<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000242437</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jan-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.68747"
                        y3="-1.5971"
                        z3="-1.48161"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.57858"
                        y3="-1.23189"
                        z3="-1.32151"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.53588"
                        y3="0.32417"
                        z3="0.94394"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.14529"
                        y3="-1.19488"
                        z3="0.22228"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.95429"
                        y3="4.23541"
                        z3="-0.74326"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.69628"
                        y3="2.36576"
                        z3="-0.39064"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.51823"
                        y3="1.91087"
                        z3="0.76114"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.76513"
                        y3="2.11927"
                        z3="2.0966"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.02193"
                        y3="0.90779"
                        z3="2.60933"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.95216"
                        y3="0.46986"
                        z3="0.53343"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.95333"
                        y3="0.36116"
                        z3="1.56409"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.02862"
                        y3="-0.59211"
                        z3="0.37656"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.42655"
                        y3="-0.37089"
                        z3="0.48095"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.31947"
                        y3="-0.90346"
                        z3="-0.48569"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.32146"
                        y3="0.21481"
                        z3="0.46969"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.32802"
                        y3="0.60444"
                        z3="1.66223"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.50839"
                        y3="-1.89063"
                        z3="0.14475"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.7114"
                        y3="-0.69697"
                        z3="-0.37053"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.19892"
                        y3="0.08756"
                        z3="0.69709"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.77027"
                        y3="-1.10168"
                        z3="0.24834"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.87652"
                        y3="-2.16444"
                        z3="0.08068"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.01792"
                        y3="3.53209"
                        z3="-1.08815"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.12491"
                        y3="3.83953"
                        z3="-2.25912"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.45024"
                        y3="-2.02088"
                        z3="-2.64241"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.31717"
                        y3="-2.3828"
                        z3="-0.81279"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.33205"
                        y3="0.78584"
                        z3="-0.18154"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.72894"
                        y3="-2.49715"
                        z3="-0.01918"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.43519"
                        y3="2.57736"
                        z3="0.79077"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.08329"
                        y3="2.98909"
                        z3="1.9928"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.50355"
                        y3="2.41395"
                        z3="2.86993"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.57764"
                        y3="1.19402"
                        z3="3.52571"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.6831"
                        y3="0.10927"
                        z3="2.93294"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.07458"
                        y3="1.76606"
                        z3="-0.67034"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.05781"
                        y3="1.0107"
                        z3="0.57677"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.73891"
                        y3="1.19266"
                        z3="2.48059"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.7936"
                        y3="-2.70488"
                        z3="0.00335"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.21896"
                        y3="-3.17692"
                        z3="-0.09781"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.43798"
                        y3="4.78766"
                        z3="-2.72595"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.18024"
                        y3="3.0646"
                        z3="-3.03465"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.92597"
                        y3="3.95339"
                        z3="-1.96637"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.06209"
                        y3="-1.19978"
                        z3="-3.03054"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.0741"
                        y3="-2.8769"
                        z3="-2.3732"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.65049"
                        y3="-2.29927"
                        z3="-3.33899"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.62361"
                        y3="-3.18618"
                        z3="-0.5533"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.9470"
                        y3="-2.65092"
                        z3="-1.66607"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.91692"
                        y3="-2.08799"
                        z3="0.05506"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.07333"
                        y3="1.82978"
                        z3="-0.38008"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.35219"
                        y3="0.69361"
                        z3="0.20683"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.17792"
                        y3="0.16331"
                        z3="-1.0704"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.80269"
                        y3="-2.26939"
                        z3="0.00737"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.43238"
                        y3="-2.87043"
                        z3="-1.00344"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.45548"
                        y3="-3.1907"
                        z3="0.78083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
               </bondArray>
               <formula concise="C21H25NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.22839999999974</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/C21H25NO5/c1-12(23)22-17-9-6-13-10-18(25-3)20(26-4)21(27-5)19(13)15-8-7-14(24-2)11-16(15)17/h7-8,10-11,17,22H,6,9H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,27,26,25,24,9,21,17,8,16,15,22,11,20,12,10,7,19,13,18,14,6,5,4,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:52OOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s9;s10;s11s12;s1s13;s10;s11;s12;s2s14;s3s16s18;s4s15;s17s20;s5s6;s22;s1;s2;s3;s4;s7;s8;s8;s9;s9;s6;s15;s16;s17;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/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-23126.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=000242437.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">000242437</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">14 24 18 25 19 26 20 27 22 7 22 33 8 10 28 9 29 30 11 31 32 12 15 13 16 13 17 14 18 20 34 19 35 21 36 19 21 37 23 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.3684 1.4522 1.3937 1.4591 1.38 1.4539 1.3784 1.4474 1.2208 1.4863 1.3965 1.0159 1.5473 1.5221 1.134 1.533 1.1101 1.1091 1.5029 1.1093 1.1133 1.4161 1.3943 1.4095 1.3995 1.4756 1.4036 1.4196 1.4119 1.4084 1.0895 1.399 1.0884 1.3967 1.0927 1.4117 1.3987 1.0836 1.5044 1.1022 1.0977 1.0968 1.0951 1.0929 1.0965 1.0926 1.0939 1.0953 1.0937 1.0955 1.0961 1.098 1.0936 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">14 18 19 20 7 7 22 6 6 6 8 8 10 7 7 7 9 9 29 8 8 8 11 11 31 7 7 12 9 9 13 10 10 13 11 11 12 1 1 13 10 10 20 11 11 19 12 12 21 2 2 14 3 3 16 4 4 15 17 17 20 5 5 6 22 22 22 38 38 39 1 1 1 41 41 42 2 2 2 44 44 45 3 3 3 47 47 48 4 4 4 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">24 25 26 27 22 33 33 8 10 28 10 28 28 9 29 30 29 30 30 11 31 32 31 32 32 12 15 15 13 16 16 13 17 17 12 14 14 13 18 18 20 34 34 19 35 35 21 36 36 14 19 19 16 18 18 15 21 21 20 37 37 6 23 23 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">119.1505 112.3214 116.5206 117.7906 121.0159 116.8915 122.0222 111.0051 109.359 106.7107 113.2916 106.9696 109.2583 115.6026 108.8924 108.2726 109.5819 108.5771 105.4238 111.9003 109.244 109.8115 110.9719 109.4955 105.2007 122.7271 117.3873 119.8833 119.4546 119.7843 120.7504 121.5258 119.2854 119.1747 120.0534 118.8832 121.0557 113.2805 126.0753 120.644 119.4146 121.7084 118.874 119.9263 121.1658 118.9079 121.5846 119.155 119.2587 120.1079 120.9589 118.909 114.6051 124.4112 120.8019 112.585 125.7167 121.6983 118.1289 120.0178 121.853 121.111 123.8805 115.0063 109.6851 112.069 112.47 107.0803 107.2106 108.068 110.9757 109.3599 101.4662 110.8332 111.884 111.9603 109.9666 102.2879 109.9441 111.7471 110.9347 111.6375 108.3058 102.0514 111.7406 111.4084 111.2021 111.7549 101.7519 110.3585 110.35 110.9629 111.0038 111.9708</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">24 24 14 14 14 25 25 18 18 18 26 26 19 19 19 27 27 20 20 20 22 22 22 33 33 33 7 7 33 33 6 6 6 10 10 10 28 28 28 6 6 8 8 28 28 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 7 7 15 15 7 7 12 12 9 9 16 16 9 9 13 13 10 10 17 17 10 10 13 13 11 11 12 12 1 1 13 13 10 10 34 34 11 11 35 35 12 12 36 36 2 2 14 14 4 4 15 15 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">14 14 24 24 24 18 18 25 25 25 19 19 26 26 26 20 20 27 27 27 7 7 7 7 7 7 22 22 22 22 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">13 18 41 42 43 14 19 44 45 46 16 18 47 48 49 15 21 50 51 52 8 10 28 8 10 28 5 23 5 23 9 29 30 9 29 30 9 29 30 12 15 12 15 12 15 11 31 32 11 31 32 11 31 32 13 16 13 16 13 16 13 17 13 17 20 34 20 34 12 14 12 14 19 35 19 35 11 14 11 14 21 36 21 36 1 18 1 18 2 19 2 19 4 21 4 21 3 18 3 18 20 37 20 37 3 16 3 16 17 37 17 37 38 39 40 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-170.6659 9.2025 47.1528 -75.4236 166.1702 106.0767 -75.7319 -62.2751 178.8706 60.153 134.6505 -50.234 -73.713 168.6567 49.1091 -179.0544 1.0115 179.5839 61.7463 -62.5352 107.9066 -126.3718 -8.3057 -75.0844 50.6372 168.7033 -2.5928 177.9331 -179.4463 1.0796 94.239 -29.5953 -143.739 -29.2572 -153.0915 92.7648 -149.7084 86.4572 -27.6864 -60.0535 119.3948 64.3416 -116.2101 -176.5147 2.9336 -52.5496 -175.8424 69.2629 70.9233 -52.3695 -167.2642 -174.4088 62.2984 -52.5964 74.0599 -104.7564 -163.6289 17.5547 -47.9338 133.2498 -2.576 178.805 177.9889 -0.63 -179.429 -0.0605 0.0358 179.4043 -0.1972 178.8093 178.6075 -2.386 -179.463 0.5437 1.7362 -178.257 -48.0987 132.9168 130.5217 -48.4628 0.7742 -178.7406 -177.8775 2.6077 -179.7133 0.4104 -0.7171 179.4066 0.5356 -177.6927 -179.605 2.1667 -179.4909 0.4462 1.1226 -178.9403 176.2389 0.9299 -3.7677 -179.0766 -0.3045 179.8871 179.2098 -0.5986 4.1046 178.9336 -177.6827 -2.8536 179.6154 -0.5799 -0.3131 179.4916 -1.0484 117.7448 -120.2601 178.4093 -62.7975 59.1976</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">276</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 115123 LenC2= 19353 LenP2D= 59368.