581</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">-1117.4300849</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.806E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.698E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.7917084,-5.4156687,-5.3760397,17.0086265,2.5849994,-1.0389675</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H28O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4362452 -1.1500819 0.2906484</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.34281728"
                        y3="0.08084344"
                        z3="-0.98358757">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000068409 -0.000001492 -0.000060781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000044406 0.000024245 0.000126894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010311 0.000044466 -0.000049447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003189 0.000003504 0.000004584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000019934 -0.000002669 -0.000010290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005267 -0.000001443 -0.000008580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003029 0.000005728 0.000023441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003277 0.000003836 0.000015014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000026714 0.000005351 -0.000036521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002879 -0.000005120 -0.000028619</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a16 a17" order="S"/>
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                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
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                  <bond atomRefs2="a22 a50" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H28O3/c1-2-3-4-5-6-7-11-18-26-21-16-14-20(15-17-21)23(25)22(24)19-12-9-8-10-13-19/h8-10,12-17H,2-7,11,18H2,1H3">
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      </module>
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271649</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H28O3)]</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">
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                        z3="-1.55449"/>
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                        id="a4"
                        x3="7.55058"
                        y3="-0.0789"
                        z3="0.34483"/>
                  <atom elementType="C"
                        id="a5"
                        x3="6.31418"
                        y3="-0.13202"
                        z3="-0.58046"/>
                  <atom elementType="C"
                        id="a6"
                        x3="8.88085"
                        y3="-0.32652"
                        z3="-0.40185"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.9844"
                        y3="0.11952"
                        z3="0.16569"/>
                  <atom elementType="C"
                        id="a8"
                        x3="10.11688"
                        y3="-0.30192"
                        z3="0.52548"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.75283"
                        y3="0.01524"
                        z3="-0.76369"/>
                  <atom elementType="C"
                        id="a10"
                        x3="11.44719"
                        y3="-0.54685"
                        z3="-0.22299"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.44617"
                        y3="0.27721"
                        z3="-0.01402"/>
                  <atom elementType="C"
                        id="a12"
                        x3="12.67603"
                        y3="-0.53271"
                        z3="0.71173"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.03303"
                        y3="0.25106"
                        z3="-0.54572"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.9721"
                        y3="0.02128"
                        z3="-1.52345"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.33082"
                        y3="0.62635"
                        z3="0.77821"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.70894"
                        y3="0.53647"
                        z3="0.13648"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.32489"
                        y3="0.16306"
                        z3="-1.18715"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.68932"
                        y3="0.76511"
                        z3="1.10281"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.12025"
                        y3="0.6645"
                        z3="0.56906"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.25645"
                        y3="0.46218"
                        z3="-0.46021"/>
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                        id="a21"
                        x3="-6.40899"
                        y3="-0.42291"
                        z3="-0.11643"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.45552"
                        y3="-1.19619"
                        z3="1.07679"/>
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                        id="a23"
                        x3="-7.47854"
                        y3="-0.5163"
                        z3="-1.05155"/>
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                        id="a24"
                        x3="-7.55221"
                        y3="-2.04853"
                        z3="1.32351"/>
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                        id="a25"
                        x3="-8.57253"
                        y3="-1.36468"
                        z3="-0.79936"/>
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                        id="a26"
                        x3="-8.61143"
                        y3="-2.13461"
                        z3="0.38986"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.59178"
                        y3="0.9095"
                        z3="0.84875"/>
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                        id="a28"
                        x3="7.43736"
                        y3="-0.83411"
                        z3="1.1507"/>
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                        id="a29"
                        x3="6.27204"
                        y3="-1.12333"
                        z3="-1.07786"/>
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                        id="a30"
                        x3="6.42826"
                        y3="0.61789"
                        z3="-1.39047"/>
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                        id="a31"
                        x3="9.00379"
                        y3="0.43865"
                        z3="-1.19678"/>
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                        id="a32"
                        x3="8.83249"
                        y3="-1.3072"
                        z3="-0.92019"/>
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                        id="a33"
                        x3="4.88789"
                        y3="-0.61338"
                        z3="0.9939"/>
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                        id="a34"
                        x3="5.01553"
                        y3="1.12377"
                        z3="0.63783"/>
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                        id="a35"
                        x3="9.99686"
                        y3="-1.07031"
                        z3="1.31791"/>
                  <atom elementType="H"
                        id="a36"
                        x3="10.1667"
                        y3="0.67673"
                        z3="1.04755"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.70747"
                        y3="-0.99378"
                        z3="-1.21635"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.84311"
                        y3="0.7382"
                        z3="-1.59667"/>
                  <atom elementType="H"
