<?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">000165684</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.4653"
                        y3="-0.4091"
                        z3="1.9704"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.1981"
                        y3="2.7244"
                        z3="0.1208"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.7909"
                        y3="0.3105"
                        z3="-0.1807"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.3091"
                        y3="-1.5112"
                        z3="1.6784"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.3197"
                        y3="-0.2830"
                        z3="-0.2219"/>
                  <atom elementType="C" id="a6" x3="1.3092" y3="0.7479" z3="0.3370"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0417"
                        y3="0.7181"
                        z3="-0.3883"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6667"
                        y3="-0.7136"
                        z3="-0.2333"/>
                  <atom elementType="C" id="a9" x3="3.5601" y3="0.0806" z3="0.6364"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0856"
                        y3="-0.8036"
                        z3="-0.9047"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.7134"
                        y3="-1.6806"
                        z3="-0.0140"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.3288"
                        y3="-1.8161"
                        z3="-0.6758"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.1000"
                        y3="2.0528"
                        z3="0.3490"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.9936"
                        y3="1.8083"
                        z3="0.1347"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5398"
                        y3="1.6247"
                        z3="0.6956"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.9281"
                        y3="0.3092"
                        z3="-0.2521"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.3936"
                        y3="1.7124"
                        z3="-0.4806"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.6393"
                        y3="-0.0781"
                        z3="-1.7294"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.7727"
                        y3="-2.1857"
                        z3="-0.7101"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.0076"
                        y3="-0.6060"
                        z3="-2.4408"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.8715"
                        y3="-0.4440"
                        z3="0.1327"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.3163"
                        y3="-2.4004"
                        z3="0.6889"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.9685"
                        y3="0.0703"
                        z3="0.5669"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.3011"
                        y3="-1.3064"
                        z3="1.0059"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.0084"
                        y3="-1.9392"
                        z3="0.0320"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.6639"
                        y3="4.0176"
                        z3="-0.1167"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.1038"
                        y3="0.5029"
                        z3="1.3920"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.1268"
                        y3="0.9306"
                        z3="-1.4486"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.8140"
                        y3="-0.8686"
                        z3="0.8472"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.5816"
                        y3="-1.8962"
                        z3="1.0526"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.3642"
                        y3="-2.4638"
                        z3="-0.4130"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.4407"
                        y3="-1.8163"
                        z3="-1.7646"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.0619"
                        y3="-2.8027"
                        z3="-0.4052"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.7097"
                        y3="2.7607"
                        z3="1.0875"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.0729"
                        y3="2.5474"
                        z3="-0.6286"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.5324"
                        y3="2.7753"
                        z3="-0.0915"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.0634"
                        y3="1.7570"
                        z3="1.2303"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.2186"
                        y3="2.1021"
                        z3="-0.0195"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.8066"
                        y3="1.9892"
                        z3="1.6947"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.3645"
                        y3="1.9111"
                        z3="-1.5579"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.1257"
                        y3="0.8823"
                        z3="-1.9278"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.3090"
                        y3="-0.8589"
                        z3="-2.1033"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.7483"
                        y3="-0.1141"
                        z3="-2.3612"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.1034"
                        y3="-3.0091"
                        z3="-0.9787"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.6209"
                        y3="-2.2652"
                        z3="-1.4069"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.0110"
                        y3="-0.5071"
                        z3="-2.8733"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.4456"
                        y3="0.2815"
                        z3="-2.7411"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.5300"
                        y3="-1.4646"
                        z3="-2.9261"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.3056"
                        y3="-1.3649"
                        z3="1.9647"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.5255"
                        y3="-2.4039"
                        z3="1.4451"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.8380"
                        y3="-3.3627"
                        z3="0.7321"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.5430"
                        y3="0.8662"
                        z3="1.0273"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.6027"
                        y3="-2.4566"
                        z3="0.9014"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.5442"
                        y3="-2.3069"
                        z3="-0.8836"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.0748"
                        y3="-2.1849"
                        z3="-0.0135"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.2905"
                        y3="4.1353"
                        z3="-1.1393"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-1.8917"
                        y3="4.2636"
                        z3="0.6179"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.4745"
                        y3="4.7392"
                        z3="0.0254"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
               </bondArray>
               <formula concise="C 22 H 32 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.2329999999998</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/C22H32O4/c1-13(23)22(25)10-7-17-15-12-19(26-4)18-11-14(24)5-8-20(18,2)16(15)6-9-21(17,22)3/h11,15-17,19,25H,5-10,12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,20,18,26,22,12,13,19,11,15,23,14,21,24,7,8,6,16,17,10,5,9,3,4,1,2/CRV:11.3,13.3,14.3,18.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCC3CCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8;s5;s8s11;s6;s7;s9s13;s10;s2s14s16;s5;s10;s10;s3s9;s19;s16;s4s22s23;s21;s2;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s18;s18;s19;s19;s20;s20;s20;s1;s22;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24137.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=000165684.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000165684</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 22 22 22 23 23 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">9 49 17 26 21 24 6 9 11 18 7 13 27 8 14 28 10 12 29 15 21 16 19 20 12 30 31 32 33 15 34 35 17 36 37 38 39 17 23 40 41 42 43 22 44 45 46 47 48 25 24 50 51 24 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4242 0.9691 1.4258 1.4192 1.23 1.2289 1.548 1.5516 1.5376 1.5546 1.5336 1.5259 1.1024 1.5698 1.5389 1.0944 1.5723 1.5499 1.1015 1.5454 1.4996 1.5408 1.5557 1.5507 1.5406 1.0961 1.0937 1.0945 1.0951 1.5416 1.0949 1.0959 1.5323 1.095 1.099 1.0955 1.0965 1.5188 1.3455 1.0959 1.0947 1.0945 1.0929 1.5162 1.0946 1.1006 1.0971 1.0926 1.0958 1.5048 1.5057 1.0942 1.0955 1.4828 1.0842 1.09 1.0904 1.0953 1.095 1.0938 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="122">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">9 17 6 6 6 9 9 11 5 5 5 7 7 13 6 6 6 8 8 14 7 7 7 10 10 12 1 1 1 5 5 15 8 8 8 16 16 19 5 5 5 12 12 30 8 8 8 11 11 32 6 6 6 15 15 34 7 7 7 17 17 36 9 9 9 13 13 38 10 10 17 2 2 2 14 14 16 5 5 5 41 41 42 10 10 10 22 22 44 10 10 10 46 46 47 3 3 9 19 19 19 24 24 50 16 16 24 4 4 22 21 21 21 53 53 54 2 2 2 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">49 26 9 11 18 11 18 18 7 13 27 13 27 27 8 14 28 14 28 28 10 12 29 12 29 29 5 15 21 15 21 21 16 19 20 19 20 20 12 30 31 30 31 31 11 32 33 32 33 33 15 34 35 34 35 35 17 36 37 36 37 37 13 38 39 38 39 39 17 23 23 14 16 40 16 40 40 41 42 43 42 43 43 22 44 45 44 45 45 46 47 48 47 48 48 9 25 25 24 50 51 50 51 51 24 52 52 22 23 23 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="122">110.1571 111.3321 99.5596 107.4043 113.3625 116.9649 109.9488 109.3899 113.0371 103.5355 108.6119 118.4807 106.5093 106.2065 108.7674 111.739 108.5904 111.4856 109.5136 106.6747 111.674 111.3966 106.1671 114.6445 106.8671 105.4179 112.6032 107.8667 104.6283 104.1721 115.5521 111.9566 105.7384 113.3292 111.7344 110.3133 110.7953 105.0304 112.102 110.9635 111.5277 107.0158 108.3666 106.6002 113.0815 110.4746 109.9467 109.6002 107.0817 106.3865 104.3786 111.9297 111.4765 111.1513 110.4253 107.5211 112.604 107.1511 110.1828 110.926 109.8383 105.8972 106.3278 113.7215 111.3379 108.1163 109.8657 107.4074 114.2736 123.532 121.853 107.5616 113.185 107.5136 108.5994 111.0483 108.9507 112.5035 111.2869 112.8709 106.9828 106.6415 106.1327 113.5519 111.5647 108.9875 109.8242 107.3161 105.1619 110.8538 113.6814 111.1477 106.7904 107.1371 106.891 121.6479 121.6318 116.7202 109.0184 112.2736 109.3613 109.2399 108.57 108.3081 121.2334 122.5399 115.9122 122.0454 120.0479 117.7457 112.6064 110.6412 108.3152 110.5617 106.8 107.6953 112.4942 110.9942 107.473 111.2402 107.6337 106.7007</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="200">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="200">49 49 49 26 26 26 17 17 17 9 9 9 11 11 11 18 18 18 6 6 6 11 11 11 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 9 9 9 11 11 11 5 5 5 13 13 13 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 14 14 14 28 28 28 6 6 6 8 8 8 28 28 28 7 7 7 12 12 12 29 29 29 7 7 7 10 10 10 29 29 29 1 1 1 5 5 5 21 21 21 1 1 5 5 15 15 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 5 5 5 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 10 10 10 23 23 23 10 10 17 17 10 10 10 44 44 44 45 45 45 3 3 3 9 9 9 19 19 50 50 51 51 16 16 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="200">1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="200">9 9 9 17 17 17 26 26 26 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="200">5 15 21 14 16 40 56 57 58 7 13 27 7 13 27 7 13 27 1 15 21 1 15 21 1 15 21 12 30 31 12 30 31 12 30 31 41 42 43 41 42 43 41 42 43 8 14 28 8 14 28 8 14 28 15 34 35 15 34 35 15 34 35 10 12 29 10 12 29 10 12 29 17 36 37 17 36 37 17 36 37 16 19 20 16 19 20 16 19 20 11 32 33 11 32 33 11 32 33 13 38 39 13 38 39 13 38 39 3 25 3 25 3 25 17 23 17 23 17 23 22 44 45 22 44 45 22 44 45 46 47 48 46 47 48 46 47 48 8 32 33 8 32 33 8 32 33 9 38 39 9 38 39 9 38 39 2 16 40 2 16 40 2 16 40 2 14 40 2 14 40 24 52 24 52 24 50 51 24 50 51 24 50 51 53 54 55 53 54 55 4 23 4 23 4 23 4 22 4 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="200">54.8801 169.2639 -71.3859 60.0392 -179.9954 -59.6235 41.0329 -84.3403 159.3328 176.1118 46.6649 -65.916 -61.5657 168.9875 56.4065 59.3917 -70.0552 177.3639 76.2437 -40.3649 -163.6069 -38.9706 -155.5792 81.1788 -164.4862 78.9052 -44.3368 56.687 -62.9053 178.408 167.4649 47.8727 -70.814 -66.741 173.6668 54.9801 63.3389 -176.6134 -57.4041 -47.1018 72.9459 -167.8448 -176.8297 -56.7819 62.4273 59.8436 -176.6561 -59.2671 -178.8208 -55.3205 62.0685 -59.3501 64.1503 -178.4608 -34.9867 -155.3024 84.2233 -161.0395 78.6448 -41.8295 79.333 -40.9827 -161.457 177.6895 -52.6939 61.5667 54.0379 -176.3454 -62.0849 -63.7792 65.8374 -179.9021 -174.5314 63.2348 -51.5276 -52.5814 -174.8152 70.4224 66.9326 -55.3012 -170.0636 -56.0649 -177.0173 64.5609 176.0378 55.0855 -63.3363 59.6306 -61.3218 -179.7436 51.0347 -72.2193 170.6603 179.0722 55.8182 -61.3022 -63.691 173.0551 55.9346 -99.9397 141.2021 19.7034 19.9213 -98.9369 139.5644 145.4749 26.6167 -94.8819 -116.4463 63.4385 119.1465 -60.9687 0.1116 179.9965 61.5699 -111.8199 -175.539 11.0712 -59.6658 126.9444 74.8073 -49.9476 -165.6313 -43.5281 -168.283 76.0333 -162.9597 72.2854 -43.3983 -170.7225 -50.4164 70.2362 -53.0934 67.2126 -172.1347 66.0157 -173.6782 -53.0255 -53.8998 69.8361 -175.1581 67.9779 -168.2862 -53.2805 -177.4138 -53.6779 61.3278 9.1456 131.6188 -111.4515 129.9814 -107.5454 9.3843 -110.774 11.6993 128.6289 177.3194 54.4854 -65.2934 -62.6019 174.5641 54.7852 54.1231 -68.7108 171.5103 179.3696 -61.2598 59.8189 -7.1169 112.2537 -126.6676 5.932 179.2263 -166.9714 6.3228 57.9033 -63.2839 176.4688 -176.4104 62.4025 -57.8449 -62.6059 176.2069 55.9596 136.5924 -99.1165 18.7122 -43.2924 80.9986 -161.1727 144.1696 -40.4422 -92.8103 82.5779 25.1097 -159.5021 -174.9804 9.5354 11.3027 -164.1814</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="200">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">348</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 24310 NPrTT= 121920 LenC2= 21315 LenP2D= 66404.