</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= 320 RedAO= T EigKep= 2.08D-04 NBF= 320</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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 31 out of a maximum of 276</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="150">0.00047 0.00319 0.00365 0.00474 0.00570 0.00624 0.00742 0.00903 0.01042 0.01065 0.01150 0.01317 0.01468 0.01596 0.01647 0.01789 0.01812 0.01893 0.01975 0.02000 0.02049 0.02064 0.02076 0.02080 0.02101 0.02106 0.02119 0.02135 0.02187 0.02407 0.02620 0.03321 0.03454 0.03822 0.04451 0.04647 0.05333 0.05563 0.06237 0.06809 0.06907 0.07385 0.08380 0.08614 0.09597 0.09924 0.10080 0.10101 0.10168 0.10602 0.10641 0.10696 0.11070 0.12138 0.15026 0.15353 0.15765 0.15860 0.15877 0.15972 0.15998 0.16000 0.16001 0.16003 0.16005 0.16010 0.16014 0.16052 0.16070 0.16116 0.16180 0.16280 0.16377 0.16565 0.17031 0.17094 0.20346 0.20954 0.21615 0.22225 0.22535 0.23455 0.23690 0.24001 0.24700 0.24804 0.24954 0.24978 0.25030 0.25206 0.25472 0.25594 0.26872 0.27368 0.27601 0.28044 0.29719 0.30451 0.30726 0.31196 0.31616 0.32245 0.32590 0.32673 0.32715 0.33408 0.33736 0.33909 0.33942 0.33970 0.34086 0.34119 0.34150 0.34193 0.34220 0.34366 0.34378 0.34401 0.34437 0.34457 0.34528 0.34758 0.34845 0.34920 0.35006 0.35567 0.36431 0.37909 0.38537 0.39000 0.39508 0.40020 0.41165 0.41391 0.42358 0.43901 0.44259 0.44548 0.44755 0.45088 0.45731 0.45767 0.45833 0.46779 0.48416 0.48747 0.49601 0.53457 0.64893 0.86845</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.53131162D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00173380 0.00000237 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000122 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="266">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000053 0.000010 0.009591 0.001734</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.595256e-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">14 24 18 25 19 26 20 27 22 7 22 33 8 10 28 9 29 30 11 31 32 12 15 13 16 13 17 14 18 20 34 19 35 21 36 19 21 37 23 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.4165 1.4809 1.4173 1.4843 1.4053 1.4803 1.403 1.4646 1.2704 1.4812 1.3859 1.0212 1.5608 1.5341 1.1045 1.5548 1.1065 1.1071 1.5205 1.1052 1.1071 1.4348 1.4077 1.434 1.411 1.4955 1.4169 1.4246 1.4235 1.4162 1.0949 1.4142 1.0948 1.411 1.0932 1.4209 1.4154 1.0939 1.528 1.1037 1.1039 1.1043 1.1068 1.105 1.1006 1.1041 1.1009 1.1058 1.1074 1.1005 1.102 1.0998 1.1075 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">14 18 19 20 7 7 22 6 6 6 8 8 10 7 7 7 9 9 29 8 8 8 11 11 31 7 7 12 9 9 13 10 10 13 11 11 12 1 1 13 10 10 20 11 11 19 12 12 21 2 2 14 3 3 16 4 4 15 17 17 20 5 5 6 22 22 22 38 38 39 1 1 1 41 41 42 2 2 2 44 44 45 3 3 3 47 47 48 4 4 4 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">24 25 26 27 22 33 33 8 10 28 10 28 28 9 29 30 29 30 30 11 31 32 31 32 32 12 15 15 13 16 16 13 17 17 12 14 14 13 18 18 20 34 34 19 35 35 21 36 36 14 19 19 16 18 18 15 21 21 20 37 37 6 23 23 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">114.2621 113.6273 117.3389 117.4849 122.1402 118.0515 119.7914 111.671 111.7195 103.7152 112.6323 108.0257 108.5757 114.5616 107.6346 108.6011 110.5476 108.1075 107.1294 114.1211 108.7608 108.1036 109.9306 108.6208 107.0562 121.8856 118.34 119.7644 119.4896 120.3992 120.1106 121.2761 118.2061 120.5083 120.4176 117.7893 121.7915 119.672 118.4157 121.8546 121.0804 120.5661 118.344 121.7408 120.5116 117.7333 122.1345 118.7377 119.1278 120.4359 120.0896 119.4702 117.0627 123.7522 118.9701 115.3462 124.851 119.8016 119.0059 119.536 121.458 122.7941 121.942 115.2637 109.0335 108.9281 113.5826 107.1674 108.9295 109.0039 110.0276 110.4209 105.5437 110.6466 109.7124 110.3701 110.1363 105.5213 110.0367 110.4493 110.4763 110.1125 109.9345 104.9777 110.9306 109.7578 110.1781 110.9459 105.1227 111.3281 111.3541 109.7018 109.6978 109.5454</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="117">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">24 24 14 14 14 25 25 18 18 18 26 26 19 19 19 27 27 20 20 20 22 22 22 33 33 33 7 7 33 33 6 6 6 10 10 10 28 28 28 6 6 8 8 28 28 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 7 7 15 15 7 7 12 12 9 9 16 16 9 9 13 13 10 10 17 17 10 10 13 13 11 11 12 12 1 1 13 13 10 10 34 34 11 11 35 35 12 12 36 36 2 2 14 14 4 4 15 15 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">14 14 24 24 24 18 18 25 25 25 19 19 26 26 26 20 20 27 27 27 7 7 7 7 7 7 22 22 22 22 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">13 18 41 42 43 14 19 44 45 46 16 18 47 48 49 15 21 50 51 52 8 10 28 8 10 28 5 23 5 23 9 29 30 9 29 30 9 29 30 12 15 12 15 12 15 11 31 32 11 31 32 11 31 32 13 16 13 16 13 16 13 17 13 17 20 34 20 34 12 14 12 14 19 35 19 35 11 14 11 14 21 36 21 36 1 18 1 18 2 19 2 19 4 21 4 21 3 18 3 18 20 37 20 37 3 16 3 16 17 37 17 37 38 39 40 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-109.6808 73.0299 63.373 -59.0508 -178.3311 72.2499 -108.5062 -60.4913 -179.7033 61.5358 131.4918 -53.902 -64.8242 177.1893 57.2868 -178.8259 0.7821 179.3045 60.5922 -61.9744 119.3353 -113.5068 3.2486 -62.1623 64.9956 -178.249 -1.2333 178.9122 -179.7103 0.4352 88.9028 -34.4788 -150.1417 -37.7597 -161.1413 83.1958 -157.6686 78.9497 -36.7131 -57.6681 121.1772 68.9685 -112.1862 -171.4409 7.4044 -45.4356 -168.5655 75.5254 76.3689 -46.761 -162.6701 -166.6626 70.2075 -45.7016 72.6226 -107.6438 -164.8845 14.8491 -48.0506 131.683 -2.8757 178.2467 178.2951 -0.5825 -179.0422 -0.1782 -0.1717 178.6923 -1.9278 177.6213 178.3378 -2.1131 -178.1291 0.4657 1.6029 -179.8023 -46.6852 133.7842 132.1668 -47.3639 0.9243 -179.1138 -177.9623 1.9996 -176.7937 0.3994 2.7488 179.9419 -1.6602 179.0913 -178.8872 1.8642 -179.7537 0.617 1.3577 -178.2716 175.5679 0.6933 -3.0643 -177.939 -0.4925 179.4853 179.5457 -0.4765 3.8481 178.3577 -176.9007 -2.3912 -179.8795 0.1431 -0.2878 179.7349 -57.7175 58.9227 -179.3879 122.1383 -121.2214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.687466"
                                 y3="-1.597095"
                                 z3="-1.481609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.578584"
                                 y3="-1.231893"
                                 z3="-1.32151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.535879"
                                 y3="0.324165"
                                 z3="0.943938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.145288"
                                 y3="-1.194876"
                                 z3="0.22228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.954285"
                                 y3="4.23541"
                                 z3="-0.743259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.696275"
                                 y3="2.36576"
                                 z3="-0.390638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.518231"
                                 y3="1.910866"
                                 z3="0.761142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.765132"
                                 y3="2.119273"
                                 z3="2.096604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.021925"
                                 y3="0.90779"
                                 z3="2.609334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.95216"
                                 y3="0.469862"
                                 z3="0.533432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.953327"
                                 y3="0.361157"
                                 z3="1.56409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.028616"
                                 y3="-0.592112"
                                 z3="0.376558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.426546"
                                 y3="-0.370887"
                                 z3="0.480947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.319473"
                                 y3="-0.903457"
                                 z3="-0.485687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.321456"
                                 y3="0.214812"
                                 z3="0.469692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.328017"
                                 y3="0.604441"
                                 z3="1.662231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.508389"
                                 y3="-1.890626"
                                 z3="0.144746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.711396"
                                 y3="-0.696973"
                                 z3="-0.370528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.19892"
                                 y3="0.087555"
                                 z3="0.69709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.770272"
                                 y3="-1.101681"
                                 z3="0.248337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.876516"
                                 y3="-2.164436"
                                 z3="0.080683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.017923"
                                 y3="3.532093"
                                 z3="-1.088147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.124907"
                                 y3="3.839527"
                                 z3="-2.259124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.450236"
                                 y3="-2.020878"
                                 z3="-2.642413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.31717"
                                 y3="-2.382803"
                                 z3="-0.812792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.332051"
                                 y3="0.785844"
