<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243761</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.33295"
                        y3="-2.14975"
                        z3="1.03173"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.39853"
                        y3="2.19989"
                        z3="-0.0886"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.32963"
                        y3="-0.02399"
                        z3="0.91396"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.27194"
                        y3="-0.86597"
                        z3="0.17997"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.05933"
                        y3="0.4614"
                        z3="-0.07939"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.12891"
                        y3="-0.79882"
                        z3="-0.44321"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.90318"
                        y3="0.3604"
                        z3="0.24779"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.45892"
                        y3="0.08102"
                        z3="0.49847"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.34811"
                        y3="0.5099"
                        z3="-0.33355"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.33053"
                        y3="1.58615"
                        z3="0.67167"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.12341"
                        y3="1.69333"
                        z3="0.18262"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.24618"
                        y3="-1.96379"
                        z3="-0.27257"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.65317"
                        y3="-1.39069"
                        z3="0.03059"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.88739"
                        y3="-2.12032"
                        z3="-0.24353"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.19264"
                        y3="0.81288"
                        z3="-1.5676"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.06396"
                        y3="-0.84237"
                        z3="-0.31427"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.29932"
                        y3="-2.03186"
                        z3="-0.82712"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.11414"
                        y3="1.52795"
                        z3="0.55673"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.33477"
                        y3="0.9924"
                        z3="-1.79483"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.59223"
                        y3="1.02689"
                        z3="0.14631"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.62109"
                        y3="1.5286"
                        z3="0.31555"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.34487"
                        y3="-0.98159"
                        z3="0.06531"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.20613"
                        y3="0.14036"
                        z3="0.48569"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.97697"
                        y3="0.45021"
                        z3="0.17086"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.13553"
                        y3="-0.97975"
                        z3="1.28655"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.04665"
                        y3="-0.5890"
                        z3="-1.53601"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.01353"
                        y3="0.08695"
                        z3="1.32805"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.40545"
                        y3="0.09604"
                        z3="1.61733"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.35617"
                        y3="1.41243"
                        z3="1.7621"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.85988"
                        y3="2.54827"
                        z3="0.51118"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.12671"
                        y3="2.07925"
                        z3="-0.85655"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.64597"
                        y3="2.45879"
                        z3="0.78804"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.13662"
                        y3="-2.18905"
                        z3="-1.34657"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.08094"
                        y3="-2.91774"
                        z3="0.25333"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.34136"
                        y3="-1.4808"
                        z3="-0.83581"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.3372"
                        y3="-2.95208"
                        z3="-0.72299"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.94206"
                        y3="-2.37601"
                        z3="0.83272"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.21348"
                        y3="0.94774"
                        z3="-2.04086"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.72507"
                        y3="0.04529"
                        z3="-2.13424"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.74222"
                        y3="1.75844"
                        z3="-1.69113"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.25169"
                        y3="-1.96472"
                        z3="-1.93642"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.84462"
                        y3="-2.97609"
                        z3="-0.61834"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.92091"
                        y3="1.30064"
                        z3="1.62511"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.71423"
                        y3="2.54645"
                        z3="0.38741"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.34408"
                        y3="0.99879"
                        z3="-2.22263"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.71079"
                        y3="0.35042"
                        z3="-2.42673"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.94126"
                        y3="2.01202"
                        z3="-1.87682"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.1271"
                        y3="2.23644"
                        z3="1.00331"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.86315"
                        y3="1.89234"
                        z3="-0.70407"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.84483"
                        y3="-1.95174"
                        z3="0.0818"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.7940"
                        y3="-2.24923"
                        z3="1.83975"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.30996"
                        y3="0.1839"
                        z3="-0.84215"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.05939"
                        y3="-0.45847"
                        z3="0.78816"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.70316"
                        y3="1.18446"
                        z3="0.54911"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
               </bondArray>
               <formula concise="C21H30O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2228999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,19,15,17,14,21,11,18,10,22,12,20,16,23,6,7,4,13,8,9,5,2,3,1/CRV:10.3,12.3,13.3,14.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s5;s7s10;s4;s1s8s12;s6;s5;s9;s14s16;s9;s9;s2s8;s18;s16;s3s21s22;s20;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11760.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=000243761.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000243761</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="54">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="54">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">13 51 20 23 5 6 12 25 8 10 15 7 14 26 9 11 27 13 20 28 16 18 19 11 29 30 31 32 13 33 34 35 17 36 37 38 39 40 17 22 41 42 21 43 44 45 46 47 24 23 48 49 23 50 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4285 0.9764 1.2119 1.2135 1.565 1.5347 1.5359 1.1207 1.5612 1.5363 1.535 1.5559 1.5367 1.1158 1.5646 1.5456 1.1198 1.5565 1.5176 1.1202 1.5302 1.5543 1.5389 1.5377 1.1045 1.1098 1.1085 1.107 1.5492 1.1028 1.1018 1.1101 1.5303 1.1065 1.1076 1.0959 1.0926 1.1006 1.5042 1.3432 1.1124 1.1102 1.5261 1.1093 1.1072 1.0962 1.0958 1.096 1.5002 1.5161 1.1091 1.1093 1.4756 1.0915 1.0991 1.1016 1.0998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="115">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">13 5 5 5 6 6 12 4 4 4 8 8 10 4 4 4 7 7 14 6 6 6 9 9 11 5 5 5 13 13 20 7 7 7 16 16 18 5 5 5 11 11 29 7 7 7 10 10 31 4 4 4 13 13 33 1 1 1 8 8 12 6 6 6 17 17 36 5 5 5 38 38 39 9 9 17 14 14 14 16 16 41 9 9 9 21 21 43 9 9 9 45 45 46 2 2 8 18 18 18 23 23 48 16 16 23 3 3 21 20 20 20 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">51 6 12 25 12 25 25 8 10 15 10 15 15 7 14 26 14 26 26 9 11 27 11 27 27 13 20 28 20 28 28 16 18 19 18 19 19 11 29 30 29 30 30 10 31 32 31 32 32 13 33 34 33 34 34 8 12 35 12 35 35 17 36 37 36 37 37 38 39 40 39 40 40 17 22 22 16 41 42 41 42 42 21 43 44 43 44 44 45 46 47 46 47 47 8 24 24 23 48 49 48 49 49 23 50 50 21 22 22 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="115">111.8054 110.7844 103.7844 108.1177 119.381 107.114 107.1905 100.5476 107.5329 113.4902 115.0046 109.6817 110.3366 107.8488 111.1089 109.7938 109.717 109.3626 108.987 111.4535 111.8847 107.1901 111.5818 106.9036 107.5164 103.3556 115.5767 108.8822 115.2376 108.5945 105.0139 110.054 107.7526 112.0091 109.9411 107.0431 110.0473 110.1262 110.8844 109.7381 110.2976 110.1555 105.5489 113.7965 109.7703 109.5786 108.9788 108.6983 105.6963 104.7145 111.7098 112.5258 110.8768 111.2912 105.8487 110.5584 111.8863 102.054 107.1737 112.8756 112.3501 110.8624 110.1625 110.4354 109.692 109.7777 105.7867 111.6719 112.5989 110.421 107.3308 106.9753 107.5793 117.1769 122.7715 119.9433 112.6249 110.1375 109.408 108.3031 111.0255 105.0652 113.3546 109.3667 109.6889 108.9234 109.3951 105.8346 111.3704 111.6421 111.4584 107.6172 107.2146 107.3039 121.9312 121.5179 116.4823 111.2794 110.6574 111.1534 109.8008 108.6147 105.1391 123.939 122.2214 113.8384 121.3912 122.5438 116.0428 110.9595 113.2845 111.0059 107.0941 106.1836 107.9731</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="194">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="194">51 51 51 6 6 6 12 12 12 25 25 25 5 5 5 12 12 12 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 10 10 10 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 8 8 8 10 10 10 4 4 4 14 14 14 26 26 26 4 4 4 7 7 7 26 26 26 6 6 6 11 11 11 27 27 27 6 6 6 9 9 9 27 27 27 5 5 5 20 20 20 28 28 28 5 5 13 13 28 28 7 7 18 18 19 19 7 7 7 16 16 16 19 19 19 7 7 7 16 16 16 18 18 18 5 5 5 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 6 6 6 36 36 36 37 37 37 9 9 9 22 22 22 9 9 17 17 9 9 9 43 43 43 44 44 44 2 2 2 8 8 8 18 18 48 48 49 49 16 16 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="194">1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="194">13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="194">8 12 35 8 10 15 8 10 15 8 10 15 7 14 26 7 14 26 7 14 26 13 33 34 13 33 34 13 33 34 13 20 28 13 20 28 13 20 28 11 29 30 11 29 30 11 29 30 38 39 40 38 39 40 38 39 40 9 11 27 9 11 27 9 11 27 17 36 37 17 36 37 17 36 37 16 18 19 16 18 19 16 18 19 10 31 32 10 31 32 10 31 32 1 12 35 1 12 35 1 12 35 2 24 2 24 2 24 17 22 17 22 17 22 21 43 44 21 43 44 21 43 44 45 46 47 45 46 