                        id="a39"
                        x3="11.56974"
                        y3="0.22557"
                        z3="-1.00965"/>
                  <atom elementType="H"
                        id="a40"
                        x3="11.39349"
                        y3="-1.52108"
                        z3="-0.75078"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.32055"
                        y3="-0.43244"
                        z3="0.82957"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.40889"
                        y3="1.3137"
                        z3="0.37937"/>
                  <atom elementType="H"
                        id="a43"
                        x3="12.59257"
                        y3="-1.31757"
                        z3="1.48718"/>
                  <atom elementType="H"
                        id="a44"
                        x3="12.7689"
                        y3="0.44065"
                        z3="1.22971"/>
                  <atom elementType="H"
                        id="a45"
                        x3="13.61361"
                        y3="-0.70842"
                        z3="0.15276"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.66155"
                        y3="-0.2603"
                        z3="-2.53378"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.42978"
                        y3="0.80813"
                        z3="1.54245"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.08887"
                        y3="0.00205"
                        z3="-1.9521"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.99443"
                        y3="1.05246"
                        z3="2.11488"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.64981"
                        y3="-1.11644"
                        z3="1.81144"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.42285"
                        y3="0.08645"
                        z3="-1.96439"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.58556"
                        y3="-2.64017"
                        z3="2.24464"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-9.39368"
                        y3="-1.43042"
                        z3="-1.52137"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-9.46279"
                        y3="-2.7961"
                        z3="0.58652"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
               </bondArray>
               <formula concise="C23H28O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</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/C23H28O3/c1-2-3-4-5-6-7-11-18-26-21-16-14-20(15-17-21)23(25)22(24)19-12-9-8-10-13-19/h8-10,12-17H,2-7,11,18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,4,5,7,26,24,25,9,22,23,17,18,14,15,11,21,16,13,20,19,3,2,1/E:(9,10)(12,13)(14,15)(16,17)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:54OO1O1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;;s14s16;s15s16;s2s16;s3s19;s20;s21;s21;s22;s23;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s18;s22;s23;s24;s25;s26;/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-7138.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=000271649-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">000271649</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000275 0.000064 0.066425 0.023288</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">-2.712861e-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">1940.6016307109</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">736</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">95</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">C23H28O3</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="-0.959775"
                                 y3="-0.955945"
                                 z3="-0.13307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.807457"
                                 y3="1.289686"
                                 z3="1.760582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.566702"
                                 y3="-1.862373"
                                 z3="0.747072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-7.168292"
                                 y3="0.363934"
                                 z3="0.063811">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.927975"
                                 y3="-0.490143"
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                           </atom>
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                              </property>
                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
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                                 y3="0.285829"
                                 z3="1.045603">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.629913"
                                 y3="-0.614296"
                                 z3="0.521828">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.796671"
                                 y3="0.009636"
                                 z3="-0.170491">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
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                                 y3="1.395863"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.870913"
                                 y3="-0.839355"
                                 z3="-0.560801">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.963386"
                                 y3="1.917546"
                                 z3="-1.18126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="8.97879"
                                 y3="-0.313891"
                                 z3="-1.25119">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="9.027154"
                                 y3="1.067455"
                                 z3="-1.564388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.22862"
                                 y3="0.497329"
                                 z3="1.164328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-7.044566"
                                 y3="1.380042"
                                 z3="-0.366073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.866678"
                                 y3="-0.616414"
                                 z3="-1.383341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.052452"
                                 y3="-1.508313"
                                 z3="0.141121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.625084"
                                 y3="-1.257518"
                                 z3="-0.006172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.424023"
                                 y3="-0.397889"
                                 z3="-1.547095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.498845"
                                 y3="1.149691"
                                 z3="-0.167599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.655831"
                                 y3="0.218307"
                                 z3="1.338604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-9.600066"
                                 y3="1.625518"
                                 z3="-0.57567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-9.799706"
                                 y3="0.771336"
                                 z3="0.968548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.304326"
                                 y3="-0.798263"
                                 z3="-1.263899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.469133"
                                 y3="-1.750621"
                                 z3="0.22896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-11.187515"
                                 y3="-1.00127"
                                 z3="-0.18732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-10.981422"
                                 y3="-0.158017"
                                 z3="-1.735011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.934547"
                                 y3="0.925896"