                                 z3="-0.181541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.728941"
                                 y3="-2.497152"
                                 z3="-0.019184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.43519"
                                 y3="2.577362"
                                 z3="0.790765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.083286"
                                 y3="2.98909"
                                 z3="1.992796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.503551"
                                 y3="2.413954"
                                 z3="2.869934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.577644"
                                 y3="1.194021"
                                 z3="3.525713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.683095"
                                 y3="0.109266"
                                 z3="2.932944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.074584"
                                 y3="1.766062"
                                 z3="-0.670339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.057807"
                                 y3="1.0107"
                                 z3="0.576772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.738907"
                                 y3="1.19266"
                                 z3="2.480594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.793597"
                                 y3="-2.70488"
                                 z3="0.003353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.218963"
                                 y3="-3.176919"
                                 z3="-0.09781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.437977"
                                 y3="4.787657"
                                 z3="-2.725952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.180235"
                                 y3="3.064599"
                                 z3="-3.03465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.925974"
                                 y3="3.953392"
                                 z3="-1.966366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.06209"
                                 y3="-1.199782"
                                 z3="-3.030538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.074098"
                                 y3="-2.876897"
                                 z3="-2.373203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.650485"
                                 y3="-2.29927"
                                 z3="-3.338989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.623612"
                                 y3="-3.18618"
                                 z3="-0.553301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.946998"
                                 y3="-2.650923"
                                 z3="-1.666065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.916918"
                                 y3="-2.087985"
                                 z3="0.055057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.073331"
                                 y3="1.829782"
                                 z3="-0.380077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.352192"
                                 y3="0.693613"
                                 z3="0.206826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.177916"
                                 y3="0.163305"
                                 z3="-1.070399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.802695"
                                 y3="-2.269385"
                                 z3="0.007372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.432375"
                                 y3="-2.87043"
                                 z3="-1.003444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.455479"
                                 y3="-3.190699"
                                 z3="0.780833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                        </bondArray>
                        <formula concise="C21H25NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.22839999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25NO5/c1-12(23)22-17-9-6-13-10-18(25-3)20(26-4)21(27-5)19(13)15-8-7-14(24-2)11-16(15)17/h7-8,10-11,17,22H,6,9H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,27,26,25,24,9,21,17,8,16,15,22,11,20,12,10,7,19,13,18,14,6,5,4,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:52OOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s9;s10;s11s12;s1s13;s10;s11;s12;s2s14;s3s16s18;s4s15;s17s20;s5s6;s22;s1;s2;s3;s4;s7;s8;s8;s9;s9;s6;s15;s16;s17;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2583898 0.1347998 0.1103750</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-13.99807 -9.98213 -9.96662 -9.95939 -9.95819 -9.95316 -9.95114 -9.94411 -9.94251 -9.93773 -9.92956 -9.90780 -9.90419 -9.90383 -9.89927 -9.89546 -9.89505 -9.89123 -9.89095 -9.88813 -9.88769 -9.88603 -0.99641 -0.98105 -0.97518 -0.96608 -0.95207 -0.82901 -0.79354 -0.77284 -0.72840 -0.71177 -0.69798 -0.68157 -0.67401 -0.66358 -0.65512 -0.63970 -0.62668 -0.61011 -0.59691 -0.56247 -0.55656 -0.53839 -0.51888 -0.51419 -0.50667 -0.47942 -0.47617 -0.47155 -0.45840 -0.44147 -0.43533 -0.43231 -0.42905 -0.42324 -0.42003 -0.41750 -0.40927 -0.40543 -0.40088 -0.39573 -0.39250 -0.38498 -0.38066 -0.37532 -0.37281 -0.36409 -0.36288 -0.35835 -0.34614 -0.33664 -0.33138 -0.33030 -0.32672 -0.31952 -0.31382 -0.30909 -0.30710 -0.30073 -0.29354 -0.28967 -0.28121 -0.27698 -0.27132 -0.26806 -0.24572 -0.22430 -0.21974 -0.20428 -0.19777 -0.19243 -0.18853 -0.17192</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.04358 -0.02781 -0.02606 -0.00333 0.00546 0.02161 0.05390 0.05547 0.06038 0.07647 0.07862 0.09436 0.09495 0.09775 0.10701 0.11132 0.11257 0.11649 0.12233 0.12463 0.13230 0.13430 0.13578 0.14508 0.14954 0.15444 0.15867 0.16064 0.16365 0.16691 0.17245 0.17580 0.17624 0.17885 0.17947 0.18248 0.18427 0.19206 0.19512 0.19847 0.20310 0.20727 0.20853 0.21171 0.21734 0.21822 0.22276 0.22866 0.23218 0.23482 0.24654 0.25344 0.25863 0.26187 0.26463 0.26728 0.27508 0.27811 0.28465 0.29090 0.29131 0.29615 0.30288 0.30639 0.31031 0.31168 0.31748 0.32040 0.32650 0.32945 0.33196 0.34452 0.34717 0.35441 0.37110 0.37727 0.38267 0.38445 0.38547 0.39142 0.39387 0.40251 0.40715 0.40999 0.41451 0.41718 0.42661 0.42969 0.43752 0.44098 0.44682 0.45060 0.45732 0.46483 0.47405 0.48742 0.48861 0.49319 0.49981 0.50171 0.51147 0.51954 0.53180 0.55031 0.56259 0.56985 0.57367 0.57829 0.59189 0.60386 0.60902 0.61856 0.62301 0.63449 0.64483 0.65021 0.65387 0.66705 0.67092 0.68097 0.70479 0.71028 0.72094 0.74239 0.74547 0.76225 0.77835 0.79416 0.80185 0.80857 0.81357 0.82698 0.83772 0.84774 0.85435 0.86511 0.87705 0.88170 0.89150 0.89418 0.90719 0.91183 0.92523 0.92860 0.95474 0.96072 0.98401 0.98564 0.99884 1.00865 1.01789 1.02944 1.03899 1.05355 1.05901 1.06568 1.07161 1.07301 1.08008 1.08644 1.10004 1.10471 1.11161 1.11604 1.12231 1.12636 1.13272 1.13601 1.14928 1.15491 1.16204 1.17759 1.18457 1.20026 1.20923 1.23931 1.25339 1.25882 1.26938 1.28215 1.29879 1.31048 1.32243 1.37469 1.38816 1.40944 1.47228 1.49814 1.55591 1.68779 1.72575 1.79637 1.81318 1.84300 22.29740 22.42850 22.45551 22.52022 22.52406 22.53380 22.54119 22.55959 22.59860 22.61928 22.62696 22.63575 22.64697 22.67143 22.71956 22.72568 22.73078 22.75236 22.76455 22.83373 22.84704 31.51758 41.54277 41.56784 41.57457 41.57719 41.59461</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="320">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</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">28  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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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>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.8921 -5.5779 -1.7752</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0294</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-144.2247 -159.8933 -153.2671</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.4534 9.4306 6.1155</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.2370 -7.4316 -0.8054 -17.4534 9.4306 6.1155</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.6263 -185.6834 -19.8315 -45.8441 -124.1697 -35.3703 2.8202 -5.8254 -11.4391 6.6079</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7292.1413 -4080.6187 -1648.5384 -326.2893 -61.0827 -308.0014 -54.2795 -185.9204 -63.3597 -1799.2339 -1723.4709 -847.5470 46.5618 10.9165 25.3328</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="-1.008563"
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                                 z3="-1.331423">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-3.766255"
                                 y3="-1.317946"
                                 z3="-1.09394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a3"
                                 x3="-4.687565"
                                 y3="0.407648"
                                 z3="1.065776">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="5.145612"
                                 y3="-1.30812"
                                 z3="0.208568">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
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                                 y3="3.875895"
                                 z3="-1.298593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="2.329482"
                                 z3="-0.412236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="0.690498">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              </property>
                           </atom>
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                                 y3="-0.630404"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.454712"
                                 y3="-0.951407"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="0.160402"
                                 z3="0.444085">
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                                 x3="1.44497"
                                 y3="-1.947881"
                                 z3="0.270003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a18"
                                 x3="-2.852464"
                                 y3="-0.711166"
                                 z3="-0.196458">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.326167"
                                 y3="0.156407"
                                 z3="0.824237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.751527"
                                 y3="-1.166307"
                                 z3="0.278057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.82458"
                                 y3="-2.232027"
                                 z3="0.186809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.959791"