47 45 46 47 7 31 32 7 31 32 7 31 32 1 8 35 1 8 35 1 8 35 16 41 42 16 41 42 16 41 42 14 41 42 14 41 42 23 50 23 50 23 48 49 23 48 49 23 48 49 52 53 54 52 53 54 3 22 3 22 3 22 3 21 3 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="194">-66.1301 53.2441 173.5638 174.1188 -65.2354 57.0885 44.8141 165.4599 -72.2162 -68.7929 51.8529 174.1768 62.0785 -177.6407 -57.004 -177.5121 -57.2314 63.4053 -55.6247 64.656 -174.7073 -31.7455 88.3295 -152.766 -155.6244 -35.5495 83.3551 82.5262 -157.3989 -38.4943 -40.1001 -166.9316 75.2136 -155.2487 77.9199 -39.9349 79.7148 -47.1166 -164.9714 58.5187 -63.8431 179.9432 169.5683 47.2065 -69.0072 -65.7376 171.9007 55.6869 -60.4139 60.4239 -179.3076 -171.9713 -51.1335 69.135 60.3427 -178.8194 -58.5509 -179.6573 -53.9422 63.6896 59.1901 -175.0947 -57.4629 -60.3006 65.4146 -176.9536 -178.1727 60.2206 -56.2728 -59.0049 179.3884 62.8949 60.7157 -60.8911 -177.3845 -51.4006 -171.2742 67.5519 -177.2832 62.8432 -58.3307 65.4268 -54.4468 -175.6207 51.2347 -71.1909 173.1533 176.8794 54.4538 -61.202 -66.2014 171.373 55.7171 143.7173 21.5356 -102.6848 -89.237 148.5812 24.3608 28.1982 -93.9835 141.7961 -27.4729 155.497 -148.0513 34.9187 92.516 -84.5141 46.5273 -137.2642 165.0644 -18.7271 -75.4221 100.7864 166.3802 44.6305 -71.0254 46.4353 -75.3145 169.0296 -71.2286 167.0216 51.3657 -174.3858 -54.0604 65.9259 -53.6713 66.654 -173.3597 65.7739 -173.9008 -53.9145 -53.5634 69.2967 -175.9678 69.144 -167.9959 -53.2605 -174.7388 -51.8787 62.8568 -115.0833 6.2657 130.8059 124.2873 -114.3637 10.1766 6.7498 128.0987 -107.361 52.7708 -68.2403 176.7538 174.6533 53.6421 -61.3637 -69.513 169.4759 54.4701 -47.8122 74.2413 -170.8964 135.8668 -102.0797 12.7826 -0.8311 179.5947 175.2762 -4.298 -55.1236 -177.4913 66.0753 66.8737 -55.494 -171.9274 -177.8805 59.7517 -56.6817 84.0369 -155.464 -33.7897 -98.9198 21.5793 143.2536 -147.2921 34.376 -24.4311 157.2371 90.0358 -88.2961 174.6318 -7.0574 -5.762 172.5487</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="194">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">324</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 20910 NPrTT= 104790 LenC2= 18303 LenP2D= 57768.</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= 300 RedAO= T EigKep= 6.46D-04 NBF= 300</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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 324</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="156">0.00103 0.00191 0.00256 0.00314 0.00437 0.00454 0.00480 0.00525 0.00602 0.00702 0.00963 0.01069 0.01150 0.01277 0.01487 0.01630 0.01991 0.02221 0.02273 0.02746 0.02816 0.02867 0.03249 0.03293 0.03377 0.03565 0.03808 0.03905 0.04108 0.04261 0.04306 0.04603 0.04669 0.04682 0.04750 0.04823 0.04862 0.04884 0.05012 0.05140 0.05197 0.05322 0.05337 0.05392 0.05443 0.05486 0.05539 0.05638 0.05770 0.05798 0.05911 0.05998 0.06143 0.06419 0.07006 0.07086 0.07236 0.07269 0.07698 0.07775 0.07957 0.08055 0.08093 0.08456 0.08510 0.08597 0.08915 0.09334 0.09419 0.10928 0.11440 0.11542 0.11729 0.12674 0.13671 0.14115 0.14478 0.15235 0.15527 0.15843 0.15955 0.15997 0.16000 0.16001 0.16004 0.16007 0.16038 0.16177 0.16297 0.16528 0.17248 0.18539 0.18988 0.19616 0.19964 0.21158 0.21882 0.22611 0.23266 0.24748 0.24935 0.25853 0.26248 0.26371 0.26757 0.27025 0.27517 0.27833 0.28121 0.28368 0.28528 0.28625 0.28700 0.28796 0.29244 0.29301 0.29549 0.30479 0.30800 0.31166 0.31567 0.31599 0.31889 0.32080 0.32346 0.32448 0.32569 0.32617 0.32682 0.32696 0.32709 0.32824 0.32851 0.32893 0.32927 0.32994 0.33202 0.33322 0.33425 0.33481 0.33535 0.33636 0.33758 0.33969 0.33993 0.34146 0.34189 0.34292 0.34533 0.34626 0.35640 0.40604 0.51951 0.54341 0.81240 0.98662</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.85160922D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00055019 0.00000038</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="366">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000041 0.000006 0.004344 0.000550</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">-8.788983e-08</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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">13 51 20 23 5 6 12 25 8 10 15 7 14 26 9 11 27 13 20 28 16 18 19 11 29 30 31 32 13 33 34 35 17 36 37 38 39 40 17 22 41 42 21 43 44 45 46 47 24 23 48 49 23 50 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4765 0.9916 1.2625 1.2698 1.5643 1.5416 1.5474 1.1172 1.5627 1.5462 1.5545 1.5642 1.5442 1.1106 1.5853 1.5576 1.1158 1.5745 1.5355 1.117 1.5402 1.5615 1.5631 1.5523 1.1112 1.1047 1.1065 1.1055 1.5651 1.106 1.1047 1.1019 1.5471 1.1068 1.1099 1.1029 1.1056 1.1029 1.518 1.3726 1.1113 1.1053 1.5423 1.1092 1.1055 1.1046 1.1041 1.1044 1.5227 1.5274 1.1044 1.1095 1.4765 1.0982 1.1088 1.1031 1.1017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">13 5 5 5 6 6 12 4 4 4 8 8 10 4 4 4 7 7 14 6 6 6 9 9 11 5 5 5 13 13 20 7 7 7 16 16 18 5 5 5 11 11 29 7 7 7 10 10 31 4 4 4 13 13 33 1 1 1 8 8 12 6 6 6 17 17 36 5 5 5 38 38 39 9 9 17 14 14 14 16 16 41 9 9 9 21 21 43 9 9 9 45 45 46 2 2 8 18 18 18 23 23 48 16 16 23 3 3 21 20 20 20 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">51 6 12 25 12 25 25 8 10 15 10 15 15 7 14 26 14 26 26 9 11 27 11 27 27 13 20 28 20 28 28 16 18 19 18 19 19 11 29 30 29 30 30 10 31 32 31 32 32 13 33 34 33 34 34 8 12 35 12 35 35 17 36 37 36 37 37 38 39 40 39 40 40 17 22 22 16 41 42 41 42 42 21 43 44 43 44 44 45 46 47 46 47 47 8 24 24 23 48 49 48 49 49 23 50 50 21 22 22 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="115">108.6348 113.6118 103.8558 105.6628 119.5197 106.0227 107.2781 99.5114 107.6979 112.9619 115.5811 109.968 110.7174 108.6997 111.6023 108.8375 110.0645 109.4994 108.1088 113.4161 112.2735 105.3331 112.9085 105.4544 106.6633 104.9965 117.6111 107.0909 115.9928 105.8999 104.3935 108.8931 108.5069 111.7736 109.8671 108.0298 109.7557 111.0343 108.9842 110.392 109.2346 110.1302 106.964 113.6111 109.909 109.5251 108.9824 108.3036 106.2346 104.5862 110.672 113.9794 110.4135 110.3277 106.8986 112.5567 113.7514 102.2422 105.443 111.6892 111.3546 111.3251 110.3693 109.1811 109.3461 109.4498 107.0699 111.9748 112.2053 109.5039 107.202 107.8788 107.8939 117.1423 122.7016 120.1239 112.5876 108.0702 110.8133 108.6984 109.936 106.5101 114.0892 108.4014 109.5434 108.4913 109.15 106.9156 110.7081 112.1189 110.8778 107.3664 107.7014 107.8819 121.2667 121.0552 117.658 111.6573 111.5108 110.5852 108.7248 107.6547 106.4954 124.1089 120.344 115.4836 122.1623 121.7739 116.0073 109.1378 111.7609 109.8549 106.6807 107.7768 111.4773</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="193">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="193">51 51 51 6 6 6 12 12 12 25 25 25 5 5 5 12 12 12 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 10 10 10 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 8 8 8 10 10 10 4 4 4 14 14 14 26 26 26 4 4 4 7 7 7 26 26 26 6 6 6 11 11 11 27 27 27 6 6 6 9 9 9 27 27 27 5 5 5 20 20 20 28 28 28 5 5 13 13 28 28 7 7 18 18 19 19 7 7 7 16 16 16 19 19 19 7 7 7 16 16 16 18 18 18 5 5 5 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 6 6 6 36 36 36 37 37 37 9 9 9 22 22 22 9 9 17 17 9 9 9 43 43 43 44 44 44 2 2 2 8 8 8 18 18 48 48 49 49 16 16 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="193">1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="193">13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="193">8 12 35 8 10 15 8 10 15 8 10 15 7 14 26 7 14 26 7 14 26 13 33 34 13 33 34 13 33 34 13 20 28 13 20 28 13 20 28 11 29 30 11 29 30 11 29 30 38 39 40 38 39 40 38 39 40 9 11 27 9 11 27 9 11 27 17 36 37 17 36 37 17 36 37 16 18 19 16 18 19 16 18 19 10 31 32 10 31 32 10 31 32 1 12 35 1 12 35 1 12 35 2 24 2 24 2 24 17 22 17 22 17 22 21 43 44 21 43 44 21 43 44 45 46 47 45 46 47 45 46 47 7 31 32 7 31 32 7 31 32 1 8 35 1 8 35 1 8 35 16 41 42 16 41 42 16 41 42 14 41 42 14 41 42 23 50 23 50 23 48 49 23 48 49 23 48 49 52 53 54 52 53 54 3 22 3 22 3 22 3 21 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="193">-67.0507 52.8039 172.9741 177.6935 -61.4412 61.1395 46.2654 167.1307 -70.2886 -66.4944 54.3709 176.9516 58.3921 179.9653 -60.805 -178.3872 -56.814 62.4157 -57.2078 64.3653 -176.405 -34.9479 83.9595 -155.5194 -162.8088 -43.9015 76.6196 76.6401 -164.4526 -43.9315 -39.976 -170.6789 72.301 -154.9333 74.3639 -42.6562 78.8227 -51.8802 -168.9003 56.6287 -63.7392 179.0628 166.8143 46.4464 -70.7516 -67.3233 172.3088 55.1108 -60.1141 60.4946 -179.7266 -170.2889 -49.6803 70.0985 60.7651 -178.6262 -58.8474 179.2031 -51.3189 64.378 56.6949 -173.8271 -58.1302 -62.015 67.463 -176.8401 -177.1181 61.2614 -56.1695 -56.3385 -177.959 64.6101 63.2209 -58.3995 -175.8305 -50.4891 -170.0493 68.784 -179.6445 60.7953 -60.3715 64.2637 -55.2965 -176.4633 50.9178 -71.4855 172.1606 -179.3418 58.255 -58.099 -63.9721 173.6247 57.2707 144.0886 19.5321 -101.5614 -84.2738 151.1698 30.0763 30.9683 -93.5881 145.3184 -24.1951 157.421 -149.6385 31.9776 94.2708 -84.1131 47.4822 -134.5834 166.1932 -15.8724 -74.099 103.8354 163.9778 42.9883 -73.3379 45.0293 -75.9602 167.7136 -73.6206 165.3899 49.0637 -176.0625 -56.1885 64.4597 -56.2806 63.5934 -175.7584 63.4974 -176.6287 -55.9805 -53.8842 69.0294 -175.8079 66.3352 -170.7512 -55.5884 -176.4699 -53.5563 61.6064 -114.4388 9.3653 130.6767 126.4791 -109.7168 11.5946 8.5338 132.3379 -106.3508 52.8284 -67.2356 176.4162 175.0421 54.9781 -61.3701 -67.9626 171.9734 55.6252 -49.9555 69.7452 -174.0294 132.0541 -108.2452 7.9801 -4.7588 178.2723 173.116 -3.8528 -54.3361 -176.1909 65.5123 66.6033 -55.2514 -173.5482 -177.2349 60.9103 -57.3864 94.0481 -148.1987 -23.9153 -87.5644 30.1888 154.4722 -150.1835 32.5058 -26.736 155.9533 88.257 -89.0537 178.8675 -3.8105 -4.0302</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="193">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.332953"
                                 y3="-2.149754"
                                 z3="1.031727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.39853"
                                 y3="2.199888"
                                 z3="-0.088595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.329627"
                                 y3="-0.023988"
                                 z3="0.913955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.271937"
                                 y3="-0.865974"
                                 z3="0.179969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.059335"
                                 y3="0.4614"
                                 z3="-0.079385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.128907"
                                 y3="-0.798824"
                                 z3="-0.443209">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a7"
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                                 z3="0.247788">
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                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.458916"
                                 y3="0.081022"
                                 z3="0.498474">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.348107"
                                 y3="0.509898"
                                 z3="-0.333551">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.330531"
                                 y3="1.586147"
                                 z3="0.671669">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.12341"
                                 y3="1.693331"
                                 z3="0.182623">
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.246175"
                                 y3="-1.963792"
                                 z3="-0.272565">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.653171"
                                 y3="-1.390686"