</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= 324 RedAO= T EigKep= 6.51D-04 NBF= 324</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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 13 out of a maximum of 348</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="168">0.00159 0.00217 0.00243 0.00257 0.00428 0.00486 0.00518 0.00579 0.00594 0.00732 0.00829 0.01148 0.01271 0.01342 0.01363 0.01418 0.01459 0.01845 0.01975 0.02208 0.02354 0.02689 0.02767 0.02883 0.03212 0.03354 0.03477 0.03614 0.03869 0.04159 0.04282 0.04449 0.04578 0.04680 0.04725 0.04834 0.04868 0.04910 0.04961 0.05083 0.05160 0.05171 0.05210 0.05278 0.05396 0.05474 0.05508 0.05587 0.05639 0.05760 0.05925 0.05996 0.06362 0.06486 0.06731 0.06866 0.06907 0.06963 0.07176 0.07207 0.07330 0.07404 0.07788 0.08077 0.08248 0.08268 0.08665 0.08914 0.09109 0.09296 0.09678 0.09957 0.10066 0.10503 0.10649 0.11167 0.11881 0.12237 0.12903 0.13778 0.14482 0.14912 0.15228 0.15683 0.15888 0.15966 0.15985 0.15998 0.16000 0.16000 0.16005 0.16023 0.16048 0.16094 0.16127 0.16174 0.16496 0.17432 0.17963 0.19100 0.19511 0.20119 0.20891 0.21618 0.22842 0.24360 0.24635 0.24967 0.25430 0.25884 0.26076 0.26683 0.26716 0.26880 0.27153 0.27488 0.27585 0.27664 0.27921 0.28675 0.28886 0.29077 0.29199 0.29562 0.29672 0.30168 0.31113 0.32017 0.32495 0.33259 0.33559 0.33578 0.33627 0.33808 0.33964 0.34025 0.34074 0.34117 0.34134 0.34147 0.34171 0.34187 0.34216 0.34223 0.34237 0.34259 0.34263 0.34272 0.34288 0.34302 0.34324 0.34351 0.34373 0.34399 0.34467 0.34553 0.34636 0.34694 0.34882 0.34975 0.35505 0.38135 0.42359 0.43974 0.53315 0.54083 0.88473 0.91353</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.08250450D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00140003 0.00000167 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000112 0.00000046 0.00000046</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="383">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="383">2.80258 1.87353 2.76881 2.76278 2.38095 2.39787 2.95764 3.01477 2.92524 2.93388 2.91818 2.92206 2.10219 2.95878 2.92446 2.09773 2.99872 2.93537 2.10486 2.94470 2.92383 2.90637 2.94838 2.95038 2.94001 2.09929 2.09511 2.09135 2.08960 2.95526 2.08573 2.09176 2.94322 2.09027 2.09451 2.08284 2.08443 2.86721 2.58939 2.10562 2.08291 2.08844 2.08424 2.91271 2.08817 2.09493 2.08854 2.08470 2.08857 2.87882 2.89064 2.09688 2.08626 2.79150 2.06834 2.09018 2.09253 2.07966 2.09969 2.09546 2.08075 1.91062 1.98525 1.73199 1.89352 1.97308 2.03203 1.90612 1.92196 1.97315 1.81154 1.84787 2.09111 1.86614 1.85793 1.89130 1.94312 1.89401 1.95374 1.89886 1.88157 1.94968 1.93567 1.85214 1.99115 1.85499 1.87107 1.94049 1.84184 1.90835 1.81072 1.98043 1.97604 1.85345 1.97360 1.94235 1.91107 1.92794 1.85630 1.93702 1.92169 1.94496 1.87522 1.90183 1.88091 1.96303 1.92027 1.92120 1.90955 1.88706 1.85958 1.81135 1.95887 1.93784 1.94786 1.93575 1.87336 1.96083 1.91067 1.92166 1.91438 1.87577 1.87852 1.87008 1.91445 1.87786 1.95992 1.95202 1.88773 2.00805 2.16211 2.10631 1.95221 1.90886 1.90150 1.86796 1.90149 1.93196 1.95887 1.93353 1.94632 1.86362 1.88493 1.87238 1.99949 1.91752 1.87753 1.92581 1.88481 1.85192 1.92212 1.98207 1.92054 1.88139 1.87570 1.87837 2.11411 2.11343 2.05565 1.92929 1.93497 1.94766 1.88289 1.90034 1.86635 2.15102 2.08472 2.04500 2.13071 2.13192 2.01892 1.91559 1.95026 1.91223 1.87182 1.90394 1.90917 1.94308 1.95974 1.84585 1.90208 1.90819 1.90353 0.99397 2.94613 -1.20627 1.31054 -2.90642 -0.79262 0.94821 -1.18992 3.01904 3.11480 0.82210 -1.13094 -1.03920 2.95128 0.99825 1.09784 -1.19486 3.13529 1.28061 -0.69125 -2.84285 -0.74536 -2.71722 1.41437 -2.93486 1.37647 -0.77513 0.97004 -1.10397 3.09305 2.90394 0.82993 -1.25624 -1.19776 3.01141 0.92524 1.14849 -3.05330 -0.96913 -0.76176 1.31963 -2.87939 -3.01360 -0.93221 1.15196 1.03356 -3.09371 -1.02565 -3.10546 -0.94954 1.11852 -0.99308 1.16284 -3.05228 -0.63555 -2.74134 1.44508 -2.85658 1.32081 -0.77595 1.31016 -0.79564 -2.89241 3.07067 -0.97010 1.05627 0.92116 -3.11961 -1.09323 -1.15640 1.08602 3.11239 -3.05139 1.10042 -0.96140 -0.93146 -3.06283 1.15853 1.15628 -0.97509 -3.03692 -0.94607 -3.04223 1.15280 3.12451 1.02835 -1.05981 1.06658 -1.02958 -3.11774 0.96533 -1.16821 3.07078 -3.09799 1.05165 -0.99254 -1.04930 3.10034 1.05614 -1.71947 2.43184 0.38223 0.32265 -1.80923 2.42435 2.47712 0.34525 -1.70436 -2.61509 0.52529 1.49094 -1.65186 -0.56706 2.57332 1.07856 -1.93916 -3.06831 0.19716 -1.02963 2.23584 1.32053 -0.85860 -2.86711 -0.74235 -2.92149 1.35319 -2.82573 1.27832 -0.73019 -2.92863 -0.81684 1.28989 -0.87433 1.23746 -2.93899 1.19801 -2.97339 -0.86665 -0.97048 1.16912 -3.09545 1.13132 -3.01227 -0.99366 -3.11854 -0.97894 1.03967 0.18457 2.28778 -1.86926 2.29778 -1.88220 0.24395 -1.89748 0.20572 2.33187 3.06137 0.97097 -1.11866 -1.09255 3.10024 1.01061 0.94488 -1.14552 3.04804 3.07422 -1.09095 0.97899 -0.18694 1.93107 -2.28216 0.11047 -3.10841 -2.90059 0.16371 0.98339 -1.10378 3.10099 -3.12504 1.07098 -1.00744 -1.10809 3.08792 1.00951 1.93648 -2.27253 -0.15374 -1.20390 0.87028 2.98907 2.55202 -0.64982 -1.61287 1.46848 0.40663 -2.79520 -3.07348 0.12840 0.14376 -2.93755</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="383">2.80247 1.87350 2.76853 2.76258 2.38118 2.39775 2.95781 3.01466 2.92530 2.93385 2.91812 2.92208 2.10215 2.95902 2.92452 2.09785 2.99834 2.93566 2.10500 2.94475 2.92370 2.90642 2.94839 2.95044 2.94019 2.09946 2.09523 2.09134 2.08971 2.95585 2.08577 2.09192 2.94313 2.09051 2.09457 2.08273 2.08448 2.86739 2.58928 2.10573 2.08296 2.08856 2.08427 2.91287 2.08825 2.09499 2.08856 2.08482 2.08867 2.87888 2.89072 2.09680 2.08644 2.79199 2.06837 2.08992 2.09262 2.07998 2.09965 2.09555 2.08096 1.91100 1.98515 1.73221 1.89359 1.97328 2.03185 1.90616 1.92166 1.97333 1.81117 1.84792 2.09099 1.86605 1.85831 1.89143 1.94312 1.89441 1.95363 1.89878 1.88122 1.94965 1.93581 1.85203 1.99120 1.85511 1.87087 1.94026 1.84138 1.90868 1.81061 1.98071 1.97613 1.85377 1.97338 1.94229 1.91106 1.92793 1.85627 1.93679 1.92212 1.94476 1.87510 1.90196 1.88090 1.96287 1.92045 1.92098 1.90973 1.88703 1.85962 1.81124 1.95976 1.93720 1.94785 1.93548 1.87347 1.96069 1.91088 1.92204 1.91424 1.87576 1.87820 1.87004 1.91516 1.87747 1.95977 1.95151 1.88811 2.00816 2.16235 2.10601 1.95218 1.90850 1.90175 1.86817 1.90146 1.93191 1.95905 1.93330 1.94640 1.86335 1.88491 1.87261 1.99981 1.91734 1.87767 1.92570 1.88471 1.85182 1.92224 1.98210 1.92059 1.88132 1.87572 1.87823 2.11437 2.11348 2.05532 1.92926 1.93526 1.94728 1.88325 1.90005 1.86642 2.15096 2.08514 2.04462 2.13087 2.13188 2.01869 1.91592 1.94935 1.91229 1.87222 1.90464 1.90863 1.94309 1.95983 1.84572 1.90242 1.90801 1.90335 0.99393 2.94562 -1.20675 1.31164 -2.90532 -0.79163 0.95001 -1.18865 3.02056 3.11498 0.82259 -1.13073 -1.03909 2.95171 0.99839 1.09777 -1.19462 3.13524 1.27992 -0.69126 -2.84307 -0.74620 -2.71738 1.41399 -2.93519 1.37681 -0.77500 0.97047 -1.10353 3.09335 2.90460 0.83060 -1.25571 -1.19745 3.01174 0.92543 1.14813 -3.05402 -0.96966 -0.76253 1.31850 -2.88032 -3.01394 -0.93291 1.15145 1.03286 -3.09445 -1.02656 -3.10662 -0.95074 1.11715 -0.99388 1.16199 -3.05330 -0.63621 -2.74240 1.44372 -2.85707 1.31993 -0.77714 1.30954 -0.79665 -2.89372 3.07101 -0.96959 1.05655 0.92148 -3.11913 -1.09299 -1.15555 1.08703 3.11317 -3.05192 1.10001 -0.96178 -0.93190 -3.06315 1.15825 1.15547 -0.97578 -3.03757 -0.94589 -3.04211 1.15314 3.12448 1.02825 -1.05968 1.06669 -1.02954 -3.11747 0.96542 -1.16837 3.07058 -3.09778 1.05161 -0.99262 -1.04904 3.10035 1.05612 -1.71953 2.43157 0.38134 0.32210 -1.81000 2.42296 2.47691 0.34481 -1.70542 -2.61606 0.52282 1.48981 -1.65450 -0.56832 2.57055 1.07783 -1.94038 -3.06912 0.19585 -1.03048 2.23449 1.32185 -0.85724 -2.86562 -0.74129 -2.92038 1.35443 -2.82464 1.27946 -0.72892 -2.92818 -0.81639 1.29023 -0.87352 1.23828 -2.93829 1.19878 -2.97261 -0.86599 -0.97098 1.16887 -3.09557 1.13113 -3.01221 -0.99346 -3.11873 -0.97888 1.03987 0.18539 2.28936 -1.86766 2.29960 -1.87961 0.24655 -1.89571 0.20826 2.33443 3.06112 0.97104 -1.11863 -1.09272 3.10039 1.01072 0.94425 -1.14582 3.04769 3.07496 -1.09033 0.97968 -0.18567 1.93222 -2.28096 0.11095 -3.10817 -2.90067 0.16339 0.98330 -1.10449 3.10025 -3.12521 1.07018 -1.00826 -1.10850 3.08690 1.00845 1.93869 -2.27018 -0.15262 -1.20018 0.87413 2.99169 2.55331 -0.65043 -1.61102 1.46842 0.40861 -2.79513 -3.07479 0.12898 0.14265 -2.93676</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000202 0.000030 0.008151 0.001400</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">-1.423356e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 22 22 22 23 23 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">9 49 17 26 21 24 6 9 11 18 7 13 27 8 14 28 10 12 29 15 21 16 19 20 12 30 31 32 33 15 34 35 17 36 37 38 39 17 23 40 41 42 43 22 44 45 46 47 48 25 24 50 51 24 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4831 0.9914 1.4652 1.462 1.2599 1.2689 1.5651 1.5953 1.548 1.5525 1.5442 1.5463 1.1124 1.5657 1.5476 1.1101 1.5869 1.5533 1.1138 1.5583 1.5472 1.538 1.5602 1.5613 1.5558 1.1109 1.1087 1.1067 1.1058 1.5639 1.1037 1.1069 1.5575 1.1061 1.1084 1.1022 1.103 1.5173 1.3702 1.1142 1.1022 1.1052 1.1029 1.5413 1.105 1.1086 1.1052 1.1032 1.1052 1.5234 1.5297 1.1096 1.104 1.4772 1.0945 1.1061 1.1073 1.1005 1.1111 1.1089 1.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="122">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">9 17 6 6 6 9 9 11 5 5 5 7 7 13 6 6 6 8 8 14 7 7 7 10 10 12 1 1 1 5 5 15 8 8 8 16 16 19 5 5 5 12 12 30 8 8 8 11 11 32 6 6 6 15 15 34 7 7 7 17 17 36 9 9 9 13 13 38 10 10 17 2 2 2 14 14 16 5 5 5 41 41 42 10 10 10 22 22 44 10 10 10 46 46 47 3 3 9 19 19 19 24 24 50 16 16 24 4 4 22 21 21 21 53 53 54 2 2 2 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">49 26 9 11 18 11 18 18 7 13 27 13 27 27 8 14 28 14 28 28 10 12 29 12 29 29 5 15 21 15 21 21 16 19 20 19 20 20 12 30 31 30 31 31 11 32 33 32 33 33 15 34 35 34 35 35 17 36 37 36 37 37 13 38 39 38 39 39 17 23 23 14 16 40 16 40 40 41 42 43 42 43 43 22 44 45 44 45 45 46 47 48 47 48 48 9 25 25 24 50 51 50 51 51 24 52 52 22 23 23 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="122">109.4704 113.7464 99.2355 108.4905 113.0491 116.4268 109.2127 110.1201 113.053 103.7934 105.8752 119.8115 106.9219 106.4517 108.3634 111.3324 108.5187 111.9413 108.7965 107.8059 111.7082 110.9055 106.1199 114.0845 106.2828 107.2046 111.1821 105.5294 109.3404 103.7467 113.4704 113.2185 106.195 113.0788 111.2882 109.4964 110.4628 106.358 110.9829 110.1049 111.438 107.442 108.9666 107.7684 112.4732 110.0234 110.0767 109.4091 108.1204 106.546 103.7824 112.235 111.0303 111.604 110.9106 107.3357 112.347 109.4735 110.1032 109.6859 107.4737 107.6315 107.1477 109.69 107.5936 112.2951 111.8426 108.1591 115.053 123.8796 120.6827 111.8535 109.3695 108.9477 107.0264 108.9475 110.6932 112.2348 110.783 111.5156 106.7775 107.9987 107.2792 114.5625 109.8656 107.5744 110.3406 107.9915 106.1072 110.1296 113.5643 110.039 107.7959 107.4699 107.6225 121.1294 121.0907 117.7799 110.5403 110.8656 111.5925 107.8816 108.8817 106.9338 123.2445 119.4455 117.1698 122.0806 122.1501 115.6755 109.7555 111.7419 109.5625 107.2474 109.0879 109.3872 111.3302 112.2848 105.7593 108.9809 109.3313 109.0643</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="199">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="199">49 49 49 26 26 26 17 17 17 9 9 9 11 11 11 18 18 18 6 6 6 11 11 11 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 9 9 9 11 11 11 5 5 5 13 13 13 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 14 14 14 28 28 28 6 6 6 8 8 8 28 28 28 7 7 7 12 12 12 29 29 29 7 7 7 10 10 10 29 29 29 1 1 1 5 5 5 21 21 21 1 1 5 5 15 15 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 5 5 5 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 10 10 10 23 23 23 10 10 17 17 10 10 10 44 44 44 45 45 45 3 3 3 9 9 9 19 19 50 50 51 51 16 16 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="199">1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="199">9 9 9 17 17 17 26 26 26 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="199">5 15 21 14 16 40 56 57 58 7 13 27 7 13 27 7 13 27 1 15 21 1 15 21 1 15 21 12 30 31 12 30 31 12 30 31 41 42 43 41 42 43 41 42 43 8 14 28 8 14 28 8 14 28 15 34 35 15 34 35 15 34 35 10 12 29 10 12 29 10 12 29 17 36 37 17 36 37 17 36 37 16 19 20 16 19 20 16 19 20 11 32 33 11 32 33 11 32 33 13 38 39 13 38 39 13 38 39 3 25 3 25 3 25 17 23 17 23 17 23 22 44 45 22 44 45 22 44 45 46 47 48 46 47 48 46 47 48 8 