                                 y3="3.285447"
                                 z3="-1.340544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.07221"
                                 y3="3.587915"
                                 z3="-2.425987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.091017"
                                 y3="-1.281281"
                                 z3="-2.702225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.940139"
                                 y3="-2.775139"
                                 z3="-0.871154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.507044"
                                 y3="0.868886"
                                 z3="-0.077486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.678694"
                                 y3="-2.657786"
                                 z3="0.010624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.358649"
                                 y3="2.549529"
                                 z3="0.574615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.256581"
                                 y3="3.130618"
                                 z3="2.003529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.656303"
                                 y3="2.382689"
                                 z3="2.81163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.604678"
                                 y3="1.424706"
                                 z3="3.524974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="0.620068"
                                 y3="0.2414"
                                 z3="3.010435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.334606"
                                 y3="1.880165"
                                 z3="-0.492242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.021122"
                                 y3="0.969632"
                                 z3="0.483049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.787917"
                                 y3="1.359342"
                                 z3="2.528023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.727022"
                                 y3="-2.768576"
                                 z3="0.192255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.155086"
                                 y3="-3.266302"
                                 z3="0.054113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.318913"
                                 y3="4.663289"
                                 z3="-2.398432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.375829"
                                 y3="3.381617"
                                 z3="-3.413506">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.003975"
                                 y3="3.003899"
                                 z3="-2.324763">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.422982"
                                 y3="-0.40397"
                                 z3="-2.797252">
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                              </property>
                           </atom>
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                                 id="a42"
                                 x3="-2.133261"
                                 y3="-1.005453"
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                           </atom>
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                                 id="a43"
                                 x3="-0.743293"
                                 y3="-2.086442"
                                 z3="-3.367231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a44"
                                 x3="-2.976049"
                                 y3="-3.297308"
                                 z3="-1.001558">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.66267"
                                 y3="-3.105523"
                                 z3="-1.633247">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.345189"
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                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.156591"
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                                 id="a48"
                                 x3="-6.529869"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                           <atom elementType="H"
                                 id="a50"
                                 x3="6.770759"
                                 y3="-2.532501"
                                 z3="-0.02555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.321441"
                                 y3="-3.096352"
                                 z3="-0.941551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.407211"
                                 y3="-3.325953"
                                 z3="0.851249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                        </bondArray>
                        <formula concise="C21H25NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.22839999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25NO5/c1-12(23)22-17-9-6-13-10-18(25-3)20(26-4)21(27-5)19(13)15-8-7-14(24-2)11-16(15)17/h7-8,10-11,17,22H,6,9H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,27,26,25,24,9,21,17,8,16,15,22,11,20,12,10,7,19,13,18,14,6,5,4,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:52OOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s9;s10;s11s12;s1s13;s10;s11;s12;s2s14;s3s16s18;s4s15;s17s20;s5s6;s22;s1;s2;s3;s4;s7;s8;s8;s9;s9;s6;s15;s16;s17;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2580021 0.1321115 0.1109885</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= 304 305 305 306 306 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 115123 LenC2= 19331 LenP2D= 59329.</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= 320 RedAO= T EigKep= 2.21D-04 NBF= 320</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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= 304 305 305 305 305 MxSgAt= 52 MxSgA2= 52.</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">-1244.01433317749</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.05147766058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037144483091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.31542803095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263950370377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.36375249642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048324465462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.44303730002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079284803599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.44941063664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006373336629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.45055492311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001144286462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.45074828260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193359491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.45076977716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021494559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.45110021283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000330435677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.45110874132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008528481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.45110436556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004375755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.45110987564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005510083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.45111002556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.45111003184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.45111003238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.45111003246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.45111003249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1244.45111003</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.239856614137e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.100898090597e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.019139213532e+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=      329694 IEndB=      329694 NGot=   939524096 MDV=   939313763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939313763 LenY=   939210922</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">-1.53125555e+00 -2.19450524e+00 -6.98426005e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">8 8 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002353994 -0.005189932 -0.008095813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007538747 0.001541217 -0.007398719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009345603 -0.007649013 0.005096301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010639639 0.003093556 0.000193648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053255838 0.043581401 0.015827112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007659916 0.005750828 0.000392496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003854301 0.008919983 -0.005149811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004670395 0.012212330 0.012321140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002787279 -0.005817532 0.011230565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005872124 0.010989187 0.004577745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001634153 0.002445465 0.008165476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006043260 -0.004199335 -0.000764018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002757656 0.002534473 0.002085426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004580157 0.008458089 0.013862598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003577912 -0.004576010 -0.000409896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003328158 -0.001020244 -0.000215353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002925971 -0.006272546 -0.000632174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008568254 0.008091616 0.003422204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009266892 0.003459632 0.009785695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005011538 0.012063098 0.002134521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000736447 -0.004478742 -0.000790944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042639074 -0.043939746 -0.003345253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004952333 0.008460393 -0.013732782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010723931 -0.001471863 -0.008993152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006359031 0.002355655 -0.008419405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011019824 -0.000271468 