                                 z3="0.030593">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.887392"
                                 y3="-2.120319"
                                 z3="-0.243532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.192643"
                                 y3="0.812884"
                                 z3="-1.567595">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.063958"
                                 y3="-0.842365"
                                 z3="-0.314273">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.299324"
                                 y3="-2.031862"
                                 z3="-0.827117">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.114138"
                                 y3="1.527945"
                                 z3="0.556725">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.334773"
                                 y3="0.992396"
                                 z3="-1.794831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.592225"
                                 y3="1.02689"
                                 z3="0.146314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.621092"
                                 y3="1.528602"
                                 z3="0.315547">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.344874"
                                 y3="-0.981594"
                                 z3="0.065313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.206132"
                                 y3="0.140359"
                                 z3="0.485686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.976971"
                                 y3="0.450211"
                                 z3="0.170855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.135525"
                                 y3="-0.979746"
                                 z3="1.286546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.046654"
                                 y3="-0.589001"
                                 z3="-1.53601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.013528"
                                 y3="0.086947"
                                 z3="1.328047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.40545"
                                 y3="0.09604"
                                 z3="1.61733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.356167"
                                 y3="1.412427"
                                 z3="1.762095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.859879"
                                 y3="2.548271"
                                 z3="0.511178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.126713"
                                 y3="2.079254"
                                 z3="-0.856552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.645966"
                                 y3="2.45879"
                                 z3="0.788039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.136616"
                                 y3="-2.189048"
                                 z3="-1.346572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.080942"
                                 y3="-2.917735"
                                 z3="0.253327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.341356"
                                 y3="-1.480797"
                                 z3="-0.835806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.337197"
                                 y3="-2.952079"
                                 z3="-0.722991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.942055"
                                 y3="-2.376011"
                                 z3="0.832718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.21348"
                                 y3="0.947738"
                                 z3="-2.040859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.725071"
                                 y3="0.045288"
                                 z3="-2.13424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.742215"
                                 y3="1.758441"
                                 z3="-1.691132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.251687"
                                 y3="-1.964715"
                                 z3="-1.936418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.844616"
                                 y3="-2.976093"
                                 z3="-0.618338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.920911"
                                 y3="1.300644"
                                 z3="1.625109">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.714229"
                                 y3="2.546454"
                                 z3="0.387411">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.344083"
                                 y3="0.998785"
                                 z3="-2.222628">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.71079"
                                 y3="0.350421"
                                 z3="-2.426727">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.941264"
                                 y3="2.012025"
                                 z3="-1.876822">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.127102"
                                 y3="2.236438"
                                 z3="1.003315">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.863148"
                                 y3="1.892337"
                                 z3="-0.704068">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.844833"
                                 y3="-1.951742"
                                 z3="0.081801">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.793998"
                                 y3="-2.249225"
                                 z3="1.839747">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.309955"
                                 y3="0.183902"
                                 z3="-0.84215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.059391"
                                 y3="-0.458474"
                                 z3="0.788158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.703158"
                                 y3="1.184456"
                                 z3="0.549108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a51" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                        </bondArray>
                        <formula concise="C21H30O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2228999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,19,15,17,14,21,11,18,10,22,12,20,16,23,6,7,4,13,8,9,5,2,3,1/CRV:10.3,12.3,13.3,14.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s5;s7s10;s4;s1s8s12;s6;s5;s9;s14s16;s9;s9;s2s8;s18;s16;s3s21s22;s20;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6223012 0.1200778 0.1088195</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-9.96096 -9.92546 -9.92495 -9.91406 -9.91161 -9.90838 -9.90686 -9.90609 -9.90584 -9.90134 -9.89977 -9.89915 -9.89486 -9.89420 -9.89255 -9.89236 -9.88896 -9.88858 -9.88058 -0.98322 -0.96315 -0.95229 -0.80647 -0.78727 -0.73907 -0.73073 -0.70317 -0.69777 -0.68068 -0.66645 -0.65033 -0.63481 -0.62280 -0.60912 -0.57726 -0.56676 -0.55273 -0.53747 -0.51691 -0.49706 -0.49504 -0.47540 -0.45947 -0.44983 -0.44235 -0.43819 -0.42836 -0.42115 -0.41751 -0.40907 -0.40102 -0.39265 -0.39074 -0.38640 -0.38084 -0.37720 -0.37236 -0.36593 -0.36067 -0.35438 -0.35307 -0.34981 -0.34566 -0.34298 -0.33930 -0.33634 -0.32926 -0.32346 -0.32157 -0.31493 -0.30965 -0.30753 -0.30040 -0.29537 -0.29484 -0.28590 -0.28385 -0.27567 -0.26664 -0.25664 -0.24658 -0.23140 -0.22307 -0.19916 -0.18543</array>
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                        <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">22  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>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                        <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>
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                        <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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.1451 -1.5058 -0.9198</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6062</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-194.4692 -149.9887 -139.5008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7506 -10.9351 0.9113</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-33.1496 11.3308 21.8188 7.7506 -10.9351 0.9113</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-274.7374 -21.1449 30.2026 75.8251 7.2225 -60.4731 -18.7057 -8.7895 10.0061 -2.4300</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12744.4135 -1877.6717 -692.5267 -28.3051 -350.0579 -27.0504 -8.6800 -6.4013 -19.7551 -2235.4930 -1836.0381 -401.7951 56.9362 3.2697 16.8567</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-4.336746"
                                 y3="-2.244344"
                                 z3="1.063884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.490979"
                                 y3="2.2455"
                                 z3="0.077252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.372297"
                                 y3="-0.0861"
                                 z3="1.176774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.295612"
                                 y3="-0.835421"
                                 z3="0.058964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.101506"
                                 y3="0.487892"
                                 z3="-0.156197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.130664"
                                 y3="-0.791571"
                                 z3="-0.524412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.907575"
                                 y3="0.39304"
                                 z3="0.138834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.464113"
                                 y3="0.067236"
                                 z3="0.482922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.403145"
                                 y3="0.528583"
                                 z3="-0.369272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.344702"
                                 y3="1.622784"
                                 z3="0.571827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.117578"
                                 y3="1.733279"
                                 z3="0.062804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.273364"
                                 y3="-1.943542"
                                 z3="-0.399978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.6869"
                                 y3="-1.422209"
                                 z3="0.023775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.883571"
                                 y3="-2.118539"
                                 z3="-0.285759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.304547"
                                 y3="0.837015"
                                 z3="-1.657268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.092386"
                                 y3="-0.844676"
                                 z3="-0.262923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.337321"
                                 y3="-2.042683"
                                 z3="-0.809701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.142038"
                                 y3="1.564657"