32 33 8 32 33 8 32 33 9 38 39 9 38 39 9 38 39 2 16 40 2 16 40 2 16 40 2 14 40 2 14 40 24 52 24 52 24 50 51 24 50 51 24 50 51 53 54 55 53 54 55 4 23 4 23 4 23 4 22 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="199">56.9503 168.8008 -69.114 75.0885 -166.5257 -45.4136 54.3287 -68.1773 172.9782 178.4649 47.1028 -64.7979 -59.5419 169.096 57.1954 62.9018 -68.4603 179.639 73.3736 -39.6058 -162.8832 -42.7058 -155.6852 81.0374 -168.1549 78.8657 -44.4118 55.5794 -63.2527 177.2186 166.3835 47.5514 -71.9773 -68.6268 172.541 53.0124 65.8039 -174.9411 -55.5271 -43.6458 75.6093 -164.9768 -172.6666 -53.4115 66.0024 59.2184 -177.2567 -58.7655 -177.9296 -54.4047 64.0865 -56.8991 66.6259 -174.8829 -36.4142 -157.0673 82.7968 -163.6698 75.6771 -44.4589 75.0664 -45.5867 -165.7226 175.9364 -55.5826 60.5201 52.7786 -178.7404 -62.6377 -66.2569 62.2241 178.3267 -174.8316 63.0497 -55.0843 -53.3686 -175.4873 66.3787 66.2501 -55.8686 -174.0026 -54.2061 -174.3071 66.0503 179.021 58.92 -60.7226 61.1104 -58.9907 -178.6332 55.3095 -66.9335 175.9427 -177.5018 60.2552 -56.8686 -60.1206 177.6364 60.5126 -98.5184 139.3342 21.9001 18.4862 -103.6612 138.9048 141.9288 19.7814 -97.6527 -149.8334 30.0972 85.4246 -94.6448 -32.4903 147.4403 61.7969 -111.1054 -175.8014 11.2962 -58.9934 128.1042 75.661 -49.1941 -164.2733 -42.5338 -167.3889 77.5319 -161.9026 73.2423 -41.8369 -167.7983 -46.8017 73.9055 -50.0954 70.9012 -168.3916 68.6409 -170.3625 -49.6552 -55.6042 66.9855 -177.3563 64.8197 -172.5906 -56.9324 -178.6789 -56.0892 59.5689 10.5752 131.08 -107.1006 131.6531 -107.842 13.9774 -108.7177 11.7871 133.6065 175.4034 55.6324 -64.0944 -62.5985 177.6305 57.9037 54.1377 -65.6333 174.6399 176.1396 -62.5071 56.0922 -10.7109 110.6424 -130.7583 6.3297 -178.0988 -166.1917 9.3799 56.3443 -63.2418 177.6739 -179.0514 61.3625 -57.7218 -63.4891 176.9247 57.8404 110.9521 -130.2061 -8.8084 -68.9785 49.8633 171.261 146.2197 -37.2317 -92.4109 84.1377 23.2984 -160.153 -176.0975 7.3565 8.2369</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="199">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="3.4653"
                                 y3="-0.4091"
                                 z3="1.9704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.1981"
                                 y3="2.7244"
                                 z3="0.1208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.7909"
                                 y3="0.3105"
                                 z3="-0.1807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.3091"
                                 y3="-1.5112"
                                 z3="1.6784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.3197"
                                 y3="-0.2830"
                                 z3="-0.2219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.3092" y3="0.7479" z3="0.3370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.0417"
                                 y3="0.7181"
                                 z3="-0.3883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6667"
                                 y3="-0.7136"
                                 z3="-0.2333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="3.5601" y3="0.0806" z3="0.6364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.0856"
                                 y3="-0.8036"
                                 z3="-0.9047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.7134"
                                 y3="-1.6806"
                                 z3="-0.0140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.3288"
                                 y3="-1.8161"
                                 z3="-0.6758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.1000"
                                 y3="2.0528"
                                 z3="0.3490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.9936"
                                 y3="1.8083"
                                 z3="0.1347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.5398"
                                 y3="1.6247"
                                 z3="0.6956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.9281"
                                 y3="0.3092"
                                 z3="-0.2521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.3936"
                                 y3="1.7124"
                                 z3="-0.4806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.6393"
                                 y3="-0.0781"
                                 z3="-1.7294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.7727"
                                 y3="-2.1857"
                                 z3="-0.7101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.0076"
                                 y3="-0.6060"
                                 z3="-2.4408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.8715"
                                 y3="-0.4440"
                                 z3="0.1327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.3163"
                                 y3="-2.4004"
                                 z3="0.6889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.9685"
                                 y3="0.0703"
                                 z3="0.5669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.3011"
                                 y3="-1.3064"
                                 z3="1.0059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.0084"
                                 y3="-1.9392"
                                 z3="0.0320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.6639"
                                 y3="4.0176"
                                 z3="-0.1167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.1038"
                                 y3="0.5029"
                                 z3="1.3920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.1268"
                                 y3="0.9306"
                                 z3="-1.4486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.8140"
                                 y3="-0.8686"
                                 z3="0.8472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.5816"
                                 y3="-1.8962"
                                 z3="1.0526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.3642"
                                 y3="-2.4638"
                                 z3="-0.4130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.4407"
                                 y3="-1.8163"
                                 z3="-1.7646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.0619"
                                 y3="-2.8027"
                                 z3="-0.4052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.7097"
                                 y3="2.7607"
                                 z3="1.0875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.0729"
                                 y3="2.5474"
                                 z3="-0.6286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.5324"
                                 y3="2.7753"
                                 z3="-0.0915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.0634"
                                 y3="1.7570"
                                 z3="1.2303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.2186"
                                 y3="2.1021"
                                 z3="-0.0195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.8066"
                                 y3="1.9892"
                                 z3="1.6947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.3645"
                                 y3="1.9111"
                                 z3="-1.5579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.1257"
                                 y3="0.8823"
                                 z3="-1.9278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.3090"
                                 y3="-0.8589"
                                 z3="-2.1033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.7483"
                                 y3="-0.1141"
                                 z3="-2.3612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.1034"
                                 y3="-3.0091"
                                 z3="-0.9787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.6209"
                                 y3="-2.2652"
                                 z3="-1.4069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.0110"
                                 y3="-0.5071"
                                 z3="-2.8733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.4456"
                                 y3="0.2815"
                                 z3="-2.7411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.5300"
                                 y3="-1.4646"
                                 z3="-2.9261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.3056"
                                 y3="-1.3649"
                                 z3="1.9647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.5255"
                                 y3="-2.4039"
                                 z3="1.4451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.8380"
                                 y3="-3.3627"
                                 z3="0.7321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.5430"
                                 y3="0.8662"
                                 z3="1.0273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.6027"
                                 y3="-2.4566"
                                 z3="0.9014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.5442"
                                 y3="-2.3069"
                                 z3="-0.8836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.0748"
                                 y3="-2.1849"
                                 z3="-0.0135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.2905"
                                 y3="4.1353"
                                 z3="-1.1393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.8917"
                                 y3="4.2636"
                                 z3="0.6179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.4745"
                                 y3="4.7392"
                                 z3="0.0254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a26 a58" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 32 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.2329999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H32O4/c1-13(23)22(25)10-7-17-15-12-19(26-4)18-11-14(24)5-8-20(18,2)16(15)6-9-21(17,22)3/h11,15-17,19,25H,5-10,12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,20,18,26,22,12,13,19,11,15,23,14,21,24,7,8,6,16,17,10,5,9,3,4,1,2/CRV:11.3,13.3,14.3,18.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCC3CCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8;s5;s8s11;s6;s7;s9s13;s10;s2s14s16;s5;s10;s10;s3s9;s19;s16;s4s22s23;s21;s2;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s18;s18;s19;s19;s20;s20;s20;s1;s22;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3792469 0.1228456 0.1064296</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-9.97059 -9.96169 -9.95882 -9.93731 -9.93240 -9.92523 -9.92392 -9.91446 -9.90886 -9.90877 -9.90660 -9.90512 -9.90145 -9.90110 -9.89977 -9.89663 -9.89525 -9.89495 -9.89375 -9.88957 -9.88668 -0.98375 -0.96483 -0.96394 -0.95329 -0.80825 -0.78828 -0.74037 -0.73495 -0.71273 -0.69984 -0.69252 -0.67275 -0.66361 -0.64752 -0.63104 -0.62177 -0.60525 -0.58175 -0.56455 -0.54971 -0.54461 -0.52255 -0.50904 -0.50561 -0.49390 -0.46784 -0.45967 -0.45278 -0.44597 -0.44002 -0.43960 -0.42256 -0.41919 -0.41584 -0.41193 -0.40669 -0.39708 -0.39461 -0.39325 -0.38400 -0.38130 -0.37283 -0.36756 -0.36044 -0.36000 -0.35888 -0.35325 -0.35170 -0.34963 -0.34470 -0.33615 -0.33382 -0.32797 -0.32362 -0.32179 -0.31790 -0.31142 -0.30828 -0.30091 -0.29970 -0.28701 -0.28484 -0.28325 -0.27871 -0.27331 -0.26161 -0.25718 -0.25272 -0.23165 -0.20902 -0.19722 -0.18422</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="226">-0.07590 -0.06900 0.01935 0.02243 0.04976 0.05579 0.06200 0.07322 0.07793 0.08088 0.08360 0.09002 0.09394 0.09571 0.10377 0.10511 0.10980 0.11380 0.11952 0.12328 0.12652 0.12963 0.13263 0.13281 0.13765 0.14218 0.14515 0.14799 0.15174 0.15452 0.15984 0.16103 0.16165 0.16596 0.17088 0.17888 0.18062 0.18312 0.18602 0.18701 0.19517 0.20143 0.20253 0.20763 0.20921 0.21320 0.21648 0.21930 0.22685 0.23042 0.23400 0.23845 0.24220 0.24674 0.24943 0.25611 0.26365 0.26641 0.27386 0.27815 0.28146 0.28563 0.28698 0.28984 0.29633 0.30118 0.30651 0.31640 0.32167 0.32532 0.32628 0.33281 0.33494 0.34147 0.34816 0.35762 0.36260 0.36876 0.36994 0.37749 0.38196 0.38635 0.39291 0.39524 0.41106 0.41413 0.42154 0.42593 0.43172 0.43411 0.44386 0.44960 0.45492 0.45854 0.46713 0.47219 0.47787 0.48751 0.48861 0.49579 0.49994 0.50338 0.51070 0.51431 0.53892 0.54216 0.54826 0.55471 0.55753 0.56762 0.57219 0.57602 0.58208 0.58560 0.59723 0.60887 0.61475 0.62480 0.63221 0.64661 0.65735 0.66459 0.68322 0.68978 0.69414 0.72382 0.73482 0.75927 0.78617 0.79688 0.80498 0.82116 0.83641 0.84347 0.85281 0.86700 0.87588 0.87975 0.88617 0.89576 0.90925 0.91222 0.91847 0.92868 0.94270 0.95049 0.96472 0.96783 0.97376 0.98471 0.99246 0.99937 1.00785 1.02521 1.03167 1.04363 1.04898 1.06638 1.07049 1.07535 1.07826 1.09157 1.10147 1.10659 1.12075 1.12883 1.13617 1.15293 1.15485 1.16262 1.16816 1.17429 1.17612 1.20435 1.21378 1.22029 1.23323 1.24192 1.25582 1.27289 1.28242 1.28450 1.31026 1.32857 1.35310 1.36103 1.36748 1.37606 1.39642 1.43265 1.45890 1.48148 1.49982 1.56458 1.62749 1.66679 1.69965 1.72114 1.83335 1.84227 22.38621 22.45030 22.52564 22.53948 22.56264 22.60162 22.60519 22.61322 22.61439 22.63139 22.64611 22.65174 22.66502 22.67874 22.68621 22.70030 22.71151 22.73011 22.74537 22.76935 22.77332 22.78782 41.54722 41.57114 41.57813 41.59029</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="324">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                           </atom>