0.003365217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009590094 0.009843460 0.001607236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016207465 -0.009193894 -0.005489809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001760665 -0.001593556 -0.002233833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000162144 -0.001328892 0.000676509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000665074 0.000792351 -0.003099527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000447690 0.003013224 -0.002807105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004163516 -0.001433863 -0.003181705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001938825 0.001661889 0.000185262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002107928 0.001108220 0.002433163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000280824 0.000185906 0.000926740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002680533 -0.006422128 -0.000863045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001548422 -0.000225886 0.001948118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022723 -0.005296507 -0.002000341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005213959 -0.001488930 0.002957748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001810058 -0.000125672 -0.004549906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004551200 -0.005893064 -0.004749399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002162977 -0.003993056 -0.006976896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003194140 -0.008370701 0.002958464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006230772 -0.008041105 0.000633997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004688579 -0.001700526 0.005476939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001234616 0.007850935 -0.004798101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006578214 0.003899207 -0.005438201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001046675 0.000493555 -0.004164528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003275694 -0.007553949 -0.001362854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000842374 -0.006630531 -0.006555515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000648532 -0.008626974 0.003953766</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053255838</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009328841</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47622266062</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47627023332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047572694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47626649180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003741516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47627104942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004557614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47627107185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47627113444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47627113775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47627113791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47627113798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</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">-1244.47627114</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.238472027045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.055239902102e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.997046330522e+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=      329694 IEndB=      329694 NGot=   939524096 MDV=   939313763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939313763 LenY=   939210922</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="320">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320</array>
                     <array dataType="xsd:string" dictRef="x:label" size="320">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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="320">-18.791664 -18.788237 -18.784011 -18.783357 -18.717693 -14.015191 -9.991018 -9.967220 -9.966348 -9.964190 -9.962526 -9.950550 -9.944682 -9.943746 -9.939056 -9.937583 -9.920842 -9.919832 -9.914810 -9.911249 -9.905959 -9.904030 -9.903362 -9.900732 -9.899745 -9.897832 -9.896331 -0.972745 -0.967195 -0.956703 -0.944202 -0.931234 -0.837566 -0.792644 -0.772011 -0.728853 -0.707543 -0.697412 -0.677473 -0.672351 -0.662245 -0.645423 -0.638320 -0.623342 -0.613361 -0.599668 -0.565786 -0.555491 -0.536310 -0.528720 -0.515950 -0.512819 -0.478641 -0.470622 -0.466032 -0.452314 -0.436995 -0.434733 -0.430569 -0.422308 -0.419375 -0.412156 -0.409545 -0.404540 -0.399682 -0.396873 -0.393478 -0.389506 -0.384446 -0.382165 -0.377681 -0.373391 -0.371700 -0.367696 -0.364925 -0.349075 -0.340283 -0.332346 -0.330804 -0.327124 -0.322870 -0.319813 -0.307507 -0.305768 -0.299110 -0.294948 -0.291564 -0.282716 -0.275101 -0.269238 -0.251798 -0.239927 -0.225528 -0.221217 -0.211890 -0.204453 -0.203342 -0.190451 -0.181080 -0.053559 -0.042847 -0.035481 -0.013073 -0.006202 0.018008 0.044417 0.048271 0.055605 0.059753 0.075313 0.089638 0.093520 0.099510 0.100947 0.106679 0.110558 0.113546 0.115895 0.121412 0.129413 0.131164 0.133107 0.138151 0.145755 0.149888 0.153420 0.155547 0.157463 0.160325 0.161549 0.166740 0.168299 0.170311 0.172084 0.175761 0.179278 0.181702 0.186438 0.189619 0.192493 0.198196 0.199165 0.202733 0.206306 0.211976 0.219108 0.224820 0.226823 0.231178 0.233264 0.240616 0.248834 0.253977 0.258938 0.260579 0.267647 0.273214 0.276950 0.280999 0.286781 0.290320 0.293544 0.299367 0.302802 0.304141 0.307751 0.309149 0.317756 0.322689 0.326173 0.330621 0.335899 0.343559 0.352556 0.363250 0.370266 0.373128 0.376250 0.380755 0.383014 0.393952 0.396353 0.400750 0.406708 0.410930 0.415124 0.421543 0.424769 0.425945 0.439073 0.442285 0.449760 0.458824 0.459293 0.474632 0.479456 0.482466 0.487295 0.493483 0.495738 0.514721 0.522842 0.531081 0.543916 0.557023 0.565724 0.566519 0.579299 0.590536 0.594745 0.604579 0.606718 0.616148 0.622222 0.638553 0.643939 0.654612 0.662425 0.680619 0.703524 0.706346 0.722986 0.734271 0.748121 0.768283 0.776512 0.785463 0.797711 0.801643 0.809192 0.812733 0.835041 0.844965 0.859085 0.865038 0.874136 0.881188 0.889410 0.900511 0.904552 0.910708 0.921623 0.928417 0.934708 0.956256 0.965439 0.982530 0.985682 0.990591 1.006752 1.015300 1.022140 1.031009 1.042356 1.051781 1.057072 1.063298 1.072572 1.079402 1.093549 1.097604 1.106753 1.113824 1.119424 1.124093 1.130258 1.140215 1.145121 1.156421 1.170343 1.173696 1.176249 1.190963 1.195042 1.202951 1.217806 1.234114 1.243935 1.251170 1.263000 1.282750 1.300225 1.305812 1.379635 1.392016 1.463219 1.477045 1.541777 1.687732 1.722371 1.759016 1.793066 1.800067 22.285303 22.413136 22.447663 22.512902 22.521808 22.526795 22.530723 22.546630 22.589832 22.606005 22.611584 22.622211 22.636327 22.661279 22.699795 22.705310 22.712882 22.734939 22.745977 22.809232 22.821807 31.502636 41.543114 41.558425 41.561218 41.564445 41.584804</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="320">29.116428 29.117582 29.117272 29.117208 29.117982 22.045257 15.959123 15.955347 15.954376 15.954401 15.956489 15.958304 15.958485 15.958408 15.958407 15.957656 15.953937 15.952447 15.953828 15.953177 15.952955 15.954100 15.953881 15.956311 15.957311 15.952724 15.955364 2.401583 2.540446 2.533097 2.650949 2.439235 2.013413 1.596507 1.569248 1.537653 1.652976 1.641717 1.684255 1.606915 1.513541 1.604405 1.618881 1.584320 1.700974 1.667341 1.520317 1.631062 1.527353 1.641388 1.506653 1.633236 1.363053 1.660954 1.368646 1.695364 1.612217 1.328383 1.433633 1.429878 1.286215 1.165512 1.426105 1.238015 1.228167 1.203162 1.213108 1.202942 1.203151 1.223550 1.222629 1.218785 1.394615 1.268023 1.276442 1.191768 1.173652 1.396490 1.612789 1.628096 1.579999 1.530254 1.512462 1.886021 1.724932 1.498126 1.511977 1.785940 1.814605 1.785042 2.166958 1.942712 1.656511 1.742270 1.779678 1.902770 1.977405 2.327387 1.729392 1.665483 1.632968 1.485217 1.759501 2.053524 1.997701 1.901504 1.879280 1.891283 1.303583 1.782235 1.233792 1.246046 1.663429 1.450483 1.301488 1.293007 1.306568 1.230475 1.336683 1.293647 1.288105 1.601923 1.385245 1.180949 1.076218 1.125296 1.258444 1.262165 1.363089 1.225065 1.239788 1.196754 1.452535 1.445868 1.591562 1.091975 1.342673 1.441793 1.422622 1.590594 1.825329 1.656344 2.447135 1.594799 1.568695 1.501772 1.286635 1.595605 1.279228 1.452124 1.556504 1.610156 1.394795 1.372904 1.629455 1.519662 1.344356 1.564478 1.462576 1.502555 1.697880 1.857387 1.722717 1.888292 1.869838 1.948993 1.704217 1.994326 1.871656 1.809665 1.849666 1.543445 1.724258 1.672235 1.920541 1.980670 1.909646 2.112474 2.263438 1.769749 1.973466 2.197423 2.053937 2.093990 1.950540 1.872546 2.145856 2.187267 2.451588 2.116387 1.789116 2.142781 1.733575 1.859425 2.131080 2.084800 2.356591 2.038240 1.922634 1.844094 3.057071 1.906138 1.972968 2.078774 2.330290 2.049471 2.312925 2.348582 2.489390 2.771050 2.184838 2.298164 2.187501 2.562386 2.402275 2.640356 2.263917 2.106603 2.083268 2.325578 2.344965 2.140875 2.552944 2.389908 2.386326 2.443494 2.405705 2.644055 2.657843 2.466945 2.705403 2.517218 2.672583 2.859453 2.918902 2.837473 2.719183 2.806707 2.905390 2.868375 2.774776 2.751600 2.833070 2.768446 2.633610 2.773388 2.752586 2.725148 2.920366 2.762151 2.738941 2.848317 2.922575 2.754457 2.602374 2.719145 2.660045 2.674968 2.705376 2.731623 2.819896 2.739671 2.740041 2.746680 2.715267 2.850424 2.832087 2.734334 2.848316 2.805395 2.714300 2.724858 2.799282 2.847166 2.838316 2.884277 3.024390 2.722543 2.807784 3.002752 3.112379 3.196657 3.127962 2.909613 2.978459 3.519781 3.002687 3.154780 5.054903 5.403879 5.405810 5.419905 5.450054 57.409130 57.406711 57.406245 57.391313 57.392181 57.391633 57.393031 57.415202 57.406651 57.411964 57.390141 57.405003 57.411706 57.398479 57.394559 57.383064 57.405203 57.401677 57.398538 57.383467 57.393328 80.073868 105.842790 105.844828 105.840734 105.842806 105.839540</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.238472027045D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT31349.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-17T12:08:52.