<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192867</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.21647"
                        y3="0.08042"
                        z3="-1.94025"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.44974"
                        y3="-1.67053"
                        z3="1.03363"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.53289"
                        y3="-2.40859"
                        z3="0.66227"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.97174"
                        y3="0.04648"
                        z3="-2.6872"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.16593"
                        y3="0.16303"
                        z3="0.87393"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.75325"
                        y3="-2.35365"
                        z3="0.05239"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.33638"
                        y3="1.15928"
                        z3="0.56115"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.99683"
                        y3="1.24744"
                        z3="-0.19424"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.07657"
                        y3="-0.12612"
                        z3="0.0832"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.91067"
                        y3="0.03124"
                        z3="0.16165"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.44151"
                        y3="-0.27752"
                        z3="0.8194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.30734"
                        y3="1.0000"
                        z3="0.58745"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.24368"
                        y3="0.45272"
                        z3="-0.55256"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.19949"
                        y3="2.40945"
                        z3="0.33016"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.90524"
                        y3="2.46856"
                        z3="0.02831"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.23903"
                        y3="-1.23475"
                        z3="-0.37481"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.56004"
                        y3="2.2737"
                        z3="1.02172"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.16962"
                        y3="-1.35339"
                        z3="0.19099"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.22598"
                        y3="-1.52113"
                        z3="0.27757"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.31375"
                        y3="1.98957"
                        z3="-0.38677"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.77466"
                        y3="1.13616"
                        z3="-0.87402"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.1752"
                        y3="-0.12202"
                        z3="1.66263"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.21224"
                        y3="-0.49512"
                        z3="2.32474"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.70663"
                        y3="-1.37955"
                        z3="-1.16807"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.55101"
                        y3="-0.10756"
                        z3="-1.32502"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.49245"
                        y3="-0.27811"
                        z3="-0.02778"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.8483"
                        y3="-1.57769"
                        z3="-0.72616"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.14046"
                        y3="1.0677"
                        z3="1.66004"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.76419"
                        y3="1.20418"
                        z3="-1.28932"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.30518"
                        y3="-0.00606"
                        z3="-1.00884"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.22254"
                        y3="0.8871"
                        z3="1.22579"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.67332"
                        y3="3.3039"
                        z3="0.71509"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.34272"
                        y3="2.58716"
                        z3="-0.75278"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.57891"
                        y3="3.33775"
                        z3="-0.56414"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.89394"
                        y3="2.79207"
                        z3="1.08413"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.21544"
                        y3="-1.24031"
                        z3="-1.48264"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.81813"
                        y3="-2.14362"
                        z3="-0.10422"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.18048"
                        y3="3.16471"
                        z3="0.80572"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.42689"
                        y3="2.26728"
                        z3="2.12111"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.62417"