                           <atom elementType="O"
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                                 x3="5.607438"
                                 y3="0.083073"
                                 z3="-0.812515">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.294579"
                                 y3="-1.451542"
                                 z3="1.889211">
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                                 y3="-0.326358"
                                 z3="-0.32666">
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                           <atom elementType="C"
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                           <atom elementType="C"
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                                 y3="-0.017927"
                                 z3="-1.804463">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-2.133185"
                                 z3="-0.71569">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.090436"
                                 y3="-0.515943"
                                 z3="-2.473348">
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                           </atom>
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                                 x3="4.931941"
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                                 x3="-3.346303"
                                 y3="-2.367374"
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                           </atom>
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                                 id="a24"
                                 x3="-4.299056"
                                 y3="-1.244708"
                                 z3="1.1301">
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                           </atom>
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                                 x3="5.392633"
                                 y3="-1.964004"
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                              </property>
                           </atom>
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                                 id="a26"
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                                 y3="4.099764"
                                 z3="-0.192456">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
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                           </atom>
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                                 id="a28"
                                 x3="0.129687"
                                 y3="0.963315"
                                 z3="-1.49394">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.768491"
                                 y3="-0.916541"
                                 z3="0.773547">
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                           </atom>
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                                 x3="1.578312"
                                 y3="-2.012398"
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.361515"
                                 y3="-2.5064"
                                 z3="-0.682834">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.424324"
                                 y3="-1.643086"
                                 z3="-1.981236">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.110462"
                                 y3="-2.791603"
                                 z3="-0.740503">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.770464"
                                 y3="2.707174"
                                 z3="1.139799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.178383"
                                 y3="2.547247"
                                 z3="-0.586339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.520534"
                                 y3="2.805696"
                                 z3="0.002389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.0623"
                                 y3="1.664144"
                                 z3="1.266523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.381718"
                                 y3="1.954735"
                                 z3="0.113219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.856012"
                                 y3="1.739819"
                                 z3="1.806367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.333003"
                                 y3="1.9923"
                                 z3="-1.525704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.26666"
                                 y3="0.922894"
                                 z3="-1.907746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.335042"
                                 y3="-0.818418"
                                 z3="-2.228198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.800042"
                                 y3="0.054962"
                                 z3="-2.435366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.150245"
                                 y3="-2.954661"
                                 z3="-1.017927">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.690372"
                                 y3="-2.175906"
                                 z3="-1.406875">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.114787"
                                 y3="-0.337205"
                                 z3="-2.847843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.467023"
                                 y3="0.343303"
                                 z3="-2.773431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.699121"
                                 y3="-1.410374"
                                 z3="-2.991407">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.22367"
                                 y3="-1.550708"
                                 z3="1.909595">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.508565"
                                 y3="-2.389137"
                                 z3="1.442988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.873203"
                                 y3="-3.333584"
                                 z3="0.803071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.483279"
                                 y3="0.951034"
                                 z3="1.092106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.695674"
                                 y3="-1.921303"
                                 z3="1.536418">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.583236"
                                 y3="-2.715348"
                                 z3="0.392819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.252315"
                                 y3="-2.286554"
                                 z3="-0.133128">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.102919"
                                 y3="4.213874"
                                 z3="-1.297095">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.096765"
                                 y3="4.488664"
                                 z3="0.178635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.884441"
                                 y3="4.681042"
                                 z3="0.261083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a26 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 32 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.2329999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H32O4/c1-13(23)22(25)10-7-17-15-12-19(26-4)18-11-14(24)5-8-20(18,2)16(15)6-9-21(17,22)3/h11,15-17,19,25H,5-10,12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,20,18,26,22,12,13,19,11,15,23,14,21,24,7,8,6,16,17,10,5,9,3,4,1,2/CRV:11.3,13.3,14.3,18.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCC3CCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8;s5;s8s11;s6;s7;s9s13;s10;s2s14s16;s5;s10;s10;s3s9;s19;s16;s4s22s23;s21;s2;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s18;s18;s19;s19;s20;s20;s20;s1;s22;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3699136 0.1183788 0.1041768</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= 305 305 305 307 308 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 24310 NPrTT= 121920 LenC2= 21161 LenP2D= 65717.</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= 324 RedAO= T EigKep= 7.13D-04 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 305 306 308 309 310 MxSgAt= 58 MxSgA2= 58.</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">-1156.27384393260</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.48127770466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207433772052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.69169328255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.210415577895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.38734022887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.304353053682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.41285373291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.025513504038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.81515051448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.402296781574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.84511592046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029965405977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.85787340580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012757485338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.85860271932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000729313529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.85862569600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022976676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.85863182037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006124365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.85898612023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000354299864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.85899968256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013562331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.85899893724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000745323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.85899979834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000861105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.85899981737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.85899981830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.85899981837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.85899981843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.85899981846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1156.85899982</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.152621089454e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.901893318327e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.989342937754e+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=      337482 IEndB=      337482 NGot=   939524096 MDV=   939308555</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939308555 LenY=   939203138</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">1.05002229e+00 -3.98817550e-01 -1.48106201e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005109045 0.010334597 0.036858159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030641651 -0.009453123 0.009276570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034918780 0.021802856 -0.012583702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047826069 -0.012506752 0.031348522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009587411 -0.005764481 -0.007079317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008868940 0.004247841 -0.006855213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005009590 -0.008230063 0.006864494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006748959 0.001675987 -0.003768932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002512992 0.019627369 -0.017637758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002657442 -0.002468683 -0.004795971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000268551 -0.000931618 -0.002064049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002788528 0.003726156 -0.000179018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005565998 0.006313328 0.002628001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017735785 -0.010813475 -0.005358883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005006146 0.009951750 0.001263900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015722465 