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="320">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="320">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="320">1.13227 0.85937 0.94233 0.89392 1.18694 1.23275 1.03690 0.37249 0.39834 0.20294 1.13228 0.85944 0.93466 0.92216 1.17537 1.11832 1.15770 0.32339 0.29792 0.38929 1.13227 0.85943 0.93986 0.89999 1.00981 1.29795 1.14438 0.19793 0.45293 0.34400 1.13229 0.85938 0.94393 0.89187 1.03878 1.10785 1.30336 0.23295 0.27813 0.47089 1.13242 0.85929 0.96892 0.83472 1.06437 1.15357 1.19994 0.28038 0.35219 0.40233 1.15919 0.83112 0.82419 0.72023 1.04471 1.02364 1.03651 0.27295 0.20810 0.26714 1.17432 0.81394 0.71965 0.73478 0.89568 0.89481 0.81014 0.17761 0.07528 0.03135 1.17431 0.81412 0.72814 0.61670 0.89480 0.88493 0.87786 0.16009 0.14954 0.12195 1.17421 0.81411 0.71777 0.71396 0.90736 0.89448 0.89132 0.21672 0.16448 0.17182 1.17435 0.81372 0.75331 0.41676 0.93067 0.89949 0.77072 -0.16467 -0.25420 0.20590 1.17435 0.81372 0.75364 0.39455 0.92629 0.80863 0.86650 -0.14886 0.07488 -0.18605 1.17423 0.81373 0.74574 0.43009 0.90030 0.92076 0.82294 -0.11286 -0.17574 0.21443 1.17421 0.81366 0.73918 0.48820 0.90612 0.85603 0.89037 -0.05224 0.23433 -0.02635 1.17434 0.81366 0.76324 0.35024 0.92854 0.81708 0.82278 0.08228 0.14105 0.02642 1.17429 0.81391 0.74617 0.58273 0.93955 0.91609 0.79657 0.19349 0.22153 0.25216 1.17428 0.81393 0.74309 0.57508 0.92011 0.84221 0.89544 0.18946 0.25303 0.27545 1.17436 0.81388 0.75365 0.55480 0.93414 0.93428 0.75317 0.07649 0.12581 0.21733 1.17424 0.81385 0.74802 0.34270 0.86479 0.88566 0.84886 0.04544 0.21404 0.09899 1.17436 0.81381 0.76759 0.31780 0.78350 0.85688 0.92583 -0.05064 0.12981 0.01931 1.17443 0.81393 0.77776 0.30391 0.77058 0.96815 0.81268 -0.04130 -0.10963 0.18914 1.17425 0.81406 0.74219 0.53977 0.92239 0.92549 0.81819 0.05149 0.15229 0.29459 1.17451 0.81421 0.79574 0.20521 0.83572 0.82075 0.84886 0.09206 0.09495 0.09871 1.17416 0.81429 0.72592 0.70973 0.91671 0.93951 0.89832 0.20322 0.24603 0.18045 1.17434 0.81419 0.75360 0.68061 0.92168 0.94999 0.77081 0.14655 0.18491 0.10686 1.17435 0.81422 0.74927 0.68593 0.89641 0.78868 0.95907 0.16704 0.10783 0.19609 1.17432 0.81427 0.74853 0.69185 0.87400 0.94676 0.83187 0.15624 0.18467 0.12020 1.17432 0.81428 0.75153 0.67902 0.92429 0.76408 0.96486 0.20080 0.08637 0.17986 0.49963 0.23126 0.51029 0.25763 0.51454 0.26437 0.51426 0.25907 0.50870 0.25617 0.49594 0.16666 0.51388 0.21202 0.51474 0.21326 0.51699 0.23255 0.52008 0.23363 0.50533 0.23909 0.50860 0.25332 0.50928 0.25662 0.51357 0.24146 0.52085 0.26030 0.51697 0.25561 0.51839 0.25952 0.51723 0.24986 0.51513 0.22764 0.51807 0.25828 0.51678 0.25581 0.51122 0.22410 0.51427 0.24161 0.51723 0.26072 0.51736 0.26145</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.22839999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H25NO5/c1-12(23)22-17-9-6-13-10-18(25-3)20(26-4)21(27-5)19(13)15-8-7-14(24-2)11-16(15)17/h7-8,10-11,17,22H,6,9H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,27,26,25,24,9,21,17,8,16,15,22,11,20,12,10,7,19,13,18,14,6,5,4,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:52OOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s9;s10;s11s12;s1s13;s10;s11;s12;s2s14;s3s16s18;s4s15;s17s20;s5s6;s22;s1;s2;s3;s4;s7;s8;s8;s9;s9;s6;s15;s16;s17;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000242437</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jan-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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H25NO5)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.00856"
                        y3="-1.8354"
                        z3="-1.33142"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.76626"
                        y3="-1.31795"
                        z3="-1.09394"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.68757"
                        y3="0.40765"
                        z3="1.06578"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.14561"
                        y3="-1.30812"
                        z3="0.20857"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.08385"
                        y3="3.8759"
                        z3="-1.29859"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.57896"
                        y3="2.32948"
                        z3="-0.41224"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.47096"
                        y3="1.90261"
                        z3="0.6905"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.83997"
                        y3="2.19419"
                        z3="2.08794"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.04737"
                        y3="1.0471"
                        z3="2.64843"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.90798"
                        y3="0.44046"
                        z3="0.53355"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.01445"
                        y3="0.45734"
                        z3="1.63408"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.95649"
                        y3="-0.6304"
                        z3="0.45234"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.51159"
                        y3="-0.37603"
                        z3="0.58104"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.45471"
                        y3="-0.95141"
                        z3="-0.31845"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.28461"
                        y3="0.1604"
                        z3="0.44409"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.39726"
                        y3="0.72142"
                        z3="1.72865"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.44497"
                        y3="-1.94788"
                        z3="0.2700"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.85246"
                        y3="-0.71117"
                        z3="-0.19646"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.32617"
                        y3="0.15641"
                        z3="0.82424"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.75153"
                        y3="-1.16631"
                        z3="0.27806"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.82458"
                        y3="-2.23203"
                        z3="0.18681"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.95979"
                        y3="3.28545"
                        z3="-1.34054"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.07221"
                        y3="3.58792"
                        z3="-2.42599"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.09102"
                        y3="-1.28128"
                        z3="-2.70223"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.94014"
                        y3="-2.77514"
                        z3="-0.87115"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.50704"
                        y3="0.86889"
                        z3="-0.07749"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.67869"
                        y3="-2.65779"
                        z3="0.01062"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.35865"
                        y3="2.54953"
                        z3="0.57462"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.25658"
                        y3="3.13062"
                        z3="2.00353"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.6563"
                        y3="2.38269"
                        z3="2.81163"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.60468"
                        y3="1.42471"
                        z3="3.52497"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.62007"
                        y3="0.2414"
                        z3="3.01044"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.33461"
                        y3="1.88017"
                        z3="-0.49224"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.02112"
                        y3="0.96963"
                        z3="0.48305"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.78792"
                        y3="1.35934"
                        z3="2.52802"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.72702"
                        y3="-2.76858"
                        z3="0.19226"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.15509"
                        y3="-3.2663"
                        z3="0.05411"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.31891"
                        y3="4.66329"
                        z3="-2.39843"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.37583"
                        y3="3.38162"
                        z3="-3.41351"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.00398"
                        y3="3.0039"
                        z3="-2.32476"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.42298"
                        y3="-0.40397"
                        z3="-2.79725"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.13326"
                        y3="-1.00545"
                        z3="-2.94455"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.74329"
                        y3="-2.08644"
                        z3="-3.36723"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.97605"
                        y3="-3.29731"
                        z3="-1.00156"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.66267"
                        y3="-3.10552"
                        z3="-1.63325"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.34519"
                        y3="-2.95792"
                        z3="0.14138"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.15659"
                        y3="1.8632"
                        z3="-0.41642"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.52987"
                        y3="0.95067"
                        z3="0.32039"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.46436"
                        y3="0.14704"
                        z3="-0.90903"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.77076"
                        y3="-2.5325"
                        z3="-0.02555"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.32144"
                        y3="-3.09635"
                        z3="-0.94155"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.40721"
                        y3="-3.32595"
                        z3="0.85125"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
               </bondArray>
               <formula concise="C21H25NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.22839999999974</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/C21H25NO5/c1-12(23)22-17-9-6-13-10-18(25-3)20(26-4)21(27-5)19(13)15-8-7-14(24-2)11-16(15)17/h7-8,10-11,17,22H,6,9H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,27,26,25,24,9,21,17,8,16,15,22,11,20,12,10,7,19,13,18,14,6,5,4,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:52OOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s9;s10;s11s12;s1s13;s10;s11;s12;s2s14;s3s16s18;s4s15;s17s20;s5s6;s22;s1;s2;s3;s4;s7;s8;s8;s9;s9;s6;s15;s16;s17;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/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-3149.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=000242437-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">000242437</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000191 0.000043 0.134639 0.023702</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.585293e-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">2575.2452570021</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">748</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">99</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">99</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">C21H25NO5</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="0.893696"