                        y3="-2.45183"
                        z3="0.40786"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.06614"
                        y3="2.26021"
                        z3="0.38161"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.65497"
                        y3="2.46742"
                        z3="-1.32008"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.91567"
                        y3="1.31858"
                        z3="-1.5442"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.42466"
                        y3="2.02666"
                        z3="-0.98036"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.76213"
                        y3="0.7119"
                        z3="2.06989"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.73096"
                        y3="-1.04178"
                        z3="1.88859"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.24209"
                        y3="-0.17087"
                        z3="2.2388"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.62398"
                        y3="0.31476"
                        z3="2.76988"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.6695"
                        y3="-1.43264"
                        z3="2.51103"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.16032"
                        y3="-0.54035"
                        z3="2.87286"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.85329"
                        y3="-1.38961"
                        z3="-1.86584"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.32952"
                        y3="-2.26047"
                        z3="-1.43343"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.52494"
                        y3="-0.20844"
                        z3="-0.78832"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.62734"
                        y3="0.67579"
                        z3="-2.44865"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.26208"
                        y3="-2.06655"
                        z3="1.90579"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.97264"
                        y3="-2.2416"
                        z3="-0.87438"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.29786"
                        y3="-1.36724"
                        z3="-1.72071"/>
                  <atom elementType="H"
                        id="a58"
                        x3="4.21549"
                        y3="0.1176"
                        z3="-3.29426"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.38553"
                        y3="-1.76202"
                        z3="0.53358"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a54" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a58" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a59" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
               </bondArray>
               <formula concise="C 21 H 32 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.22109999999975</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/C21H32O6/c1-19-9-15(24)18-13(14(19)5-6-21(19,27)17(26)10-22)4-3-11-7-12(23)8-16(25)20(11,18)2/h11-14,16,18,22-23,25,27H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,17,14,15,20,21,24,16,27,12,25,7,8,18,19,26,9,10,11,13,6,4,3,2,5,1/CRV:15.3,17.3,24.1,26.1/rA:59OOO1OO1OCCCCCCCCCCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s11;s1s10;s7;s8;s10;s12s14;s3s9s16;s2s11;s13s15;s12;s10;s11;s19;s4s21s24;s5s13;s6s26;s7;s8;s9;s12;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s1;s2;s27;s27;s4;s6;/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-23325.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=000192867.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">000192867</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 2 3 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">13 54 19 55 18 25 58 26 27 59 8 9 14 28 10 15 29 11 18 30 13 16 22 12 19 23 17 21 31 20 26 17 32 33 20 34 35 18 36 37 38 39 24 40 41 42 25 43 44 45 46 47 48 49 50 25 51 52 53 27 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.437 0.9798 1.4462 0.9761 1.2114 1.434 0.9724 1.2088 1.4238 0.9906 1.5349 1.5584 1.5366 1.12 1.5623 1.5381 1.1204 1.5582 1.5298 1.1222 1.5699 1.5302 1.5318 1.5606 1.567 1.5382 1.5393 1.5404 1.1215 1.5474 1.5391 1.5322 1.1068 1.1067 1.5445 1.1013 1.1043 1.5227 1.1081 1.1111 1.107 1.1074 1.53 1.116 1.1089 1.1026 1.5339 1.1047 1.1076 1.0981 1.0981 1.0978 1.0955 1.0992 1.0961 1.5348 1.1023 1.1111 1.1166 1.5176 1.1088 1.1115</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">13 19 25 27 8 8 8 9 9 14 7 7 7 10 10 15 7 7 7 11 11 18 8 8 8 13 13 16 9 9 9 12 12 19 11 11 11 17 17 21 1 1 1 10 10 20 7 7 7 17 17 32 8 8 8 20 20 34 10 10 10 18 18 36 12 12 12 14 14 38 3 3 9 2 2 2 11 11 24 13 13 13 15 15 41 12 12 12 25 25 43 10 10 10 45 45 46 11 11 11 48 48 49 19 19 19 25 25 51 4 4 4 21 21 24 5 5 13 6 6 6 26 26 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 2 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">54 55 58 59 9 14 28 14 28 28 10 15 29 15 29 29 11 18 30 18 30 30 13 16 22 16 22 22 12 19 23 19 23 23 17 21 31 21 31 31 10 20 26 20 26 26 17 32 33 32 33 33 20 34 35 34 35 35 18 36 37 36 37 37 14 38 39 38 39 39 9 16 16 11 24 40 24 40 40 15 41 42 41 42 42 25 