                                 z3="0.535562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.469031"
                                 y3="0.988671"
                                 z3="-1.861621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.658874"
                                 y3="1.014017"
                                 z3="0.298903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.679276"
                                 y3="1.51761"
                                 z3="0.420409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.351786"
                                 y3="-1.003841"
                                 z3="0.259076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.221226"
                                 y3="0.113174"
                                 z3="0.679123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.055988"
                                 y3="0.422876"
                                 z3="0.430426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.173482"
                                 y3="-0.937783"
                                 z3="1.164717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.064843"
                                 y3="-0.624305"
                                 z3="-1.620363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.983751"
                                 y3="0.127416"
                                 z3="1.21991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.309583"
                                 y3="0.026802"
                                 z3="1.588427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.337585"
                                 y3="1.410809"
                                 z3="1.6626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.869022"
                                 y3="2.585309"
                                 z3="0.433942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.108882"
                                 y3="2.10696"
                                 z3="-0.978605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.636924"
                                 y3="2.502875"
                                 z3="0.6630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.224494"
                                 y3="-2.077656"
                                 z3="-1.496733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.07694"
                                 y3="-2.931612"
                                 z3="0.05343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.40529"
                                 y3="-1.488474"
                                 z3="-0.809127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.357376"
                                 y3="-2.955061"
                                 z3="-0.784159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.893729"
                                 y3="-2.341616"
                                 z3="0.801452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.344554"
                                 y3="0.971797"
                                 z3="-2.183136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.865453"
                                 y3="0.051676"
                                 z3="-2.196762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.872571"
                                 y3="1.778541"
                                 z3="-1.742781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.300805"
                                 y3="-1.965392"
                                 z3="-1.91773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.887436"
                                 y3="-2.972822"
                                 z3="-0.577678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.862216"
                                 y3="1.370095"
                                 z3="1.591066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.791205"
                                 y3="2.584456"
                                 z3="0.292522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.514343"
                                 y3="1.009566"
                                 z3="-2.218141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.906291"
                                 y3="0.313629"
                                 z3="-2.530014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.053922"
                                 y3="2.005324"
                                 z3="-1.978728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.159828"
                                 y3="2.218545"
                                 z3="1.125671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.003809"
                                 y3="1.82155"
                                 z3="-0.596107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.795308"
                                 y3="-2.004993"
                                 z3="0.342512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.710507"
                                 y3="-2.343858"
                                 z3="1.826296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.379757"
                                 y3="0.032387"
                                 z3="-0.555497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.075173"
                                 y3="-0.429481"
                                 z3="1.130397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.767717"
                                 y3="1.208107"
                                 z3="0.731416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a51" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" 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 a40" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                        </bondArray>
                        <formula concise="C21H30O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2228999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,19,15,17,14,21,11,18,10,22,12,20,16,23,6,7,4,13,8,9,5,2,3,1/CRV:10.3,12.3,13.3,14.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s5;s7s10;s4;s1s8s12;s6;s5;s9;s14s16;s9;s9;s2s8;s18;s16;s3s21s22;s20;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5931272 0.1169323 0.1064215</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= 285 285 285 285 285 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 20910 NPrTT= 104790 LenC2= 18219 LenP2D= 57341.</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= 300 RedAO= T EigKep= 6.63D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 285 285 286 286 286 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.93339686188</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.13527811790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201881256023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.36196813606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226690018157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.16104089381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.200927242252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.17748056535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.016439671543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.46845095350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290970388143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49329247424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024841520742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49668763668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003395162443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49692147507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233838388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49692401896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002543896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49738784824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000463829272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49739849100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010642761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49739577636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002714640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49739904133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003264969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49739911512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49739911780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49739911797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49739911800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49739911800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1042.49739912</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.038266544555e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.896218067806e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.581044393091e+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=      292258 IEndB=      292258 NGot=   939524096 MDV=   939338779</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338779 LenY=   939248338</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">-1.23737485e+00 -5.92418088e-01 -3.61868198e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.028097667 -0.019439581 0.010102833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011136665 0.073245029 -0.014939743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.075855616 -0.014609926 0.027995806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000426000 0.005626674 -0.005837928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002826101 -0.000007485 0.016283388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001576136 -0.004256791 0.008080876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000381162 -0.001158041 -0.003703593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014373932 0.001395209 -0.007829400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004247438 0.002299222 0.010337794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004743374 0.009811149 -0.002337187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002888952 0.007928036 0.001567679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005428392 -0.001670407 -0.007110994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001388844 -0.000325674 -0.004206143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005199346 -0.003335538 -0.004623668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001948987 0.004980890 -0.004768558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017596803 -0.000600088 -0.005148328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003954644 -0.011703769 -0.004236912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003988640 0.005227850 -0.000050612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000966506 0.003448403 -0.006342862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011235787 -0.058548873 0.017638503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001780568 0.011958569 0.000634900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022476429 0.000196479 0.009374484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061085190 0.013267208 -0.023420456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018258925 -0.006771945 0.006739340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000669286 0.003756924 -0.003094231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000292376 -0.003344606 0.004866402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000781756 -0.000573542 -0.003786434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000999934 -0.002597863 -0.003648759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000444554 -0.003873970 0.003224987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001890769 -0.001438364 -0.000392315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000405565 -0.000627837 0.002200672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000761838 -0.000507442 -0.000121396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000764581 0.001353329 -0.002583399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002567166 -0.002173640 0.001159216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005309462 0.003040616 0.001455958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000045677 -0.000320026 -0.001327123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000258020 0.002236019 0.001945223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002522931 0.000165584 -0.002751456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003772347 -0.006594349 -0.004380647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000423602 0.000762102 0.001027288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003320621 0.000516137 0.000434084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001745448 0.003558976 0.000047166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020614 -0.001958628 -0.000308110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000400067 -0.001007936 -0.000965226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004716692 -0.000738544 -0.001762096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001881282 -0.003068993 -0.004255141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001439340 0.005034313 -0.000170029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000707477 -0.003740980 -0.000549291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000918003 -0.001547034 -0.000992054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000190161 -0.005186893 -0.000678084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008326837 0.000283295 0.008311694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000145733 -0.001355999 -0.006009115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002855115 -0.001765492 -0.000604408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000039644 0.004758241 -0.000492600</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075855616</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012606624</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51603001260</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51604294480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012932204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51604270710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000237700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51604305917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000352067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51604310458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51604310894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51604310958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51604310958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51604310968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</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">-1042.51604311</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.037156034535e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.838964651704e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.553024279717e+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=      292258 IEndB=      292258 NGot=   939524096 MDV=   939338779</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338779 LenY=   939248338</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="300">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="300">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="300">-18.772062 -18.758569 -18.739453 -9.995222 -9.975299 -9.966412 -9.933434 -9.932085 -9.920558 -9.920196 -9.913294 -9.911614 -9.911050 -9.910780 -9.906482 -9.906471 -9.903717 -9.903196 -9.900668 -9.898017 -9.897138 -9.896498 -9.893587 -9.885965 -0.954341 -0.939448 -0.931130 -0.803092 -0.784911 -0.737873 -0.727848 -0.701341 -0.695642 -0.679831 -0.665240 -0.649941 -0.634523 -0.622694 -0.610039 -0.578850 -0.564295 -0.551461 -0.538907 -0.518709 -0.498406 -0.494503 -0.475721 -0.455409 -0.447800 -0.438119 -0.435607 -0.426689 -0.420201 -0.415719 -0.408611 -0.399979 -0.389848 -0.388006 -0.386171 -0.378649 -0.375661 -0.371132 -0.364970 -0.359000 -0.355132 -0.354668 -0.348961 -0.343207 -0.341548 -0.340915 -0.334670 -0.329405 -0.323209 -0.321564 -0.316180 -0.310789 -0.304980 -0.299276 -0.295952 -0.294025 -0.285765 -0.283597 -0.279403 -0.273307 -0.262580 -0.251461 -0.231157 -0.227207 -0.200779 -0.186650 -0.086433 -0.070339 0.016395 0.028646 0.047564 0.059509 0.066201 0.075095 0.079772 0.088020 0.090003 0.092764 0.095177 0.100137 0.105924 0.110418 0.115315 0.116814 0.122218 0.125433 0.126395 0.131750 0.134275 0.137210 0.138926 0.141826 0.144532 0.150723 0.153641 0.155288 0.163731 0.167409 0.169735 0.172829 0.179852 0.182062 0.185362 0.186249 0.193486 0.196336 0.198726 0.201658 0.207930 0.210416 0.212911 0.217346 0.224503 0.230070 0.234215 0.237134 0.240969 0.241958 0.245508 0.255484 0.264366 0.267437 0.273163 0.281231 0.283053 0.286561 0.294950 0.296786 0.303120 0.305664 0.316832 0.322459 0.335427 0.338417 0.342329 0.343501 0.347265 0.354052 0.362097 0.364381 0.374644 0.382701 0.384736 0.395470 0.395622 0.410279 0.413953 0.418630 0.424061 0.425849 0.434079 0.440719 0.441428 0.450502 0.457509 0.459977 0.468582 0.476475 0.481813 0.486948 0.488781 0.500564 0.509651 0.517694 0.519815 0.523726 0.533031 0.546544 0.553453 0.558340 0.569175 0.574415 0.580123 0.597388 0.602316 0.612184 0.620831 0.624787 0.640699 0.656815 0.659823 0.665804 0.673091 0.715411 0.720088 0.735449 0.761777 0.783727 0.787047 0.804143 0.816395 0.829708 0.841022 0.844448 0.859900 0.874834 0.879354 0.883611 0.892190 0.907862 0.917237 0.926970 0.939689 0.944585 0.950224 0.965645 0.976461 0.989916 1.000546 1.007643 1.011206 1.021232 1.034974 1.042247 1.048455 1.065734 1.078802 1.099739 1.108743 1.112251 1.121633 1.128750 1.130258 1.145667 1.154585 1.160977 1.166367 1.173333 1.186071 1.209243 1.213298 1.227157 1.249201 1.261687 1.269501 1.292134 1.308450 1.315180 1.328378 1.336303 1.339969 1.374702 1.402544 1.439155 1.455861 1.475502 1.558290 1.630242 1.636722 1.697890 1.711396 1.743944 22.372954 22.444582 22.513788 22.540488 22.569670 22.594078 22.600412 22.620449 22.629175 22.632730 22.641343 22.664038 22.673005 22.675311 22.685965 22.701446 22.716592 22.739612 22.755284 22.764113 22.788120 41.505630 41.553994 41.568023</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="300">29.118185 29.116684 29.117296 15.956535 15.956571 15.960234 15.954944 15.958329 15.958624 15.954467 15.957943 15.955924 15.956867 15.956054 15.955824 15.956906 15.956864 15.952750 15.955239 15.955739 15.956655 15.954206 15.956611 15.955465 2.624366 2.521596 2.620936 1.312630 1.387272 1.422355 1.385513 1.446455 1.514763 1.492779 1.486450 1.500431 1.449792 1.341696 1.483965 1.414043 1.439443 1.422426 1.483607 1.394557 1.305775 1.378110 1.361475 1.234021 1.232751 1.226056 1.130850 1.086885 1.159038 1.187449 1.167274 1.122202 1.260931 1.338443 1.244440 1.264153 1.199614 1.329206 1.284778 1.294979 1.416033 1.174640 1.248422 1.328764 1.233677 1.548336 1.504947 1.328186 1.302045 1.411918 1.418386 1.503007 1.387269 1.438636 1.380452 1.425381 1.310772 1.404882 1.482119 1.565960 1.563287 1.492832 1.893529 1.789854 2.308471 2.327791 1.813194 1.994164 1.641687 1.427887 1.317864 1.103079 1.099524 1.159471 1.254368 1.355294 1.159697 1.177471 1.132117 1.172387 1.236256 1.131348 1.299647 1.144149 1.247910 1.225810 1.308010 1.104146 1.262748 1.285503 1.224561 1.182942 1.367540 1.236598 1.145592 1.371137 1.292300 1.403597 1.381794 1.319177 1.245183 1.231787 1.302906 1.187302 1.378849 1.480179 1.466877 1.366081 1.428178 1.352624 1.421017 1.557390 1.623784 1.852858 1.393697 1.733506 1.525637 1.427544 1.542372 1.499048 1.457576 1.658340 1.725070 1.591921 1.712827 1.586205 1.573657 1.511663 1.503026 1.436256 1.856080 1.713498 1.692889 2.274333 1.936703 1.811202 1.927465 1.877098 2.206816 1.847829 1.977513 2.096629 2.223397 2.267626 2.198496 2.189119 2.053056 1.944554 1.947694 2.022246 2.559882 2.130824 2.005099 2.236270 2.003382 2.259413 2.192020 1.953272 2.131150 2.424281 2.055504 1.994598 2.305718 2.130030 2.602336 2.229558 2.477964 2.025277 2.028417 2.449733 2.091113 2.168360 2.006170 2.150603 1.964386 2.130885 2.107875 2.130912 1.972409 2.145613 2.125514 2.092301 2.238122 2.075525 2.241225 2.334715 2.200451 2.521540 2.611936 2.357207 2.393177 2.422824 2.669613 2.551613 2.489021 2.778826 2.628727 2.685134 2.834668 2.838392 2.832042 2.908597 2.948432 2.889177 3.045700 2.939926 2.855599 2.914449 2.919113 3.053316 2.930422 2.937528 2.820254 2.777339 2.988938 2.917838 2.986143 2.786887 2.748243 2.747742 2.938477 2.723678 2.670610 2.788906 2.720839 2.829179 2.733068 2.701483 2.799598 2.723660 2.844153 2.825999 2.777710 2.856367 2.746381 2.832953 2.817731 2.841991 2.733192 2.848774 2.922776 2.964396 2.878263 2.882617 3.147509 3.169183 3.379351 3.583942 3.307686 5.043667 5.022613 4.774628 57.417987 57.417322 57.412613 57.408719 57.405282 57.408788 57.411434 57.406088 57.388939 57.396660 57.403613 57.402195 57.384789 57.391982 57.394522 57.374886 57.398543 57.393532 57.396764 57.393959 57.406329 105.848424 105.843495 105.842934</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.037156034535D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12837.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T10:22:39.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="300">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="300">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="300">1.13226 0.85954 0.94074 0.89652 1.18604 1.26849 1.01864 0.41323 0.47575 0.23094 1.13244 0.85921 0.97152 0.85040 1.34971 1.09386 0.96564 0.42437 0.19997 0.33412 1.13244 0.85922 0.97342 0.83939 1.07838 1.35128 0.97549 0.22071 0.43698 0.32630 1.17432 0.81389 0.71468 0.62640 0.87681 0.85631 0.88723 0.03503 0.03806 0.11584 1.17435 0.81387 0.71915 0.52172 0.84389 0.87256 0.86286 -0.04619 -0.04018 -0.16775 1.17428 0.81389 0.71607 0.61618 0.87011 0.86612 0.89485 0.04629 0.03972 0.09956 1.17435 0.81392 0.71748 0.61342 0.85321 0.87016 0.88527 -0.00574 0.05602 0.15124 1.17430 0.81381 0.71966 0.64372 0.87996 0.87374 0.88909 0.08853 0.02623 0.21785 1.17431 0.81372 0.71536 0.61423 0.87354 0.85883 0.86131 0.01320 -0.07416 -0.09602 1.17426 0.81408 0.71841 0.67113 0.87015 0.90811 0.89382 0.10042 0.20542 0.20272 1.17424 0.81409 0.71652 0.66737 0.87413 0.88240 0.91816 0.10615 0.16753 0.22404 1.17424 0.81408 0.71812 0.66640 0.85650 0.90297 0.92304 0.07832 0.18692 0.32272 1.17444 0.81399 0.73930 0.56884 0.89175 0.82915 0.82404 0.13465 0.04873 0.08636 1.17426 0.81413 0.72032 0.65716 0.86906 0.89315 0.90994 0.06950 0.16411 0.22839 1.17417 0.81419 0.71846 0.75212 0.93244 0.93391 0.87294 0.24800 0.26768 0.15504 1.17447 0.81372 0.76171 0.36499 0.92887 0.89777 0.72570 -0.14930 -0.23746 0.13744 1.17421 0.81410 0.71839 0.69703 0.89233 0.89403 0.90738 0.16476 0.16920 0.22576 1.17427 0.81414 0.71968 0.65611 0.86661 0.90376 0.89823 0.06141 0.21130 0.20020 1.17419 0.81418 0.72155 0.72953 0.93291 0.92383 0.87277 0.26378 0.24204 0.15763 1.17460 0.81375 0.79625 0.32597 0.94585 0.87063 0.66115 0.06787 0.04974 0.14230 1.17422 0.81410 0.72187 0.66302 0.88389 0.88884 0.92464 0.10630 0.15384 0.24721 1.17434 0.81388 0.74443 0.62472 0.92360 0.92071 0.80266 0.14125 0.23809 0.24491 1.17456 0.81384 0.79395 0.32311 0.85604 0.93841 0.70538 0.05422 0.03714 0.13915 1.17415 0.81422 0.72606 0.71567 0.88527 0.94852 0.92735 0.16362 0.22516 0.23474 0.51475 0.26736 0.51626 0.24460 0.51289 0.26247 0.50430 0.24428 0.51707 0.28055 0.51043 0.23715 0.51709 0.25941 0.51732 0.25443 0.51592 0.23441 0.51422 0.25555 0.51909 0.23633 0.51712 0.25466 0.51463 0.26382 0.51845 0.25541 0.51885 0.25864 0.50854 0.21945 0.50945 0.26273 0.51243 0.25133 0.51396 0.26454 0.51575 0.26373 0.51497 0.24513 0.51677 0.26149 0.51541 0.25138 0.50776 0.24830 0.50870 0.25716 0.51460 0.22297 0.49533 0.17845 0.50457 0.25505 0.50491 0.20798 0.50625 0.24096</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.24217258e+00 -6.12993511e-01 -5.93433627e-01</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8303</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.3351 -12.4801 0.8717</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-34.6853 12.6317 22.0536 9.3351 -12.4801 0.8717</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-285.0434 -21.1828 20.7377 82.1928 7.9012 -83.1931 -22.9998 -8.2126 5.8211 -0.4678</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13139.8276 -1916.9977 -759.8086 37.8024 -478.3147 -24.3834 -13.9000 -38.2545 -18.2095 -2309.3650 -1944.3987 -418.8054 61.1886 10.7397 18.5972</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">-1042.5160431</scalar>