                                 y3="-1.996211"
                                 z3="1.221996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.661223"
                                 y3="-1.587215"
                                 z3="0.901783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.580389"
                                 y3="0.172263"
                                 z3="-1.231343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.281898"
                                 y3="-1.157345"
                                 z3="-0.07485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.948005"
                                 y3="3.837729"
                                 z3="1.491784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.543273"
                                 y3="2.261208"
                                 z3="0.50031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.490848"
                                 y3="1.910873"
                                 z3="-0.58287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.896982"
                                 y3="2.224136"
                                 z3="-1.991844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.080204"
                                 y3="1.060962"
                                 z3="-2.622099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.984963"
                                 y3="0.463813"
                                 z3="-0.458911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.895272"
                                 y3="0.396103"
                                 z3="-1.663778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.078444"
                                 y3="-0.648288"
                                 z3="-0.448042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.393886"
                                 y3="-0.451535"
                                 z3="-0.621486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.342047"
                                 y3="-1.097031"
                                 z3="0.223467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.368463"
                                 y3="0.238939"
                                 z3="-0.328836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.284061"
                                 y3="0.604947"
                                 z3="-1.799705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.616797"
                                 y3="-1.949611"
                                 z3="-0.292037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.743774"
                                 y3="-0.911671"
                                 z3="0.058814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.218656"
                                 y3="-0.029771"
                                 z3="-0.948974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.886258"
                                 y3="-1.07194"
                                 z3="-0.19021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.003663"
                                 y3="-2.178222"
                                 z3="-0.168254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.849766"
                                 y3="3.199439"
                                 z3="1.473163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.231604"
                                 y3="3.420272"
                                 z3="2.529842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.047832"
                                 y3="-1.494118"
                                 z3="2.606584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.764024"
                                 y3="-3.04179"
                                 z3="0.624428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.458452"
                                 y3="0.558553"
                                 z3="-0.103904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.865635"
                                 y3="-2.489476"
                                 z3="0.097294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.345133"
                                 y3="2.590115"
                                 z3="-0.413319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.271042"
                                 y3="3.131705"
                                 z3="-1.897562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.729157"
                                 y3="2.47188"
                                 z3="-2.678701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.461992"
                                 y3="1.445096"
                                 z3="-3.505266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.794095"
                                 y3="0.297136"
                                 z3="-2.98623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.352233"
                                 y3="1.771364"
                                 z3="0.532048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.070188"
                                 y3="1.079287"
                                 z3="-0.314035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.673819"
                                 y3="1.253322"
                                 z3="-2.591069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.932749"
                                 y3="-2.801976"
                                 z3="-0.267809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.373771"
                                 y3="-3.201679"
                                 z3="-0.058142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.523486"
                                 y3="4.484629"
                                 z3="2.529158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.190204"
                                 y3="3.198738"
                                 z3="3.525579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.133132"
                                 y3="2.801475"
                                 z3="2.375424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.422099"
                                 y3="-0.593335"
                                 z3="2.754991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.108854"
                                 y3="-1.27096"
                                 z3="2.819908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.689021"
                                 y3="-2.306611"
                                 z3="3.256613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.783386"
                                 y3="-3.527184"
                                 z3="0.772334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.497741"
                                 y3="-3.428595"
                                 z3="1.348329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.125205"
                                 y3="-3.206073"
                                 z3="-0.407689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.163384"
                                 y3="1.554314"
                                 z3="0.280467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.469349"
                                 y3="0.611063"
                                 z3="-0.535751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.413626"
                                 y3="-0.189377"
                                 z3="0.704148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.94933"
                                 y3="-2.319721"
                                 z3="0.177294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.494678"
                                 y3="-2.975562"
                                 z3="1.020722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.652813"
                                 y3="-3.138794"
                                 z3="-0.774426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                        </bondArray>
                        <formula concise="C21H25NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.22839999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25NO5/c1-12(23)22-17-9-6-13-10-18(25-3)20(26-4)21(27-5)19(13)15-8-7-14(24-2)11-16(15)17/h7-8,10-11,17,22H,6,9H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,27,26,25,24,9,21,17,8,16,15,22,11,20,12,10,7,19,13,18,14,6,5,4,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:52OOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s9;s10;s11s12;s1s13;s10;s11;s12;s2s14;s3s16s18;s4s15;s17s20;s5s6;s22;s1;s2;s3;s4;s7;s8;s8;s9;s9;s6;s15;s16;s17;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2580021 0.1321115 0.1109885</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= 115123 LenC2= 19331 LenP2D= 59329.</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= 320 RedAO= T EigKep= 2.21D-04 NBF= 320</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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= 304 305 305 305 305 MxSgAt= 52 MxSgA2= 52.</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">-1244.06087045426</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.03114752930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029722924955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.30926886041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.278121331108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.31997633223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010707471822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.46395263865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143976306416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47292360724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008970968591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47537392469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002450317450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47577425143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000400326745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47581106100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036809566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47625472946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000443668461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47626151315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006783693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47625772027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003792887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47626333071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005610447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47626344092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47626344604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47626344689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47626344691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.47626344695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1244.47626345</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.238471912133e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.055239483817e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.997046051235e+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=      330226 IEndB=      330226 NGot=   939524096 MDV=   939313231</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939313231 LenY=   939210390</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 939523252 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= 740000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 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 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 7.26D+02 1.89D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 2.06D+02 2.