0.009546927 -0.011422533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006745296 -0.012707183 0.004470244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000039899 0.003277705 0.004483826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004433311 0.003821701 -0.001199391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000657481 0.003894962 -0.001147386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012152574 -0.017310556 -0.005244764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002903911 -0.005221609 -0.004499527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005249901 -0.013056840 0.007638051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026830619 0.018681159 -0.014867082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017172422 -0.005534774 0.004065491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007718534 0.022705712 0.005616095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001571356 -0.005225012 0.005541517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001851994 -0.000240459 -0.009643389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002273908 0.001170632 0.007930600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000619195 0.000276822 0.009926128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004517816 -0.006507609 -0.003770968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000517522 0.000293708 -0.007719712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004001911 -0.006141319 0.000976975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003030596 0.004846391 0.002607132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001979437 0.003282265 -0.006330882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000691174 0.005888691 -0.002798175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004584130 -0.002746792 0.005801678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008745938 -0.005612373 0.000074324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004699886 -0.004022566 0.004184745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005445436 0.001070531 -0.012488837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003185043 0.005569579 0.000333578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004950940 -0.005413944 -0.001192751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006299217 -0.000532013 -0.001589053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007126837 -0.002433517 -0.002979881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003224940 0.002277035 -0.004455709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005473242 0.000000611 -0.000671017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004160584 0.006121100 -0.001666498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002330174 -0.005799640 -0.001230043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004051366 -0.018593500 0.001967128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006094675 -0.000158645 0.005779496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002398465 -0.005076026 0.004821424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003326298 0.006618402 0.000520181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006344848 -0.006866729 0.003714260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005536215 -0.003994370 -0.005737606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005041454 -0.001776383 -0.001826815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006140868 0.001262583 -0.008769482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009700700 0.004128210 0.002138394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006249650 0.002725444 0.000743430</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047826069</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009623596</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88908656693</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88909766614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011099210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88910023619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002570052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88959697055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000496734356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88960551552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008544968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88960245355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003061963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88960634743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003893881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88960646317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88960646583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88960646654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88960646650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88960646657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</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">-1156.88960647</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.151038990793e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.831866728591e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.955502032031e+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=      337482 IEndB=      337482 NGot=   939524096 MDV=   939308555</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939308555 LenY=   939203138</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="324">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324</array>
                     <array dataType="xsd:string" dictRef="x:label" size="324">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="324">29.117087 29.117572 29.116574 29.117244 15.955126 15.956494 15.958693 15.957987 15.958487 15.958400 15.958273 15.953563 15.957802 15.956729 15.956711 15.954380 15.956671 15.955601 15.956134 15.956658 15.955374 15.955633 15.957213 15.952522 15.956242 15.955343 2.577895 2.551432 2.462707 2.624775 1.333017 1.417773 1.446282 1.404593 1.478452 1.560935 1.459686 1.464956 1.529503 1.503628 1.491048 1.471933 1.507571 1.395776 1.452253 1.394886 1.452808 1.466140 1.307634 1.346594 1.619664 1.185446 1.250045 1.319909 1.255192 1.188977 1.198665 1.081778 1.203389 1.161345 1.188856 1.287445 1.172527 1.193646 1.373536 1.147805 1.243156 1.381203 1.225872 1.479478 1.309273 1.232044 1.256769 1.317491 1.334660 1.491393 1.295155 1.525857 1.336038 1.502237 1.679575 1.448021 1.301497 1.427466 1.378757 1.453297 1.474119 1.468557 1.493388 1.506685 1.532992 1.857962 1.555727 2.175453 1.563159 2.174966 2.327752 2.330477 1.839966 2.073623 1.453128 1.612890 1.800016 1.154453 1.225300 1.243698 1.393942 1.158874 1.313681 1.286946 1.111904 1.164807 1.175440 1.230803 1.314651 1.338033 1.223645 1.089778 1.305042 1.180369 1.264096 1.156947 1.369655 1.284900 1.459957 1.263824 1.113269 1.512816 1.510428 1.404940 1.338283 1.240430 1.304667 1.293782 1.292259 1.380589 1.373320 1.224662 1.465976 1.452685 1.423502 1.440990 1.436211 1.586672 1.484872 1.316575 1.563461 1.490525 1.428589 1.682006 1.564474 1.502679 1.491059 1.584965 1.398345 1.700545 1.644207 1.813931 1.826691 1.645288 1.694079 1.656136 1.544176 1.425191 1.644754 1.484538 1.836116 1.834179 1.893381 1.735855 1.832938 1.800077 1.630233 1.832048 1.722592 2.175922 2.154116 1.977660 2.371465 2.077737 1.965764 1.947060 2.106578 2.412535 2.052088 2.441189 2.005341 2.338751 2.432616 2.190343 1.971299 2.099011 2.196216 1.961995 2.222212 2.164285 2.088270 2.303179 2.031285 2.036235 2.224299 2.102445 2.244200 2.580977 1.994191 2.223533 2.113386 2.102164 2.191494 2.270509 2.136728 2.135112 2.177697 2.226985 2.135227 2.318376 2.138380 2.064519 2.197251 1.965319 2.335631 2.119314 2.348945 2.146033 2.047228 2.381865 2.474908 2.451693 2.522246 2.503271 2.421760 2.538699 2.428002 2.826687 2.903078 2.630484 2.761780 2.843112 2.794016 2.756203 2.804525 2.700527 2.839210 2.927111 2.962984 2.858937 2.866458 2.921320 2.843986 2.803805 2.957211 2.976120 2.812477 2.879123 2.770469 2.884879 2.799899 2.755716 2.697704 2.799331 2.882534 2.812479 2.806622 2.837376 2.808190 2.776238 2.777446 2.909394 2.727267 2.825540 2.844037 2.876482 2.857496 2.692398 2.798863 2.800890 2.791549 2.774720 2.904682 2.783068 2.806958 2.748497 2.983255 2.822257 3.032424 3.005532 3.009746 3.002866 3.103873 3.064217 3.293568 3.245619 3.382772 3.350160 5.168745 5.145584 5.272297 5.141456 57.417062 57.418103 57.406217 57.403243 57.407891 57.409023 57.398235 57.408374 57.400431 57.400660 57.395653 57.402495 57.399637 57.384649 57.397126 57.389320 57.381462 57.394801 57.396058 57.397866 57.402377 57.400091 105.842542 105.843316 105.843435 105.842380</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.151038990793D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16461.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-10T22:01:42.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="324">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="324">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="324">1.13228 0.85942 0.94246 0.91721 1.33808 1.05717 1.07382 0.51812 0.23856 0.34089 1.13226 0.85945 0.93538 0.91063 1.21049 0.95419 1.29167 0.40055 0.12739 0.42841 1.13249 0.85916 0.97609 0.85475 1.16450 1.25877 0.96396 0.28194 0.34963 0.33253 1.13247 0.85920 0.97451 0.84569 1.06345 1.33851 0.99085 0.25621 0.43517 0.30356 1.17433 0.81381 0.71717 0.55254 0.85600 0.87557 0.85744 -0.04182 -0.02747 -0.12338 1.17428 0.81387 0.71700 0.60672 0.87252 0.86289 0.90507 0.04069 0.03447 0.11087 1.17427 0.81385 0.71562 0.61488 0.87316 0.85520 0.90631 0.05862 0.04890 0.09259 1.17434 0.81393 0.71768 0.61369 0.84695 0.86131 0.90234 -0.00966 0.05768 0.14642 1.17437 0.81369 0.73999 0.53273 0.91345 0.90091 0.74270 -0.00993 0.09770 -0.04420 1.17434 0.81376 0.71537 0.61012 0.86173 0.86263 0.85803 0.01078 -0.10079 -0.06140 1.17424 0.81403 0.71757 0.67021 0.88287 0.88979 0.90949 0.13333 0.14172 0.22949 1.17423 0.81406 0.71816 0.66523 0.86091 0.90338 0.91432 0.09308 0.18597 0.21607 1.17423 0.81414 0.72027 0.62956 0.86600 0.89784 0.92321 0.08607 0.16327 0.31687 1.17422 0.81402 0.72119 0.66374 0.86705 0.91156 0.91162 0.08812 0.20715 0.21530 1.17422 0.81413 0.72083 0.63108 0.89091 0.84740 0.95030 0.13407 0.09570 0.25873 1.17446 0.81369 0.75527 0.43305 0.85334 0.89172 0.81034 -0.03847 -0.18252 0.07314 1.17434 0.81386 0.73657 0.61684 0.84575 0.83244 0.91246 0.09723 0.01681 0.14269 1.17418 0.81421 0.71919 0.74620 0.93000 0.93135 0.87280 0.23863 0.26209 0.16565 1.17424 0.81411 0.71915 0.67091 0.91541 0.88320 0.88372 0.19612 0.17237 0.10252 1.17421 0.81418 0.72254 0.72783 0.93018 0.93008 0.86461 0.26782 0.25011 0.15370 1.17458 0.81362 0.79690 0.30878 0.89203 0.91325 0.67603 0.09750 0.04386 0.16122 1.17418 0.81411 0.72486 0.63348 0.91582 0.91049 0.89126 0.20204 0.18282 0.11833 1.17434 0.81388 0.74584 0.62229 0.87968 0.92106 0.84021 0.17357 0.17724 0.22585 1.17458 0.81384 0.79375 0.33676 0.82793 0.92569 0.73467 0.06014 0.04029 0.12289 1.17414 0.81420 0.72739 0.70382 0.95231 0.88642 0.92659 0.26094 0.15145 0.19938 1.17428 0.81427 0.74890 0.65960 0.94660 0.76708 0.95677 0.20943 0.08700 0.18283 0.51851 0.21654 0.52539 0.23912 0.52034 0.24684 0.52088 0.27755 0.52325 0.24154 0.52177 0.24515 0.52103 0.26362 0.52125 0.24879 0.52195 0.24054 0.52260 0.23091 0.51434 0.23459 0.51361 0.21945 0.51336 0.24652 0.52333 0.24712 0.51549 0.22928 0.51721 0.26597 0.51781 0.24012 0.52058 0.25578 0.51636 0.25937 0.51325 0.24654 0.51945 0.25692 0.51547 0.25703 0.49907 0.17116 0.51480 0.24115 0.51277 0.24399 0.51088 0.18405 0.51567 0.26377 0.51052 0.24513 0.50729 0.22165 0.51950 0.28079 0.52072 0.25645 0.51784 0.23939</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.418012 -0.250397 -0.173834 -0.199627 0.345814 -0.138393 -0.153393 -0.124674 0.138605 0.255430 -0.562750 -0.545402 -0.591461 -0.573981 -0.517376 0.415984 -0.189004 -0.854292 -0.531758 -0.835257 0.122203 -0.567381 -0.573959 0.169462 -0.796644 -0.546755 0.264948 0.235483 0.232819 0.201569 0.235214 0.233072 0.215350 0.229962 0.237510 0.246493 0.251063 0.266945 0.240113 0.229550 0.255229 0.216818 0.242067 0.223634 0.224270 0.240208 0.223634 0.227501 0.329765 0.244050 0.243244 0.305063 0.220568 0.244348 0.271061 0.199707 0.222825 0.242770</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="324">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="324">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="324">1.13237 0.85936 0.94648 0.92935 1.33273 1.04021 1.05819 0.51634 0.25530 0.36958 1.13237 0.85937 0.94134 0.92718 1.20780 0.94936 1.25705 0.42017 0.16369 0.43229 1.13254 0.85912 0.97619 0.87611 1.15525 1.20934 1.00072 0.34127 0.36510 0.28871 1.13255 0.85914 0.97717 0.86616 1.03440 1.33609 0.98968 0.27859 0.44574 0.30937 1.17441 0.81381 0.71922 0.55342 0.83181 0.86831 0.85606 -0.04200 -0.01767 -0.09464 1.17433 0.81389 0.71639 0.61804 0.86267 0.85472 0.90039 0.03643 0.04073 0.10221 1.17430 0.81389 0.71549 0.62207 0.86717 0.85480 0.89991 0.06037 0.03520 0.08712 1.17437 0.81393 0.71768 0.62073 0.84209 0.85964 0.89734 -0.01524 0.05526 0.14773 1.17454 0.81368 0.73701 0.58593 0.88623 0.88091 0.72305 0.01015 0.07358 0.00494 1.17436 0.81376 0.71519 0.61525 0.85690 0.86156 0.85355 0.01590 -0.09126 -0.06198 1.17429 0.81407 0.71748 0.67486 0.87279 0.88097 0.90268 0.15338 0.13895 0.20774 1.17427 0.81409 0.71764 0.67650 0.85528 0.90178 0.90471 0.09524 0.18911 0.19354 1.17428 0.81417 0.72006 0.65159 0.85122 0.89074 0.91998 0.09339 0.16247 0.28385 1.17428 0.81405 0.72166 0.66649 0.85333 0.90374 0.90731 0.07539 