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243761</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H30O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.33675"
                        y3="-2.24434"
                        z3="1.06388"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.49098"
                        y3="2.2455"
                        z3="0.07725"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.3723"
                        y3="-0.0861"
                        z3="1.17677"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.29561"
                        y3="-0.83542"
                        z3="0.05896"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.10151"
                        y3="0.48789"
                        z3="-0.1562"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.13066"
                        y3="-0.79157"
                        z3="-0.52441"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.90758"
                        y3="0.39304"
                        z3="0.13883"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.46411"
                        y3="0.06724"
                        z3="0.48292"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.40315"
                        y3="0.52858"
                        z3="-0.36927"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3447"
                        y3="1.62278"
                        z3="0.57183"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.11758"
                        y3="1.73328"
                        z3="0.0628"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.27336"
                        y3="-1.94354"
                        z3="-0.39998"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.6869"
                        y3="-1.42221"
                        z3="0.02378"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.88357"
                        y3="-2.11854"
                        z3="-0.28576"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.30455"
                        y3="0.83702"
                        z3="-1.65727"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.09239"
                        y3="-0.84468"
                        z3="-0.26292"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.33732"
                        y3="-2.04268"
                        z3="-0.8097"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.14204"
                        y3="1.56466"
                        z3="0.53556"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.46903"
                        y3="0.98867"
                        z3="-1.86162"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.65887"
                        y3="1.01402"
                        z3="0.2989"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.67928"
                        y3="1.51761"
                        z3="0.42041"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.35179"
                        y3="-1.00384"
                        z3="0.25908"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.22123"
                        y3="0.11317"
                        z3="0.67912"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.05599"
                        y3="0.42288"
                        z3="0.43043"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.17348"
                        y3="-0.93778"
                        z3="1.16472"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.06484"
                        y3="-0.62431"
                        z3="-1.62036"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.98375"
                        y3="0.12742"
                        z3="1.21991"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.30958"
                        y3="0.0268"
                        z3="1.58843"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.33759"
                        y3="1.41081"
                        z3="1.6626"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.86902"
                        y3="2.58531"
                        z3="0.43394"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.10888"
                        y3="2.10696"
                        z3="-0.97861"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.63692"
                        y3="2.50288"
                        z3="0.6630"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.22449"
                        y3="-2.07766"
                        z3="-1.49673"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.07694"
                        y3="-2.93161"
                        z3="0.05343"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.40529"
                        y3="-1.48847"
                        z3="-0.80913"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.35738"
                        y3="-2.95506"
                        z3="-0.78416"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.89373"
                        y3="-2.34162"
                        z3="0.80145"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.34455"
                        y3="0.9718"
                        z3="-2.18314"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.86545"
                        y3="0.05168"
                        z3="-2.19676"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.87257"
                        y3="1.77854"
                        z3="-1.74278"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.3008"
                        y3="-1.96539"
                        z3="-1.91773"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.88744"
                        y3="-2.97282"
                        z3="-0.57768"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.86222"
                        y3="1.3701"
                        z3="1.59107"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.79121"
                        y3="2.58446"
                        z3="0.29252"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.51434"
                        y3="1.00957"
                        z3="-2.21814"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.90629"
                        y3="0.31363"
                        z3="-2.53001"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.05392"
                        y3="2.00532"
                        z3="-1.97873"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.15983"
                        y3="2.21855"
                        z3="1.12567"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.00381"
                        y3="1.82155"
                        z3="-0.59611"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.79531"
                        y3="-2.00499"
                        z3="0.34251"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.71051"
                        y3="-2.34386"
                        z3="1.8263"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.37976"
                        y3="0.03239"
                        z3="-0.5555"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.07517"
                        y3="-0.42948"
                        z3="1.1304"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.76772"
                        y3="1.20811"
                        z3="0.73142"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" 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 a40" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
               </bondArray>
               <formula concise="C21H30O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2228999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,19,15,17,14,21,11,18,10,22,12,20,16,23,6,7,4,13,8,9,5,2,3,1/CRV:10.3,12.3,13.3,14.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s5;s7s10;s4;s1s8s12;s6;s5;s9;s14s16;s9;s9;s2s8;s18;s16;s3s21s22;s20;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12706.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=000243761-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">000243761</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="54">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="54">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000176 0.000036 0.013341 0.003617</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.300213e-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">2206.2682358409</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">696</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H30O3</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="-4.288119"
                                 y3="2.198784"
                                 z3="-1.07485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.381187"
                                 y3="-2.291761"
                                 z3="-0.083755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.448147"
                                 y3="0.181563"
                                 z3="-1.208144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.22662"
                                 y3="0.830963"
                                 z3="-0.074992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.014576"
                                 y3="-0.502636"
                                 z3="0.143075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.201319"
                                 y3="0.806443"
                                 z3="0.50544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.992376"
                                 y3="-0.36847"
                                 z3="-0.158336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.383928"
                                 y3="-0.100558"
                                 z3="-0.493581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.490653"
                                 y3="-0.483835"
                                 z3="0.346766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.244415"
                                 y3="-1.628161"
                                 z3="-0.585483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.220248"
                                 y3="-1.718918"
                                 z3="-0.079417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.217917"
                                 y3="1.926556"
                                 z3="0.384971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.625346"
                                 y3="1.386262"
                                 z3="-0.035344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.936196"
                                 y3="2.142978"