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 8.32D-01 6.45D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 4.85D-04 1.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 4.62D-08 1.22D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 6.27D-12 2.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 5.80D-15 4.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 739 with 159 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 265.43 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">356.701 12.639 241.528 -0.334 -18.216 198.063</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">628.681 2.994 436.148 -12.754 -54.262 342.940</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">PT11623.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-17T12:57:41.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="99">-18.79167 -18.78823 -18.78401 -18.78337 -18.71769 -14.01520 -9.99102 -9.96722 -9.96635 -9.96420 -9.96254 -9.95055 -9.94468 -9.94375 -9.93905 -9.93759 -9.92083 -9.91983 -9.91482 -9.91126 -9.90596 -9.90403 -9.90337 -9.90073 -9.89974 -9.89784 -9.89633 -0.97274 -0.96720 -0.95670 -0.94420 -0.93124 -0.83757 -0.79264 -0.77202 -0.72885 -0.70754 -0.69741 -0.67747 -0.67235 -0.66224 -0.64542 -0.63832 -0.62334 -0.61336 -0.59967 -0.56579 -0.55549 -0.53631 -0.52872 -0.51595 -0.51282 -0.47865 -0.47062 -0.46603 -0.45231 -0.43700 -0.43474 -0.43057 -0.42231 -0.41937 -0.41216 -0.40954 -0.40454 -0.39968 -0.39687 -0.39348 -0.38950 -0.38445 -0.38216 -0.37768 -0.37339 -0.37170 -0.36770 -0.36492 -0.34907 -0.34029 -0.33235 -0.33081 -0.32713 -0.32287 -0.31981 -0.30751 -0.30577 -0.29911 -0.29495 -0.29157 -0.28272 -0.27511 -0.26924 -0.25180 -0.23993 -0.22553 -0.22122 -0.21189 -0.20445 -0.20334 -0.19045 -0.18108</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.05356 -0.04285 -0.03548 -0.01307 -0.00620 0.01801 0.04441 0.04827 0.05561 0.05975 0.07531 0.08964 0.09351 0.09950 0.10094 0.10668 0.11055 0.11355 0.11590 0.12141 0.12940 0.13116 0.13310 0.13815 0.14575 0.14987 0.15343 0.15555 0.15746 0.16032 0.16155 0.16674 0.16829 0.17030 0.17208 0.17576 0.17927 0.18170 0.18644 0.18962 0.19249 0.19820 0.19917 0.20274 0.20632 0.21197 0.21910 0.22483 0.22682 0.23117 0.23326 0.24060 0.24883 0.25395 0.25893 0.26058 0.26763 0.27321 0.27695 0.28099 0.28678 0.29032 0.29355 0.29937 0.30280 0.30413 0.30774 0.30915 0.31775 0.32269 0.32615 0.33065 0.33591 0.34357 0.35255 0.36326 0.37026 0.37312 0.37624 0.38076 0.38300 0.39394 0.39635 0.40074 0.40669 0.41092 0.41513 0.42153 0.42475 0.42594 0.43904 0.44227 0.44974 0.45882 0.45929 0.47462 0.47943 0.48246 0.48728 0.49347 0.49572 0.51472 0.52280 0.53105 0.54390 0.55703 0.56571 0.56650 0.57929 0.59052 0.59474 0.60457 0.60668 0.61611 0.62222 0.63853 0.64393 0.65458 0.66243 0.68061 0.70352 0.70634 0.72297 0.73427 0.74812 0.76828 0.77651 0.78546 0.79771 0.80164 0.80918 0.81273 0.83502 0.84497 0.85908 0.86504 0.87413 0.88119 0.88941 0.90051 0.90456 0.91070 0.92162 0.92842 0.93469 0.95626 0.96543 0.98253 0.98567 0.99058 1.00675 1.01530 1.02214 1.03098 1.04236 1.05178 1.05707 1.06330 1.07257 1.07939 1.09355 1.09760 1.10675 1.11381 1.11942 1.12408 1.13025 1.14021 1.14511 1.15641 1.17034 1.17369 1.17625 1.19096 1.19503 1.20294 1.21780 1.23408 1.24394 1.25117 1.26299 1.28276 1.30022 1.30585 1.37963 1.39201 1.46323 1.47703 1.54176 1.68774 1.72236 1.75903 1.79305 1.80005 22.28530 22.41314 22.44766 22.51290 22.52181 22.52680 22.53072 22.54663 22.58982 22.60600 22.61159 22.62221 22.63632 22.66127 22.69979 22.70531 22.71288 22.73493 22.74597 22.80922 22.82181 31.50263 41.54311 41.55842 41.56122 41.56444 41.58480</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.303944 -0.309344 -0.283827 -0.264298 -0.279171 -0.379686 -0.346373 -0.419935 -0.639362 0.440523 0.467520 0.238468 0.051638 0.075535 -0.614114 -0.661314 -0.357886 0.010667 0.225870 0.331036 -0.403936 0.227630 -0.779861 -0.525997 -0.522666 -0.524765 -0.536265 0.277495 0.229897 0.223167 0.226702 0.237442 0.331485 0.269151 0.266231 0.259590 0.241526 0.251709 0.250498 0.210734 0.225164 0.248786 0.230437 0.254451 0.225576 0.230457 0.212182 0.230339 0.263868 0.245812 0.221174 0.219985</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O N 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="27">-0.303944 -0.309344 -0.283827 -0.264298 -0.279171 -0.048201 -0.068878 0.033129 -0.175218 0.440523 0.467520 0.238468 0.051638 0.075535 -0.344963 -0.395083 -0.098295 0.010667 0.225870 0.331036 -0.162410 0.227630 -0.066921 0.178390 0.187817 0.181624 0.150706</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">1.05193220e+00 -1.68551602e+00 2.52462718e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.56701421e+02 1.26389715e+01 2.41527590e+02 -3.33841698e-01 -1.82158355e+01 1.98063055e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.9067 -0.0007 -0.0005 0.0006 3.5316 5.7448 15.1330 31.2582 35.7341</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">14.7198 31.2481 35.6750 45.9959 50.7268 63.1362 75.0340 82.5758 87.6583 91.1776 96.4811 105.4856 135.8198 145.8629 152.5045 163.0368 166.5967 169.2294 190.4568 204.5009 221.7518 236.0232 242.7052 259.4332 271.7154 276.0084 287.9247 295.6141 330.6541 353.8923 358.7767 383.9186 400.1798 419.4370 427.8392 475.7458 487.3473 500.1113 526.7431 532.5189 546.7783 562.0000 590.0473 602.6926 605.2139 625.1037 632.7012 653.1349 679.0374 690.4487 742.0786 767.6238 774.2302 787.8896 814.8170 836.6197 857.0898 871.4859 886.6696 890.1202 902.5231 917.2127 938.0138 947.6162 956.5944 969.3985 1004.3160 1007.5302 1011.3716 1038.2277 1041.1990 1070.9623 1098.1960 1099.2161 1110.6056 1112.3509 1112.7348 1113.4332 1131.9907 1146.6196 1152.1957 1155.8781 1158.9204 1171.2934 1180.7674 1199.8378 1216.1272 1229.2081 1246.7674 1257.0715 1275.2476 1291.0893 1306.2748 1330.6725 1335.3309 1345.6869 1351.4568 1366.0628 1382.7209 1384.4861 1415.8586 1427.8374 1430.6334 1436.6563 1440.7734 1449.8612 1450.8429 1454.7350 1459.1500 1460.3273 1461.5580 1464.8928 1465.9528 1467.5897 1473.7480 1474.1249 1475.5571 1480.7385 1486.0528 1499.6752 1545.6765 1569.6198 1595.2127 1615.2809 1621.5850 2959.1572 2968.7570 2973.1983 2977.2770 2983.5991 2990.8156 2992.4434 3035.7996 3043.3180 3046.8647 3057.5629 3068.2961 3079.4239 3081.1105 3094.2501 3097.5547 3119.5951 3120.9424 3125.0683 3128.0401 3150.7803 3150.9009 3151.8650 3173.9174 3545.8607</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">6.8841 4.6746 4.3539 3.5874 3.1280 3.2466 3.1505 2.5007 3.1780 1.3920 3.2910 2.4531 2.2124 2.5141 2.6736 1.1222 1.6786 1.2851 2.6989 4.5882 2.3656 6.0801 1.7302 3.7753 3.0517 4.9105 3.9152 3.5121 4.9509 3.3891 5.2455 4.8517 6.3763 3.4455 4.7057 3.8084 3.1020 4.0086 4.7296 4.2680 2.6450 2.6831 3.8185 4.1659 2.1298 4.3884 4.2777 5.0999 5.1107 4.8906 4.5769 3.6482 4.0893 3.6180 1.7466 2.8783 3.8871 4.4903 1.7470 2.2498 2.4751 3.8808 1.3985 8.0782 4.0094 2.4403 4.7121 2.0251 4.3671 2.9681 2.0003 2.4236 2.7037 3.2806 1.2535 1.2780 1.2498 1.2600 2.1053 1.4632 1.3561 1.4467 1.4733 1.3392 1.4466 1.8248 1.5172 1.9940 1.7392 3.0203 1.8567 1.3741 3.0800 1.4503 2.2252 2.2238 2.8704 2.6369 3.3531 1.2348 1.3209 1.7697 1.4687 1.2399 1.4755 1.3391 1.0877 1.2593 1.0563 1.1692 1.2476 1.2225 1.1508 1.0499 1.2054 1.0981 1.2807 1.0559 1.0549 3.1228 8.1112 7.3608 7.5878 6.3353 6.7225 1.0330 1.0309 1.0343 1.0298 1.0595 1.0625 1.0361 1.0884 1.0961 1.1039 1.1029 1.1041 1.1047 1.0985 1.1003 1.0981 1.1024 1.1033 1.0993 1.1045 1.0915 1.0916 1.0879 1.0960 1.0782</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0009 0.0027 0.0033 0.0045 0.0047 0.0076 0.0105 0.0100 0.0144 0.0068 0.0180 0.0161 0.0240 0.0315 0.0366 0.0176 0.0274 0.0217 0.0577 0.1131 0.0685 0.1996 0.0600 0.1497 0.1327 0.2204 0.1912 0.1808 0.3189 0.2501 0.3978 0.4213 0.6016 0.3571 0.5075 0.5079 0.4341 0.5907 0.7732 0.7131 0.4659 0.4993 0.7833 0.8916 0.4596 1.0103 1.0089 1.2818 1.3884 1.3736 1.4850 1.2666 1.4442 1.3233 0.6832 1.1870 1.6824 2.0093 0.8092 1.0502 1.1879 1.9236 0.7250 4.2740 2.1616 1.3512 2.8003 1.2112 2.6319 1.8850 1.2776 1.6378 1.9212 2.3355 0.9109 0.9317 0.9117 0.9203 1.5895 1.1334 1.0607 1.1388 1.1658 1.0825 1.1883 1.5477 1.3220 1.7751 1.5928 2.8120 1.7790 1.3495 3.0965 1.5131 2.3378 2.3727 3.0889 2.8993 3.7772 1.3945 1.5602 2.1257 1.7711 1.5078 1.8047 1.6585 1.3489 1.5702 1.3251 1.4691 1.5702 1.5457 1.4571 1.3324 1.5425 1.4060 1.6429 1.3641 1.3725 4.1379 11.4175 10.6847 11.3764 9.7390 10.4150 5.3295 5.3532 5.3868 5.3785 5.5567 5.5996 5.4664 5.9098 5.9811 6.0377 6.0748 6.1240 6.1719 6.1439 6.2071 6.2078 6.3208 6.3318 6.3255 6.3676 6.3845 6.3853 6.3675 6.5053 7.9869</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">5.7599 0.7820 0.8905 5.4737 0.9178 6.0741 5.6127 1.6436 6.8854 0.7145 4.7283 2.3387 1.7487 0.7994 0.3178 0.0609 2.7603 2.0011 5.1809 9.6828 5.7426 0.4137 3.6042 12.7529 1.6960 3.2745 2.4861 2.1523 2.2328 1.3777 6.2646 1.4247 2.2018 4.0191 2.6480 4.3956 4.9064 23.5532 8.8984 1.9776 35.9067 30.7748 4.5952 11.6620 7.8069 0.6269 4.4491 7.7089 3.9489 1.4534 8.3999 12.0097 15.6659 13.4799 23.6460 3.5349 14.8876 3.2034 38.6933 7.1742 21.3582 14.3009 1.7120 69.6394 26.0603 2.8256 60.5091 18.2376 79.2900 57.4358 55.3581 19.1956 10.8163 22.1507 0.5883 1.8075 17.4213 0.2224 36.6197 11.4263 1.9181 4.2561 23.9766 10.2569 25.5061 41.0541 58.8976 38.6492 46.8090 225.7796 25.1453 12.7758 52.2133 40.1403 23.1835 51.2724 38.3502 16.0949 41.5807 63.1033 25.7124 34.6198 21.2286 16.3284 14.8035 31.5935 13.9675 42.4956 16.5542 33.6780 37.2771 132.1510 57.7099 14.0732 55.6463 29.0847 88.1538 22.3659 22.5816 24.1868 10.4037 72.3054 22.0519 210.6339 123.7279 82.5050 51.3104 102.4766 63.6300 22.6034 43.3804 9.9036 0.6646 29.4771 48.0483 34.9907 29.6069 19.4305 33.7922 22.1757 9.8107 19.5560 26.0621 27.7016 17.8326 5.8000 3.3772 8.9344 9.3899 45.2979</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="52">8 8 8 8 8 7 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</array>
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         </module>
      </module>
   </module>
</module>