0.23535 0.19756 1.17427 0.81414 0.72130 0.65175 0.89131 0.82945 0.94587 0.15604 0.08604 0.23031 1.17449 0.81369 0.75600 0.46036 0.83551 0.89279 0.81088 -0.01936 -0.18176 0.07091 1.17441 0.81388 0.73409 0.64069 0.83330 0.82856 0.89625 0.08773 -0.00276 0.14106 1.17420 0.81423 0.71920 0.74001 0.92681 0.92970 0.86501 0.22802 0.26662 0.16217 1.17428 0.81413 0.71857 0.68115 0.90995 0.87784 0.87497 0.18979 0.15684 0.11420 1.17424 0.81420 0.72133 0.73809 0.92536 0.92420 0.85822 0.26384 0.25033 0.15172 1.17469 0.81367 0.79403 0.37562 0.83740 0.85982 0.73480 0.09834 0.06288 0.10149 1.17424 0.81413 0.72273 0.65895 0.90679 0.90368 0.87602 0.19296 0.18941 0.11332 1.17436 0.81391 0.74522 0.62928 0.86337 0.92487 0.83736 0.17531 0.15841 0.21012 1.17464 0.81387 0.79150 0.35418 0.80004 0.92052 0.73679 0.07108 0.03873 0.12019 1.17419 0.81425 0.72428 0.72654 0.92568 0.87512 0.93814 0.24048 0.15607 0.24911 1.17436 0.81430 0.74776 0.67112 0.96279 0.72975 0.93890 0.20979 0.07617 0.18867 0.51366 0.23002 0.51831 0.26004 0.51486 0.26326 0.51454 0.29806 0.51488 0.27206 0.51643 0.25243 0.51647 0.27356 0.51642 0.26350 0.51608 0.25353 0.51662 0.25578 0.50999 0.24932 0.51070 0.22343 0.51036 0.24998 0.51466 0.27559 0.51093 0.23104 0.51133 0.26302 0.51461 0.26194 0.51613 0.27589 0.51283 0.26575 0.50991 0.25340 0.51461 0.26655 0.51174 0.26033 0.48938 0.17501 0.50859 0.26285 0.50887 0.24952 0.50572 0.18976 0.50039 0.23198 0.50703 0.25796 0.50538 0.23115 0.51231 0.28862 0.51410 0.27809 0.51338 0.24501</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.439909 -0.290624 -0.204364 -0.228877 0.337258 -0.119795 -0.130311 -0.113523 0.109981 0.246765 -0.537217 -0.522163 -0.561740 -0.549171 -0.500473 0.386490 -0.147222 -0.825976 -0.511733 -0.821538 0.147269 -0.552240 -0.532211 0.178461 -0.823859 -0.513610 0.256317 0.221645 0.221879 0.187393 0.213069 0.231135 0.209970 0.220085 0.230387 0.227594 0.240687 0.265872 0.239665 0.209754 0.258026 0.225651 0.223455 0.207978 0.221417 0.236685 0.218836 0.227926 0.335612 0.228553 0.241616 0.304522 0.267633 0.235016 0.263468 0.199063 0.207806 0.241613</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">1.25063934e+00 -1.32077213e-01 -1.28704893e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.1788 -0.3357 -3.2714</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5738</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-209.8983 -139.7187 -164.6198</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.6226 22.9078 0.2483</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-38.4860 31.6936 6.7924 -18.6226 22.9078 0.2483</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">93.0657 40.5048 6.6512 1.1869 0.9798 -43.0524 7.2786 7.6557 3.9454 -21.2381</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11942.8844 -2596.0455 -1288.4053 -373.8846 811.6691 29.5211 1.3530 87.6645 24.7968 -1992.6155 -2109.8388 -673.2104 121.0368 79.9580 1.1647</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1156.8896065</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.861E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.51E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-28.6134318,23.5634115,5.0500203,-13.8454745,17.0314058,0.1845769</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H32O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2506393 -0.1320772 -1.2870489</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.41094051"
                        y3="-0.57859327"
                        z3="1.96298473">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000039729 0.000031691 -0.000047749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000028240 -0.000017224 -0.000041146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000179572 0.000103380 -0.000078989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000106977 0.000052111 0.000022754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000040914 0.000077990 0.000005971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000052224 -0.000007253 0.000008298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000090741 0.000013580 0.000049535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000155473 -0.000030724 -0.000077200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000082124 -0.000124204 0.000054772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000111638 0.000044592 0.000027999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000036014 0.000016024 0.000025556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000029077 -0.000008346 -0.000083709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000205547 0.000051727 0.000096422</array>
                     </property>
                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000165684</scalar>
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               <parameter dictRef="cc:version">
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                  <scalar dataType="xsd:string">10-Sep-2017</scalar>
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               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H32O4)]</scalar>
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               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.41094"
                        y3="-0.57859"
                        z3="1.96299"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.29686"
                        y3="2.71227"
                        z3="0.20668"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.60744"
                        y3="0.08307"
                        z3="-0.81252"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.29458"
                        y3="-1.45154"
                        z3="1.88921"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.33933"
                        y3="-0.32636"
                        z3="-0.32666"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.34015"
                        y3="0.70954"
                        z3="0.28826"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.03086"
                        y3="0.72251"
                        z3="-0.42226"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.65559"
                        y3="-0.70916"
                        z3="-0.31498"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.60806"
                        y3="-0.03735"
                        z3="0.59636"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.11694"
                        y3="-0.75957"
                        z3="-0.93142"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.71354"
                        y3="-1.73781"
                        z3="-0.2153"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.31178"
                        y3="-1.78045"
                        z3="-0.88888"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.16973"
                        y3="2.01108"
                        z3="0.38201"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.96258"
                        y3="1.80599"
                        z3="0.1718"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.60384"
                        y3="1.51262"
                        z3="0.75686"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.91853"
                        y3="0.34728"
                        z3="-0.2259"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.39452"
                        y3="1.75519"
                        z3="-0.43872"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.70177"
                        y3="-0.01793"
                        z3="-1.80446"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.82469"
                        y3="-2.13319"
                        z3="-0.71569"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.09044"
                        y3="-0.51594"
                        z3="-2.47335"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.93194"
                        y3="-0.58666"
                        z3="0.0137"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.3463"
                        y3="-2.36737"
                        z3="0.71567"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.94031"
                        y3="0.1072"
                        z3="0.65496"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.29906"
                        y3="-1.24471"
                        z3="1.1301"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.39263"
                        y3="-1.9640"
                        z3="0.47352"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.06663"
                        y3="4.09976"
                        z3="-0.19246"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.15988"
                        y3="0.37484"
                        z3="1.33371"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.12969"
                        y3="0.96332"
                        z3="-1.49394"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.76849"
                        y3="-0.91654"
                        z3="0.77355"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.57831"
                        y3="-2.0124"
                        z3="0.8526"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.36152"
                        y3="-2.5064"
                        z3="-0.68283"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.42432"
                        y3="-1.64309"
                        z3="-1.98124"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.11046"
                        y3="-2.7916"
                        z3="-0.7405"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.77046"
                        y3="2.70717"
                        z3="1.1398"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.17838"
                        y3="2.54725"
                        z3="-0.58634"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.52053"
                        y3="2.8057"
                        z3="0.00239"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.0623"
                        y3="1.66414"
                        z3="1.26652"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.38172"
                        y3="1.95474"
                        z3="0.11322"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.85601"
                        y3="1.73982"
                        z3="1.80637"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.3330"
                        y3="1.9923"
                        z3="-1.5257"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.26666"
                        y3="0.92289"
                        z3="-1.90775"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.33504"
                        y3="-0.81842"
                        z3="-2.2282"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.80004"
                        y3="0.05496"
                        z3="-2.43537"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.15024"
                        y3="-2.95466"
                        z3="-1.01793"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.69037"
                        y3="-2.17591"
                        z3="-1.40688"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.11479"
                        y3="-0.33721"
                        z3="-2.84784"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.46702"
                        y3="0.3433"
                        z3="-2.77343"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.69912"
                        y3="-1.41037"
                        z3="-2.99141"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.22367"
                        y3="-1.55071"
                        z3="1.9096"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.50856"
                        y3="-2.38914"
                        z3="1.44299"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.8732"
                        y3="-3.33358"
                        z3="0.80307"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.48328"
                        y3="0.95103"
                        z3="1.09211"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.69567"
                        y3="-1.9213"
                        z3="1.53642"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.58324"
                        y3="-2.71535"
                        z3="0.39282"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.25232"
                        y3="-2.28655"
                        z3="-0.13313"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.10292"
                        y3="4.21387"
                        z3="-1.2971"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.09676"
                        y3="4.48866"
                        z3="0.17864"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.88444"
                        y3="4.68104"
                        z3="0.26108"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
               </bondArray>