                                 z3="-0.008757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.052065"
                                 y3="-0.097081"
                                 z3="1.47421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-12.19159"
                                 y3="1.876844"
                                 z3="-0.795577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-12.397959"
                                 y3="1.03093"
                                 z3="0.763453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-13.218604"
                                 y3="0.417217"
                                 z3="-0.700661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.055608"
                                 y3="-2.299938"
                                 z3="-0.950935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.068372"
                                 y3="1.163327"
                                 z3="1.434591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.475914"
                                 y3="-1.850823"
                                 z3="-0.461598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.349178"
                                 y3="1.60996"
                                 z3="1.90377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.043198"
                                 y3="2.060559"
                                 z3="-0.172077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.807749"
                                 y3="-1.90364"
                                 z3="-0.309809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.003974"
                                 y3="2.985863"
                                 z3="-1.419365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="9.803454"
                                 y3="-0.97157"
                                 z3="-1.546654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="9.889351"
                                 y3="1.477194"
                                 z3="-2.102713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                        </bondArray>
                        <formula concise="C23H28O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H28O3/c1-2-3-4-5-6-7-11-18-26-21-16-14-20(15-17-21)23(25)22(24)19-12-9-8-10-13-19/h8-10,12-17H,2-7,11,18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,4,5,7,26,24,25,9,22,23,17,18,14,15,11,21,16,13,20,19,3,2,1/E:(9,10)(12,13)(14,15)(16,17)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:54OO1O1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;;s14s16;s15s16;s2s16;s3s19;s20;s21;s21;s22;s23;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s18;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8975701 0.0336719 0.0334572</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= 22578 NPrTT= 114156 LenC2= 14003 LenP2D= 42921.</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= 316 RedAO= T EigKep= 6.31D-04 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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= 267 268 268 268 268 MxSgAt= 54 MxSgA2= 54.</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">-1116.90700816788</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.08029533397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173287166092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.22129174221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140996408247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.58690811219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.634383630024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.10775209532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.520843983135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.16487057815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.942881517178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.37042093456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.205550356412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.42336077453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052939839973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.42945357752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006092802991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43006254265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000608965125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43015400993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091467285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43005285230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000101157631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43005183805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001014248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43005415814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002320087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43005752047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003362331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43005830744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000786967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43005835059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43005835259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43005835267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.43005835272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1117.43005835</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.111642837433e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.481827239767e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.312152713271e+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=      322546 IEndB=      322546 NGot=   939524096 MDV=   939318363</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939318363 LenY=   939218066</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=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=1111</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= 939523236 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= 510000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 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 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 9.11D+02 1.81D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 3.42D+02 3.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 8.46D-01 7.89D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">161 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 4.28D-04 1.99D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 9.55D-08 2.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 8.28D-12 1.94D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 2.25D-15 3.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 749 with 165 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 283.05 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">444.224 15.596 227.223 -23.674 10.065 177.698</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">656.858 60.089 502.773 -26.049 36.957 335.164</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">PT5617S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T17:10:24.