                                 z3="0.263988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.209883"
                                 y3="-0.852975"
                                 z3="1.644889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.161536"
                                 y3="0.898274"
                                 z3="0.237708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.391905"
                                 y3="2.086759"
                                 z3="0.784959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.241237"
                                 y3="-1.510954"
                                 z3="-0.558655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.565692"
                                 y3="-0.941598"
                                 z3="1.839398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.565738"
                                 y3="-1.062806"
                                 z3="-0.30619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.777959"
                                 y3="-1.44357"
                                 z3="-0.446761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.417644"
                                 y3="1.073504"
                                 z3="-0.28707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.300836"
                                 y3="-0.03237"
                                 z3="-0.707903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.970783"
                                 y3="-0.490229"
                                 z3="-0.435336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.108147"
                                 y3="0.933873"
                                 z3="-1.181092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.139985"
                                 y3="0.639366"
                                 z3="1.60168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.062801"
                                 y3="-0.102894"
                                 z3="-1.239814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.232243"
                                 y3="-0.059144"
                                 z3="-1.599444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.242356"
                                 y3="-1.417147"
                                 z3="-1.676464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.755732"
                                 y3="-2.597372"
                                 z3="-0.445614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.218637"
                                 y3="-2.091691"
                                 z3="0.962352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.748431"
                                 y3="-2.482182"
                                 z3="-0.679988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.168537"
                                 y3="2.062343"
                                 z3="1.481497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.035459"
                                 y3="2.916694"
                                 z3="-0.069758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.342813"
                                 y3="1.443858"
                                 z3="0.798997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.400073"
                                 y3="2.972975"
                                 z3="0.762716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.941157"
                                 y3="2.365136"
                                 z3="-0.823447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.247108"
                                 y3="-0.974611"
                                 z3="2.168872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.779955"
                                 y3="-0.074574"
                                 z3="2.18483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.765285"
                                 y3="-1.801813"
                                 z3="1.732458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.358713"
                                 y3="2.010047"
                                 z3="1.893132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.929245"
                                 y3="3.023837"
                                 z3="0.550928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.956685"
                                 y3="-1.321095"
                                 z3="-1.613751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.904364"
                                 y3="-2.535051"
                                 z3="-0.313941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.611928"
                                 y3="-0.948395"
                                 z3="2.19375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.995506"
                                 y3="-0.273386"
                                 z3="2.508343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.164246"
                                 y3="-1.963515"
                                 z3="1.958311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.266228"
                                 y3="-2.13879"
                                 z3="-1.152379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.108577"
                                 y3="-1.742247"
                                 z3="0.569354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.847775"
                                 y3="2.080327"
                                 z3="-0.372357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.664831"
                                 y3="2.305807"
                                 z3="-1.838661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.297613"
                                 y3="-0.103098"
                                 z3="0.550901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.002641"
                                 y3="0.361137"
                                 z3="-1.136052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.672738"
                                 y3="-1.285044"
                                 z3="-0.734113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a51" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" 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 a40" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                        </bondArray>
                        <formula concise="C21H30O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2228999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,19,15,17,14,21,11,18,10,22,12,20,16,23,6,7,4,13,8,9,5,2,3,1/CRV:10.3,12.3,13.3,14.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s5;s7s10;s4;s1s8s12;s6;s5;s9;s14s16;s9;s9;s2s8;s18;s16;s3s21s22;s20;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5931271 0.1169323 0.1064215</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= 20910 NPrTT= 104790 LenC2= 18219 LenP2D= 57341.</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= 300 RedAO= T EigKep= 6.63D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 285 285 285 285 285 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.96757720307</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.15597901805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188401814974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.30700152071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151022502664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.51665501880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.790346501909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.09126149721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.574606478412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.40678990310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.315528405882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.41283430822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006044405124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49988716155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087052853326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51488988228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015002720735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51556946696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000679584675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51568217306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112706101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51569369608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011523024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51603609676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000342400678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51604576544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009668681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51604459058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001174863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51604597353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001382955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51604605493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51604605678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51604605709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51604605717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.51604605722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-1042.51604606</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">1.037156002301e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.838964516733e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.553024232535e+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=      292762 IEndB=      292762 NGot=   939524096 MDV=   939338275</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338275 LenY=   939247834</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523252 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 3.96D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.85D+02 2.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 2.99D-01 3.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 1.06D-04 6.73D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 8.73D-09 5.57D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 8.91D-13 1.47D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 1.61D-15 2.27D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 733 with 165 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 226.73 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">299.305 -2.751 208.210 -15.094 -0.362 172.676</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">456.293 -8.344 369.187 -54.283 -8.023 336.218</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">PT11509.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T11:10:53.