               <formula concise="C 22 H 32 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.2329999999998</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/C22H32O4/c1-13(23)22(25)10-7-17-15-12-19(26-4)18-11-14(24)5-8-20(18,2)16(15)6-9-21(17,22)3/h11,15-17,19,25H,5-10,12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,20,18,26,22,12,13,19,11,15,23,14,21,24,7,8,6,16,17,10,5,9,3,4,1,2/CRV:11.3,13.3,14.3,18.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCC3CCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8;s5;s8s11;s6;s7;s9s13;s10;s2s14s16;s5;s10;s10;s3s9;s19;s16;s4s22s23;s21;s2;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s18;s18;s19;s19;s20;s20;s20;s1;s22;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13551.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=000165684-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">000165684</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000790 0.000135 0.033468 0.009647</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.357784e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2568.4360900138</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">752</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">C22H32O4</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="-3.372321"
                                 y3="-0.443346"
                                 z3="-2.021994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.505302"
                                 y3="2.494883"
                                 z3="-0.297444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.551835"
                                 y3="0.444366"
                                 z3="0.703348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.262971"
                                 y3="-1.837099"
                                 z3="-1.81523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.309996"
                                 y3="-0.177972"
                                 z3="0.27049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.243733"
                                 y3="0.774063"
                                 z3="-0.366929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.11846"
                                 y3="0.728586"
                                 z3="0.359032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.656124"
                                 y3="-0.741012"
                                 z3="0.307359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.549666"
                                 y3="0.155296"
                                 z3="-0.676763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.105574"
                                 y3="-0.858387"
                                 z3="0.942512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.770004"
                                 y3="-1.627608"
                                 z3="0.214074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.380123"
                                 y3="-1.731681"
                                 z3="0.905358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.991784"
                                 y3="2.119321"
                                 z3="-0.514233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.120064"
                                 y3="1.732871"
                                 z3="-0.259947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.449752"
                                 y3="1.695781"
                                 z3="-0.889179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.979806"
                                 y3="0.173239"
                                 z3="0.209803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.540186"
                                 y3="1.616673"
                                 z3="0.368948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.66758"
                                 y3="0.202209"
                                 z3="1.732675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.73069"
                                 y3="-2.2788"
                                 z3="0.78149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.07871"
                                 y3="-0.560936"
                                 z3="2.474956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.910144"
                                 y3="-0.292821"
                                 z3="-0.091794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.251202"
                                 y3="-2.592935"
                                 z3="-0.634884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.993758"
                                 y3="-0.1581"
                                 z3="-0.650254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.274411"
                                 y3="-1.544676"
                                 z3="-1.075409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.449072"
                                 y3="-1.654791"
                                 z3="-0.510548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.355836"
                                 y3="3.906596"
                                 z3="0.05209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.073832"
                                 y3="0.393475"
                                 z3="-1.398331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.037723"
                                 y3="1.015207"
                                 z3="1.420029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.766948"
                                 y3="-0.991994"
                                 z3="-0.772168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.641178"
                                 y3="-1.946272"
                                 z3="-0.842312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.468032"
                                 y3="-2.339219"
                                 z3="0.699406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.494883"
                                 y3="-1.550436"
                                 z3="1.991061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.018625"
                                 y3="-2.770959"
                                 z3="0.796069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.543533"
                                 y3="2.763682"
                                 z3="-1.290164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.977406"
                                 y3="2.687885"
                                 z3="0.43539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.737897"
                                 y3="2.762648"
                                 z3="-0.129493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.221775"
                                 y3="1.54785"
                                 z3="-1.348022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.205653"
                                 y3="2.205826"
                                 z3="-0.270069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.677304"
                                 y3="1.901704"
                                 z3="-1.948659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.482475"
                                 y3="1.89416"
                                 z3="1.446546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.175288"
                                 y3="1.178395"
                                 z3="1.797558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.352442"
                                 y3="-0.543616"
                                 z3="2.175487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.769355"
                                 y3="0.242107"
                                 z3="2.371471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.004658"
                                 y3="-3.047236"
                                 z3="1.103095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.585325"
                                 y3="-2.349993"
                                 z3="1.483984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.108284"
                                 y3="-0.431628"
                                 z3="2.855412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.505699"
                                 y3="0.344144"
                                 z3="2.738557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.628714"
                                 y3="-1.411848"
                                 z3="3.01807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.244964"
                                 y3="-1.422591"
                                 z3="-1.933751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.420899"
                                 y3="-2.588995"
                                 z3="-1.370985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.719291"
                                 y3="-3.591611"
                                 z3="-0.683491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.59125"
                                 y3="0.635955"
                                 z3="-1.109005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.738469"
                                 y3="-1.630309"
                                 z3="-1.577812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.68763"
                                 y3="-2.450411"
                                 z3="-0.395012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.332693"
                                 y3="-1.903896"
                                 z3="0.096312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.388094"
                                 y3="4.056078"
                                 z3="1.152626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.41508"
                                 y3="4.340386"
                                 z3="-0.343384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.211865"
                                 y3="4.421578"
                                 z3="-0.410945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a26 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 32 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.2329999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H32O4/c1-13(23)22(25)10-7-17-15-12-19(26-4)18-11-14(24)5-8-20(18,2)16(15)6-9-21(17,22)3/h11,15-17,19,25H,5-10,12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,20,18,26,22,12,13,19,11,15,23,14,21,24,7,8,6,16,17,10,5,9,3,4,1,2/CRV:11.3,13.3,14.3,18.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCC3CCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8;s5;s8s11;s6;s7;s9s13;s10;s2s14s16;s5;s10;s10;s3s9;s19;s16;s4s22s23;s21;s2;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s18;s18;s19;s19;s20;s20;s20;s1;s22;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3699136 0.1183788 0.1041768</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= 24310 NPrTT= 121920 LenC2= 21161 LenP2D= 65717.</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= 324 RedAO= T EigKep= 7.13D-04 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 309 311 311 311 311 MxSgAt= 58 MxSgA2= 58.</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">-1156.32138830677</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.51524341171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193855104945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.66594826379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150704852083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.83498437288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.830963890914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.47003744073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.635053067848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.78019837800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.310160937268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.78603735225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005838974253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.87000187557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083964523318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88845306537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018451189802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88899073050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000537665131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88903194108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041210581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88903679891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004857831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88957032859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000533529674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88958220341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011874821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88957715765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005045754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88958289282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005735165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88958311967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000226850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88958312406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88958312442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88958312460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88958312462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1156.88958312</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.151039127958e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.831866971214e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.955502170117e+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=      338026 IEndB=      338026 NGot=   939524096 MDV=   939308011</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939308011 LenY=   939202594</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 939523188 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= 760000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 3.53D+02 9.