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-18.80702 -18.76571 -18.76019 -9.99574 -9.99172 -9.98348 -9.96495 -9.92688 -9.92305 -9.92224 -9.92161 -9.92124 -9.92070 -9.91974 -9.91803 -9.91759 -9.91702 -9.91466 -9.90555 -9.90338 -9.89560 -9.89186 -9.88912 -9.88897 -9.88743 -9.88013 -0.98363 -0.96433 -0.94562 -0.79073 -0.78853 -0.74349 -0.72485 -0.70548 -0.70160 -0.69398 -0.68664 -0.68558 -0.65541 -0.62095 -0.61105 -0.57737 -0.57370 -0.55651 -0.55139 -0.53469 -0.53153 -0.51851 -0.51209 -0.50195 -0.48725 -0.46857 -0.45079 -0.44179 -0.42779 -0.42744 -0.41190 -0.40925 -0.40716 -0.40098 -0.39320 -0.38858 -0.38708 -0.38439 -0.38001 -0.37453 -0.37138 -0.36748 -0.36343 -0.35753 -0.34793 -0.34438 -0.34059 -0.33234 -0.32874 -0.32285 -0.31970 -0.31392 -0.31211 -0.31079 -0.30812 -0.29368 -0.29252 -0.28959 -0.28323 -0.28114 -0.28084 -0.27441 -0.26420 -0.24631 -0.24239 -0.23749 -0.23686 -0.20992 -0.19025</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.11870 -0.08728 -0.04889 -0.04701 -0.01968 0.00876 0.03910 0.07088 0.07648 0.08176 0.08750 0.09314 0.09508 0.09764 0.10458 0.10563 0.11908 0.12001 0.12436 0.12946 0.13018 0.13740 0.14293 0.14468 0.14944 0.15020 0.15243 0.15627 0.15704 0.16008 0.16138 0.16607 0.17090 0.17244 0.17694 0.17846 0.18673 0.18773 0.19115 0.19356 0.19945 0.20136 0.20484 0.20546 0.21327 0.22145 0.22692 0.22996 0.23434 0.23641 0.23920 0.24567 0.24874 0.25227 0.25690 0.26008 0.26670 0.26914 0.27229 0.27776 0.28024 0.28232 0.28824 0.29741 0.30011 0.30443 0.30767 0.31207 0.31373 0.31595 0.31910 0.32160 0.32763 0.33161 0.33411 0.34322 0.34659 0.35344 0.35408 0.35987 0.36142 0.36378 0.36749 0.37137 0.37531 0.37897 0.38432 0.38902 0.39504 0.39791 0.40485 0.40875 0.41187 0.41228 0.41470 0.42325 0.42498 0.42622 0.44034 0.44556 0.44756 0.45566 0.46420 0.46833 0.47803 0.48564 0.48999 0.49273 0.49744 0.50185 0.50680 0.51560 0.52195 0.53008 0.53890 0.54643 0.56581 0.57045 0.59151 0.59906 0.60775 0.61193 0.61655 0.62665 0.63687 0.65178 0.65643 0.66132 0.68973 0.71082 0.71505 0.74184 0.74660 0.78730 0.80483 0.82119 0.82836 0.83620 0.85374 0.86053 0.86533 0.88048 0.88749 0.89778 0.90372 0.91121 0.92035 0.92472 0.94033 0.95623 0.96670 0.96901 0.97015 0.97186 0.97580 0.98528 1.00778 1.01050 1.01795 1.02906 1.03856 1.04225 1.05619 1.07398 1.07499 1.08263 1.09265 1.10929 1.11215 1.11659 1.12705 1.13942 1.15608 1.16086 1.16546 1.16782 1.17736 1.18018 1.18974 1.19920 1.21732 1.25767 1.26923 1.27287 1.30469 1.32063 1.35075 1.36707 1.43921 1.47804 1.48048 1.53891 1.67257 1.72616 1.79170 22.24981 22.38727 22.47401 22.49905 22.52351 22.52499 22.54397 22.55953 22.56414 22.58127 22.59218 22.59815 22.62864 22.65361 22.66692 22.66885 22.67400 22.67842 22.67991 22.68684 22.72009 22.76214 22.77150 41.53706 41.55063 41.56360</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">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 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.251353 -0.222150 -0.213420 -0.380970 -0.379739 -0.372306 -0.375759 -0.353456 -0.407037 -0.356484 -0.322000 -0.695869 0.356912 -0.387685 -0.350703 0.324805 -0.300375 -0.363108 -0.002645 -0.002941 0.319036 -0.324585 -0.355077 -0.237253 -0.228864 -0.224816 0.193405 0.191980 0.195767 0.197999 0.191343 0.190097 0.192782 0.194126 0.187801 0.188492 0.217707 0.219268 0.195497 0.195021 0.213470 0.215059 0.209709 0.209860 0.216099 0.256552 0.255166 0.266755 0.273890 0.264750 0.275297 0.232655 0.233756 0.233538</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">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 C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.251353 -0.222150 -0.213420 0.004415 0.014027 0.009134 0.011148 0.022836 0.029938 0.034034 0.106529 -0.060201 0.356912 -0.131132 -0.095537 0.324805 -0.033620 -0.089218 -0.002645 -0.002941 0.319036 -0.059834 -0.079780 -0.004598 0.004893 0.008721</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">-1.41679668e+00 6.72483357e-01 -1.00533364e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.44224096e+02 1.55959591e+01 2.27223056e+02 -2.36736966e+01 1.00651748e+01 1.77698089e+02</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.451201</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.388088</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1116.978857</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1116.951845</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1117.041971</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">191.673</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">111.196</scalar>
                     </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">8.378</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.520</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.897</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</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">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.084</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.960</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.798</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.331</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.938</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.212</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.930</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.029</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.916</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.836</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.908</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.735</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.902</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.666</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.894</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.576</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.888</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.517</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.859</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.265</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.801</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.909</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.797</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.670</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.709</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.527</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.702</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.723</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.585</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.737</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.547</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.107</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.764</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.475</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.454</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.935</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.777</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.441</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.914</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.793</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.854</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.811</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.356</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.790</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.821</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.198</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.602</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">38</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.426</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.436056</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.122152</scalar>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6011 1.7093 -2.5553</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7349</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.4531 -156.4399 -159.8086</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.2412 -23.7882 -0.6216</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.7808 -5.2061 -8.5747 5.2412 -23.7882 -0.6216</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">179.5074 11.4638 2.5244 -0.4019 23.1480 -171.2198 -40.2676 -2.2223 -17.8529 -9.9207</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-37720.8557 -1012.7639 -815.9909 377.6330 -1389.9071 98.0136 0.3587 25.1152 0.4467 -6854.6085 -6937.3352 -308.3775 -187.8710 -106.0674 -12.6573</array>
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                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H28O3/c1-2-3-4-5-6-7-11-18-26-21-16-14-20(15-17-21)23(25)22(24)19-12-9-8-10-13-19/h8-10,12-17H,2-7,11,18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,4,5,7,26,24,25,9,22,23,17,18,14,15,11,21,16,13,20,19,3,2,1/E:(9,10)(12,13)(14,15)(16,17)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:54OO1O1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;;s14s16;s15s16;s2s16;s3s19;s20;s21;s21;s22;s23;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s18;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