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.77206 -18.75857 -18.73945 -9.99522 -9.97530 -9.96641 -9.93343 -9.93208 -9.92056 -9.92019 -9.91329 -9.91162 -9.91105 -9.91078 -9.90648 -9.90647 -9.90372 -9.90320 -9.90067 -9.89802 -9.89714 -9.89650 -9.89359 -9.88596 -0.95434 -0.93945 -0.93113 -0.80309 -0.78491 -0.73787 -0.72785 -0.70134 -0.69564 -0.67983 -0.66524 -0.64994 -0.63452 -0.62269 -0.61004 -0.57885 -0.56430 -0.55146 -0.53891 -0.51871 -0.49841 -0.49450 -0.47572 -0.45541 -0.44780 -0.43812 -0.43561 -0.42669 -0.42020 -0.41572 -0.40861 -0.39998 -0.38985 -0.38801 -0.38617 -0.37865 -0.37566 -0.37113 -0.36497 -0.35900 -0.35513 -0.35467 -0.34896 -0.34321 -0.34155 -0.34092 -0.33467 -0.32940 -0.32321 -0.32156 -0.31618 -0.31079 -0.30498 -0.29928 -0.29595 -0.29402 -0.28576 -0.28360 -0.27940 -0.27331 -0.26258 -0.25146 -0.23116 -0.22721 -0.20078 -0.18665</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.08643 -0.07034 0.01640 0.02865 0.04757 0.05951 0.06620 0.07509 0.07977 0.08802 0.09000 0.09276 0.09518 0.10014 0.10592 0.11042 0.11531 0.11681 0.12222 0.12543 0.12639 0.13175 0.13428 0.13721 0.13892 0.14182 0.14453 0.15072 0.15364 0.15529 0.16373 0.16741 0.16973 0.17283 0.17985 0.18206 0.18536 0.18625 0.19349 0.19634 0.19873 0.20165 0.20793 0.21042 0.21291 0.21735 0.22450 0.23007 0.23422 0.23713 0.24097 0.24196 0.24551 0.25548 0.26437 0.26744 0.27316 0.28123 0.28305 0.28656 0.29495 0.29679 0.30312 0.30566 0.31683 0.32246 0.33543 0.33842 0.34233 0.34350 0.34726 0.35405 0.36209 0.36438 0.37464 0.38270 0.38473 0.39547 0.39562 0.41028 0.41395 0.41863 0.42406 0.42585 0.43408 0.44072 0.44142 0.45050 0.45751 0.45998 0.46858 0.47647 0.48181 0.48695 0.48878 0.50057 0.50965 0.51769 0.51981 0.52372 0.53303 0.54654 0.55346 0.55833 0.56917 0.57442 0.58012 0.59739 0.60231 0.61219 0.62083 0.62479 0.64070 0.65681 0.65982 0.66581 0.67309 0.71541 0.72009 0.73545 0.76178 0.78373 0.78705 0.80414 0.81639 0.82971 0.84102 0.84445 0.85989 0.87483 0.87935 0.88361 0.89219 0.90786 0.91724 0.92697 0.93969 0.94458 0.95023 0.96564 0.97646 0.98992 1.00055 1.00764 1.01120 1.02123 1.03497 1.04225 1.04846 1.06574 1.07880 1.09974 1.10874 1.11225 1.12163 1.12875 1.13026 1.14566 1.15458 1.16097 1.16637 1.17333 1.18607 1.20924 1.21329 1.22716 1.24920 1.26168 1.26950 1.29213 1.30845 1.31518 1.32837 1.33630 1.33997 1.37470 1.40254 1.43915 1.45585 1.47550 1.55829 1.63025 1.63672 1.69789 1.71140 1.74394 22.37295 22.44458 22.51379 22.54049 22.56967 22.59408 22.60041 22.62045 22.62917 22.63273 22.64134 22.66404 22.67300 22.67531 22.68596 22.70145 22.71659 22.73961 22.75528 22.76411 22.78812 41.50563 41.55399 41.56802</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O C C C C C C C C C C C C C C C C C C C C C 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="54">-0.432884 -0.217147 -0.235773 -0.101760 0.417818 -0.156758 -0.103499 -0.277125 0.230374 -0.536864 -0.535860 -0.635847 -0.111900 -0.482288 -0.839530 0.540415 -0.641767 -0.493024 -0.809924 0.137884 -0.563643 -0.586673 0.178187 -0.770720 0.201554 0.233171 0.200612 0.241490 0.189561 0.256239 0.220055 0.226521 0.246002 0.233744 0.239739 0.226676 0.215603 0.222652 0.214887 0.265259 0.222843 0.236259 0.218031 0.217325 0.234841 0.219650 0.229720 0.245951 0.231788 0.255338 0.324777 0.232787 0.274059 0.251175</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.108107 -0.217147 -0.235773 0.099794 0.417818 0.076413 0.097113 -0.035635 0.230374 -0.091065 -0.089284 -0.156102 0.127839 -0.040008 -0.136732 0.540415 -0.182665 -0.057668 -0.125713 0.137884 -0.085904 -0.331335 0.178187 -0.012700</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">-1.24884159e+00 5.97151786e-01 5.95480340e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.99305041e+02 -2.75089172e+00 2.08210006e+02 -1.50943364e+01 -3.61878047e-01 1.72676110e+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">-12.9604 -0.0006 -0.0004 -0.0003 6.1800 14.4756 30.5352 43.8403 50.5982</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="156">30.4983 43.8141 50.5624 68.0069 83.7930 99.7187 138.8478 142.3869 157.8565 162.1926 175.7725 198.0420 203.9354 228.5013 233.2795 247.1386 258.7523 273.4357 279.0896 287.3608 313.5193 318.0757 325.5287 349.0523 361.9935 371.4253 387.2273 409.6075 424.3532 449.3003 454.9497 480.1883 483.0299 502.4171 526.3182 529.2501 543.9376 557.6893 574.2636 620.5048 643.5994 648.5769 678.2114 733.0176 765.4626 776.7337 799.0270 808.6782 832.5826 846.2359 868.6630 871.6754 888.9985 912.7309 917.8176 928.1606 945.7457 954.1340 966.3225 970.0597 980.4840 1000.5766 1003.8868 1011.3060 1023.4693 1028.4167 1041.2119 1045.7609 1052.6666 1072.1508 1079.4708 1101.8273 1113.3386 1117.2932 1125.4795 1127.4429 1136.8426 1143.9474 1157.1944 1179.5861 1187.1452 1189.2364 1191.5414 1204.7672 1215.1960 1230.5083 1235.4029 1241.6599 1255.8462 1266.9972 1270.8086 1279.2543 1285.2018 1289.9864 1302.1676 1308.5984 1319.9103 1322.1085 1325.7504 1331.8712 1337.1971 1343.3377 1349.4721 1351.8539 1356.1490 1369.4115 1374.3501 1377.0949 1387.0354 1390.2636 1443.5726 1448.7412 1452.4758 1454.5363 1463.6715 1466.9418 1467.9790 1471.4578 1473.1471 1482.7230 1485.3289 1493.5741 1497.8356 1584.7237 1612.7991 1623.7220 2896.0669 2911.1613 2915.3791 2953.3405 2956.8367 2961.2562 2971.1909 2974.6781 2979.4402 2979.6447 2986.0506 2990.6168 2996.0720 2999.7910 3034.2511 3040.2486 3041.8587 3049.1199 3055.1336 3056.0949 3062.1962 3067.4049 3069.1667 3077.7345 3079.2919 3082.1394 3099.0946 3117.7982 3121.7527 3544.1793</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">5.2809 5.1361 3.6235 4.7678 3.9053 4.6276 1.1813 2.1901 2.8487 3.3418 1.8476 2.3948 3.5373 1.9530 1.7957 1.9870 2.2035 3.1433 2.6014 2.1608 1.4380 2.7511 2.1457 3.2494 3.8481 2.6665 2.7686 3.6510 3.1910 3.2545 3.3781 2.9023 2.6193 3.3702 2.8989 2.4012 2.9114 2.6222 3.4708 3.8606 3.6355 2.6284 3.4433 3.0727 2.5988 2.1429 2.5605 2.2616 2.2178 2.3190 2.7101 2.1244 1.5043 1.9876 1.7999 1.7053 1.8968 2.0580 2.2767 2.1658 2.1003 1.9376 1.9814 1.7902 2.5476 1.9856 2.1990 2.2208 2.3344 2.3958 2.0869 1.7622 2.3404 1.8203 1.8592 1.5334 1.6026 1.6047 2.3961 1.3802 1.8513 1.8440 1.6841 2.1493 1.6677 1.4528 1.7371 1.6178 1.5920 2.0203 1.4988 2.0412 1.3894 1.4119 1.3804 1.4946 1.5108 1.4273 1.4113 1.3647 1.5013 2.0795 1.4542 1.4728 1.3688 1.4459 1.2215 1.1835 1.2089 1.2035 1.0781 1.0676 1.0672 1.0873 1.0728 1.0818 1.0885 1.0855 1.0817 1.0555 1.0590 1.0604 1.0606 10.0119 8.3704 7.7079 1.0804 1.0796 1.0808 1.0662 1.0677 1.0719 1.0707 1.0654 1.0395 1.0622 1.0366 1.0406 1.0590 1.0603 1.0973 1.0971 1.0990 1.0970 1.0956 1.0964 1.0955 1.0927 1.0912 1.0988 1.0957 1.0988 1.0984 1.0912 1.1028 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0029 0.0058 0.0055 0.0130 0.0162 0.0271 0.0134 0.0262 0.0418 0.0518 0.0336 0.0553 0.0867 0.0601 0.0576 0.0715 0.0869 0.1385 0.1194 0.1051 0.0833 0.1640 0.1340 0.2333 0.2971 0.2167 0.2446 0.3609 0.3386 0.3871 0.4120 0.3943 0.3601 0.5012 0.4731 0.3963 0.5075 0.4805 0.6744 0.8758 0.8872 0.6514 0.9332 0.9727 0.8972 0.7617 0.9632 0.8714 0.9058 0.9784 1.2048 0.9510 0.7005 0.9756 0.8933 0.8656 0.9996 1.1039 1.2526 1.2008 1.1896 1.1429 1.1765 1.0787 1.5723 1.2373 1.4046 1.4309 1.5241 1.6226 1.4327 1.2605 1.7092 1.3389 1.3876 1.1484 1.2203 1.2372 1.8905 1.1315 1.5372 1.5365 1.4088 1.8380 1.4509 1.2961 1.5621 1.4695 1.4793 1.9108 1.4261 1.9681 1.3522 1.3842 1.3791 1.5079 1.5508 1.4700 1.4615 1.4263 1.5816 2.2110 1.5603 1.5858 1.4833 1.5975 1.3594 1.3223 1.3703 1.3705 1.3237 1.3202 1.3265 1.3554 1.3541 1.3716 1.3821 1.3848 1.3831 1.3672 1.3766 1.3937 1.4019 14.8141 12.8279 11.9733 5.3389 5.3905 5.4122 5.4791 5.4997 5.5382 5.5689 5.5544 5.4370 5.5565 5.4457 5.4837 5.6007 5.6217 5.9521 5.9746 5.9914 6.0091 6.0252 6.0331 6.0523 6.0572 6.0559 6.1324 6.1216 6.1500 6.2156 6.2497 6.3320 7.8897</array>
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                        z3="0.679123"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.055988"
                        y3="0.422876"
                        z3="0.430426"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.173482"
                        y3="-0.937783"
                        z3="1.164717"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.064843"
                        y3="-0.624305"
                        z3="-1.620363"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.983751"
                        y3="0.127416"
                        z3="1.21991"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.309583"
                        y3="0.026802"
                        z3="1.588427"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.337585"
                        y3="1.410809"
                        z3="1.6626"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.869022"
                        y3="2.585309"
                        z3="0.433942"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.108882"
                        y3="2.10696"
                        z3="-0.978605"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.636924"
                        y3="2.502875"
                        z3="0.6630"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.224494"
                        y3="-2.077656"
                        z3="-1.496733"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.07694"
                        y3="-2.931612"
                        z3="0.05343"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.40529"
                        y3="-1.488474"
                        z3="-0.809127"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.357376"
                        y3="-2.955061"
                        z3="-0.784159"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.893729"
                        y3="-2.341616"
                        z3="0.801452"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.344554"
                        y3="0.971797"
                        z3="-2.183136"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.865453"
                        y3="0.051676"
                        z3="-2.196762"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.872571"
                        y3="1.778541"
                        z3="-1.742781"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.300805"
                        y3="-1.965392"
                        z3="-1.91773"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.887436"
                        y3="-2.972822"
                        z3="-0.577678"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.862216"
                        y3="1.370095"
                        z3="1.591066"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.791205"
                        y3="2.584456"
                        z3="0.292522"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.514343"
                        y3="1.009566"
                        z3="-2.218141"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.906291"
                        y3="0.313629"
                        z3="-2.530014"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.053922"
                        y3="2.005324"
                        z3="-1.978728"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.159828"
                        y3="2.218545"
                        z3="1.125671"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.003809"
                        y3="1.82155"
                        z3="-0.596107"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.795308"
                        y3="-2.004993"
                        z3="0.342512"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.710507"
                        y3="-2.343858"
                        z3="1.826296"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.379757"
                        y3="0.032387"
                        z3="-0.555497"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.075173"
                        y3="-0.429481"
                        z3="1.130397"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.767717"
                        y3="1.208107"
                        z3="0.731416"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" 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 a40" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2228999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,19,15,17,14,21,11,18,10,22,12,20,16,23,6,7,4,13,8,9,5,2,3,1/CRV:10.3,12.3,13.3,14.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s5;s7s10;s4;s1s8s12;s6;s5;s9;s14s16;s9;s9;s2s8;s18;s16;s3s21s22;s20;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