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 1.13D+02 2.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 2.19D-01 3.72D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.09D-04 7.17D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 6.35D-09 4.70D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 6.73D-13 8.63D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 1.57D-15 2.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 786 with 177 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 242.73 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">290.090 -7.156 239.667 -18.956 7.538 198.431</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">446.962 -40.078 404.084 -74.285 42.867 395.906</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">PT15080.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-10T23:04:52.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-18.77475 -18.76975 -18.76604 -18.73686 -9.99729 -9.97272 -9.97130 -9.96361 -9.94356 -9.93430 -9.92944 -9.92848 -9.91796 -9.91483 -9.91385 -9.91051 -9.90893 -9.90635 -9.90591 -9.90484 -9.89986 -9.89895 -9.89771 -9.89641 -9.89613 -9.89151 -0.96416 -0.94194 -0.94130 -0.92843 -0.80309 -0.78123 -0.73472 -0.73004 -0.70523 -0.69388 -0.68626 -0.66837 -0.65778 -0.64111 -0.62441 -0.61366 -0.60486 -0.57863 -0.56086 -0.54664 -0.53999 -0.51737 -0.50551 -0.49520 -0.48722 -0.46164 -0.45270 -0.44747 -0.44075 -0.43246 -0.42999 -0.41718 -0.41350 -0.40818 -0.40380 -0.39632 -0.39273 -0.39182 -0.38879 -0.38483 -0.37812 -0.36715 -0.36415 -0.35713 -0.35518 -0.35429 -0.35183 -0.34991 -0.34616 -0.34030 -0.33527 -0.32648 -0.32480 -0.32169 -0.31774 -0.31666 -0.30993 -0.30620 -0.30057 -0.29799 -0.28615 -0.28528 -0.28312 -0.27786 -0.27274 -0.26339 -0.25818 -0.25035 -0.22627 -0.21215 -0.20108 -0.18373</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="226">-0.08307 -0.07753 0.01556 0.01923 0.04268 0.05351 0.06085 0.06969 0.07354 0.07836 0.08489 0.08743 0.08903 0.09496 0.10140 0.10370 0.10555 0.10793 0.11638 0.11941 0.12069 0.12244 0.12736 0.12981 0.13260 0.13888 0.14053 0.14514 0.14926 0.15145 0.15282 0.15361 0.15600 0.16306 0.16548 0.16696 0.17189 0.17797 0.18058 0.18907 0.19024 0.19279 0.19505 0.19782 0.20097 0.20726 0.20997 0.21464 0.21690 0.22382 0.22669 0.22957 0.23414 0.23711 0.23752 0.24587 0.25299 0.25845 0.26392 0.27018 0.27370 0.27511 0.27970 0.28384 0.28771 0.29304 0.30201 0.30460 0.31188 0.31401 0.31803 0.32357 0.33164 0.33938 0.34326 0.34939 0.35304 0.35593 0.36198 0.36493 0.36857 0.37588 0.38101 0.38167 0.38871 0.39905 0.40567 0.41109 0.41913 0.42569 0.42969 0.43863 0.44226 0.45036 0.45476 0.46499 0.46914 0.47029 0.47863 0.47942 0.48479 0.49518 0.49875 0.50289 0.51700 0.53050 0.53476 0.54299 0.54726 0.55258 0.56680 0.57003 0.57386 0.58689 0.59135 0.60049 0.60840 0.61417 0.63058 0.64554 0.65706 0.65842 0.66673 0.68414 0.70134 0.72560 0.74045 0.75958 0.77723 0.79647 0.80036 0.81834 0.83624 0.84010 0.84402 0.85451 0.85967 0.86958 0.88254 0.89290 0.89928 0.90720 0.91473 0.92086 0.93363 0.94776 0.95771 0.95850 0.97759 0.98435 0.99098 0.99509 1.00872 1.01536 1.02158 1.02930 1.03302 1.04718 1.05496 1.06052 1.07648 1.08257 1.09379 1.09826 1.10964 1.11937 1.12196 1.13493 1.14343 1.14690 1.15267 1.17029 1.18210 1.18868 1.19525 1.19822 1.20717 1.22070 1.23119 1.26485 1.26917 1.27443 1.29126 1.30177 1.33294 1.34656 1.36781 1.37370 1.39873 1.41763 1.45006 1.46787 1.48952 1.54845 1.61080 1.66324 1.70367 1.72176 1.78574 1.80190 22.37718 22.44642 22.51534 22.52595 22.55972 22.59733 22.60063 22.60352 22.61003 22.62029 22.63364 22.64235 22.65132 22.66870 22.68253 22.69321 22.69933 22.71934 22.73531 22.75624 22.76465 22.77227 41.55148 41.56451 41.56726 41.57199</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.439863 -0.290578 -0.204395 -0.228889 0.337514 -0.119998 -0.130426 -0.113598 0.109553 0.246998 -0.537025 -0.522241 -0.561762 -0.549151 -0.500395 0.386702 -0.147360 -0.825974 -0.512225 -0.821573 0.147466 -0.552084 -0.532228 0.178494 -0.823933 -0.513617 0.256377 0.221709 0.221900 0.187361 0.213043 0.231144 0.209988 0.220095 0.230358 0.227622 0.240663 0.265853 0.239639 0.209778 0.258009 0.225642 0.223450 0.208072 0.221494 0.236677 0.218841 0.227906 0.335600 0.228531 0.241608 0.304540 0.267665 0.235051 0.263483 0.199067 0.207809 0.241615</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.104264 -0.290578 -0.204395 -0.228889 0.337514 0.136379 0.091283 0.108301 0.109553 0.246998 -0.136621 -0.081110 -0.111309 -0.080866 0.005097 0.386702 0.062418 -0.118873 -0.082660 -0.138149 0.147466 -0.081944 -0.227688 0.178494 -0.057733 0.134874</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">-1.26919067e+00 -1.22979255e-02 1.27568054e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.90089547e+02 -7.15609704e+00 2.39667009e+02 -1.89560094e+01 7.53839481e+00 1.98430916e+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">-10.5252 -7.2599 -2.5014 -0.0007 -0.0006 -0.0004 31.4678 35.8824 52.9925</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="168">31.3388 35.8563 52.9867 59.0545 62.5493 80.5610 107.9823 124.3244 137.2502 151.5401 154.9475 181.1695 183.5094 196.0419 200.1823 227.4780 229.9778 246.4942 249.6834 260.5431 270.5010 276.4113 281.8578 317.0410 324.9293 335.3669 336.7335 358.1022 371.3115 376.4984 382.8764 403.3016 412.4807 417.0511 437.6617 456.1859 476.4039 495.1703 520.5612 529.7857 539.8255 569.2795 577.4959 597.1838 608.6788 633.6040 651.5830 676.9718 698.7192 733.0049 770.6774 794.6160 810.7649 814.1348 851.9614 858.6928 888.0701 907.3278 909.4582 917.3125 922.1884 931.9215 937.1104 947.5250 966.0731 983.3680 987.1123 991.5375 1001.9061 1012.7670 1021.7567 1025.5325 1036.0256 1037.9077 1053.0364 1057.7071 1063.2557 1073.7055 1107.6469 1108.9528 1111.8282 1118.8762 1123.5154 1133.4923 1145.7174 1150.7571 1153.4324 1176.9466 1179.9270 1184.2656 1206.5051 1208.8602 1216.7060 1229.7371 1239.8579 1250.8380 1257.6447 1270.3490 1272.7845 1274.5408 1277.3265 1288.5193 1299.6565 1305.1539 1312.2872 1318.9758 1322.7921 1327.9011 1332.7746 1335.5237 1344.0677 1352.5501 1362.9642 1364.4313 1370.1454 1390.3630 1404.0964 1436.9426 1445.4588 1446.6804 1452.6976 1458.0920 1458.2228 1461.1083 1462.8003 1467.1273 1473.2122 1475.8451 1477.1476 1481.0754 1486.8497 1491.6785 1493.6637 1587.4622 1619.0974 1627.2381 2921.2285 2932.4930 2934.2612 2941.8456 2946.7322 2967.3449 2973.1556 2978.3214 2980.5832 2981.8616 2984.6476 2989.5754 2993.2807 2996.1549 3012.2697 3013.6581 3030.6698 3041.0839 3046.3891 3049.5263 3058.5726 3062.5535 3066.2077 3073.1346 3077.5718 3082.1790 3097.3303 3101.8414 3105.7540 3123.0215 3161.6249 3547.5808</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="168">6.5326 4.0507 2.3427 4.0603 4.0529 3.3936 3.6896 3.6907 2.3960 2.3646 2.5954 2.1117 1.8256 1.6305 2.4367 1.4695 1.8837 1.6223 2.1104 2.4341 2.8274 2.8231 2.9334 2.7360 2.5137 2.7647 2.3457 2.1730 2.4598 2.8067 3.5978 3.7026 2.9805 3.1539 3.0065 3.6234 2.9098 3.2523 2.5115 4.4141 3.2081 3.4774 3.2527 3.1518 3.1212 3.5270 3.9590 2.5527 2.8699 3.0392 2.3953 2.0198 2.0152 2.2443 2.3429 2.4345 2.4782 2.6807 2.4989 1.9257 1.7514 1.8220 2.0077 2.0258 2.0143 2.3912 1.7476 2.1181 2.1803 2.2771 2.5465 2.0203 1.9567 2.1349 4.2404 1.9838 2.7281 2.7720 2.0203 1.7501 1.6320 1.9047 2.2852 2.0113 1.5793 1.5974 2.0981 1.8695 1.6950 2.0573 1.9079 1.9742 1.9666 1.5942 1.5008 1.3670 1.6937 1.5145 1.8060 1.4565 1.4560 1.4369 1.3850 1.5114 1.5409 1.4430 1.4751 1.3240 1.4884 1.3090 1.4342 1.4496 1.3259 1.3018 1.6959 1.1949 1.1937 1.1370 1.0820 1.0762 1.0731 1.0639 1.0625 1.0775 1.0812 1.0848 1.0705 1.0705 1.0572 1.0588 1.0587 1.0680 1.0718 10.4281 8.4613 8.1211 1.0802 1.0806 1.0353 1.0641 1.0766 1.0825 1.0673 1.0383 1.0550 1.0461 1.0590 1.0606 1.0568 1.0474 1.0930 1.1013 1.0615 1.1004 1.1026 1.0996 1.0995 1.0952 1.0949 1.0991 1.0975 1.0991 1.1035 1.0990 1.0977 1.0993 1.0907 1.0653</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="168">0.0038 0.0031 0.0039 0.0083 0.0093 0.0130 0.0253 0.0336 0.0266 0.0320 0.0367 0.0408 0.0362 0.0369 0.0575 0.0448 0.0587 0.0581 0.0775 0.0974 0.1219 0.1271 0.1373 0.1620 0.1564 0.1832 0.1567 0.1642 0.1998 0.2344 0.3107 0.3548 0.2988 0.3232 0.3393 0.4443 0.3891 0.4698 0.4010 0.7299 0.5508 0.6640 0.6391 0.6622 0.6813 0.8342 0.9903 0.6893 0.8255 0.9621 0.8382 0.7514 0.7805 0.8764 1.0019 1.0576 1.1515 1.3003 1.2178 0.9547 0.8776 0.9323 1.0388 1.0716 1.1076 1.3624 1.0033 1.2269 1.2895 1.3761 1.5663 1.2519 1.2374 1.3550 2.7704 1.3076 1.8171 1.8828 1.4604 1.2680 1.1886 1.4049 1.6995 1.5225 1.2214 1.2463 1.6446 1.5257 1.3903 1.7000 1.6363 1.6998 1.7153 1.4204 1.3593 1.2601 1.5783 1.4400 1.7238 1.3940 1.3996 1.4056 1.3783 1.5169 1.5635 1.4791 1.5207 1.3755 1.5577 1.3756 1.5265 1.5624 1.4512 1.4279 1.8758 1.3609 1.3865 1.3833 1.3319 1.3270 1.3343 1.3327 1.3311 1.3552 1.3631 1.3757 1.3688 1.3738 1.3592 1.3684 1.3790 1.4001 1.4089 15.4832 13.0687 12.6697 5.4311 5.4751 5.2519 5.4261 5.5079 5.6156 5.5587 5.4266 5.5219 5.4801 5.5582 5.5849 5.5786 5.5400 5.8432 5.8932 5.7443 5.9957 6.0291 6.0246 6.0600 6.0521 6.0650 6.1157 6.1246 6.1518 6.2375 6.2297 6.2383 6.3168 6.4235 7.8992</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="168">3.0684 2.9394 2.5505 1.5599 3.0255 0.7823 4.7010 1.2134 0.1253 0.8363 0.0736 0.3016 0.1995 4.6740 4.4118 2.3684 0.9801 1.3442 3.8790 2.8719 0.7703 19.2497 6.9616 27.9244 12.2349 14.0667 27.4919 40.7762 39.4825 17.2710 12.5026 21.5815 0.7240 3.7412 9.5791 0.8574 0.3705 3.1403 1.9842 6.1151 4.4573 12.0947 10.1581 3.8092 6.5447 2.7508 0.8304 6.3493 3.6899 6.6925 4.0608 2.5349 0.9565 0.7170 3.0800 9.3834 2.2576 34.9017 19.5369 0.8402 9.6802 3.3563 10.7453 14.2724 9.9245 3.0760 5.2411 4.8298 1.6125 1.1615 3.2366 13.1408 26.7665 15.0837 124.4843 8.8894 4.6407 6.2020 9.1477 3.7673 5.2012 7.2664 15.6589 6.7339 6.3723 21.0654 2.9260 12.2714 10.6286 15.3192 47.9401 18.2381 7.0308 11.4719 18.5743 1.4213 13.5266 43.4262 22.0639 11.0591 9.3560 8.3772 13.9896 16.9952 7.9828 4.3132 5.5182 1.3892 0.5936 2.3515 0.9386 2.7654 27.3013 44.4105 3.9436 18.6896 29.3994 2.8706 14.3335 17.2060 4.5082 18.0048 7.4112 13.0438 0.2675 10.8148 4.4845 18.6362 8.9146 6.7588 21.5889 7.6522 4.6620 193.2766 106.9187 171.7986 27.4442 7.1536 80.1243 35.3494 4.9769 17.5463 11.0081 5.0009 17.9605 10.9787 24.0683 38.9563 27.5879 33.8207 53.1508 73.5966 14.8043 31.6009 26.5261 48.8835 28.7037 9.1936 23.1419 33.4698 33.8965 38.2230 15.3042 14.0819 26.7766 11.8420 0.0996 2.9500</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="58">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               </property>
               <property>
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               </property>
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               <property dictRef="cc:multipole">
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                        y3="-2.175906"
                        z3="-1.406875"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.114787"
                        y3="-0.337205"
                        z3="-2.847843"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.467023"
                        y3="0.343303"
                        z3="-2.773431"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.699121"
                        y3="-1.410374"
                        z3="-2.991407"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.22367"
                        y3="-1.550708"
                        z3="1.909595"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.508565"
                        y3="-2.389137"
                        z3="1.442988"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.873203"
                        y3="-3.333584"
                        z3="0.803071"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.483279"
                        y3="0.951034"
                        z3="1.092106"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.695674"
                        y3="-1.921303"
                        z3="1.536418"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.583236"
                        y3="-2.715348"
                        z3="0.392819"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.252315"
                        y3="-2.286554"
                        z3="-0.133128"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.102919"
                        y3="4.213874"
                        z3="-1.297095"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.096765"
                        y3="4.488664"
                        z3="0.178635"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.884441"
                        y3="4.681042"
                        z3="0.261083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.2329999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H32O4/c1-13(23)22(25)10-7-17-15-12-19(26-4)18-11-14(24)5-8-20(18,2)16(15)6-9-21(17,22)3/h11,15-17,19,25H,5-10,12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,20,18,26,22,12,13,19,11,15,23,14,21,24,7,8,6,16,17,10,5,9,3,4,1,2/CRV:11.3,13.3,14.3,18.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCC3CCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8;s5;s8s11;s6;s7;s9s13;s10;s2s14s16;s5;s10;s10;s3s9;s19;s16;s4s22s23;s21;s2;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s18;s18;s19;s19;s20;s20;s20;s1;s22;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