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 25 51 52 51 52 52 21 24 53 24 53 53 13 27 27 26 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="124">110.7952 110.2646 111.8839 110.2308 107.9991 111.5417 109.6116 110.9878 108.4555 108.1961 110.5636 119.1691 107.3659 103.8629 108.3034 107.14 110.567 111.0083 107.8772 114.0843 106.9614 105.9729 100.6046 107.9048 113.7099 115.8045 109.0266 109.6665 109.6475 110.6261 110.2162 108.6946 110.1181 107.5019 111.4741 112.4383 106.6027 109.9873 108.5963 107.5383 110.7126 111.2012 102.8028 104.854 113.9736 113.4744 111.0278 109.7653 110.5126 109.6795 109.9344 105.7873 104.6842 111.9457 111.3985 111.7395 110.923 106.2643 109.8912 111.3449 111.2595 110.5741 109.1433 104.5047 112.1523 109.8075 109.4906 109.7722 109.9873 105.4108 123.2586 119.3301 117.3722 108.9553 103.7498 108.0073 114.2381 110.5814 110.91 107.1883 110.3258 110.7168 110.9056 112.041 105.7096 111.1508 110.7497 109.8889 110.4308 109.0641 105.3862 112.3186 111.8901 111.8366 106.8135 107.0659 106.5537 111.908 111.1076 111.4884 107.2501 106.9654 107.8879 110.2523 110.7348 109.1731 111.6365 108.9203 105.9956 109.9194 110.3399 102.1452 111.3127 111.9245 110.8448 122.2138 121.6764 116.1003 111.3511 104.4013 109.5957 112.8958 110.1483 108.2492</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="216">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="216">54 54 54 55 55 55 58 58 58 59 59 59 9 9 9 14 14 14 28 28 28 8 8 8 14 14 14 28 28 28 8 8 8 9 9 9 28 28 28 7 7 7 15 15 15 29 29 29 7 7 7 10 10 10 29 29 29 7 7 7 18 18 18 30 30 30 7 7 11 11 30 30 8 8 8 16 16 16 22 22 22 8 8 8 13 13 13 22 22 22 8 8 8 13 13 13 16 16 16 9 9 9 19 19 19 23 23 23 9 9 9 12 12 12 23 23 23 9 9 9 12 12 12 19 19 19 11 11 11 21 21 21 31 31 31 11 11 11 17 17 17 31 31 31 1 1 1 10 10 10 26 26 26 1 1 10 10 20 20 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 10 10 36 36 37 37 2 2 2 11 11 11 40 40 40 12 12 12 43 43 43 44 44 44 19 19 19 51 51 51 52 52 52 5 5 5 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="216">1 1 1 2 2 2 4 4 4 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="216">13 13 13 19 19 19 25 25 25 27 27 27 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="216">10 20 26 11 24 40 21 24 53 26 56 57 10 15 29 10 15 29 10 15 29 11 18 30 11 18 30 11 18 30 17 32 33 17 32 33 17 32 33 13 16 22 13 16 22 13 16 22 20 34 35 20 34 35 20 34 35 12 19 23 12 19 23 12 19 23 3 16 3 16 3 16 1 20 26 1 20 26 1 20 26 18 36 37 18 36 37 18 36 37 45 46 47 45 46 47 45 46 47 17 21 31 17 21 31 17 21 31 2 24 40 2 24 40 2 24 40 48 49 50 48 49 50 48 49 50 14 38 39 14 38 39 14 38 39 25 43 44 25 43 44 25 43 44 15 41 42 15 41 42 15 41 42 5 27 5 27 5 27 12 38 39 12 38 39 12 38 39 13 41 42 13 41 42 13 41 42 3 9 3 9 3 9 25 51 52 25 51 52 25 51 52 4 24 53 4 24 53 4 24 53 4 21 53 4 21 53 4 21 53 6 56 57 6 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="216">-74.2808 41.8639 163.6196 77.2558 -160.6768 -42.9085 -62.9789 60.1571 178.0595 35.5322 157.6497 -86.5906 63.0957 -176.7409 -54.8581 -174.6867 -54.5232 67.3596 -54.8817 65.2818 -172.8354 -179.7952 -52.134 63.5623 57.6473 -174.6915 -58.9952 -61.0785 66.5826 -177.721 -176.6707 61.8959 -54.4067 -56.1901 -177.6234 66.074 62.692 -58.7413 -175.0439 172.4009 -65.8706 56.0112 43.4424 165.171 -72.9472 -70.2207 51.5078 173.3897 -157.9723 80.8032 -38.0257 -34.4627 -155.6872 85.484 80.0324 -41.1921 -160.021 -56.6907 -176.5604 64.6865 177.355 57.4853 -61.2679 60.5176 -59.3521 -178.1053 -134.2771 48.0169 -8.5547 173.7393 108.8531 -68.8529 84.1032 -35.9157 -160.5931 -31.8699 -151.8888 83.4338 -156.0754 83.9058 -40.7717 55.9951 -66.868 176.9909 167.7744 44.9114 -71.2297 -68.3528 168.7842 52.6431 65.8336 -174.0395 -54.5811 -45.5161 74.6109 -165.9307 -173.2667 -53.1397 66.3186 55.5738 -68.4713 173.9259 176.6171 52.572 -65.0308 -65.8622 170.0926 52.4898 -176.8904 67.6271 -58.3279 62.6697 -52.8129 -178.7679 -56.503 -171.9855 62.0595 -56.6074 63.2507 -176.3643 64.4891 -175.6528 -55.2679 -177.2538 -57.3957 62.9893 -55.2673 -177.6006 67.116 70.1502 -52.1831 -167.4664 -172.4175 65.2492 -50.0341 -56.407 66.7427 -177.2308 178.7276 -58.1227 57.9039 60.6396 -176.2107 -60.1841 -104.0162 135.127 18.4605 15.6767 -105.1801 138.1534 140.6693 19.8126 -96.8539 -149.0149 29.8821 91.1179 -89.9851 -28.8152 150.0818 55.1985 177.5518 -66.9023 176.6822 -60.9645 54.5814 -67.4008 54.9525 170.4984 11.4758 131.9648 -110.1734 132.8363 -106.6747 11.1871 -108.7882 11.7008 129.5626 132.0618 -50.1385 -104.6221 73.1776 9.8014 -172.3988 -63.3514 172.599 56.2663 55.1323 -68.9173 174.75 -179.0848 56.8656 -59.4671 179.9452 57.3823 -67.2819 56.6127 -65.9502 169.3856 -58.7468 178.6903 54.0261 -178.4121 -56.0917 69.1771 -54.8848 67.4356 -167.2956 61.8171 -175.8624 -50.5936 -17.888 -134.9511 103.9146 163.2085 46.1454 -74.9888</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </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">354</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 25651 NPrTT= 128934 LenC2= 22268 LenP2D= 69163.</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= 334 RedAO= T EigKep= 6.38D-04 NBF= 334</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</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 14 out of a maximum of 354</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="171">0.00145 0.00230 0.00267 0.00338 0.00414 0.00471 0.00491 0.00524 0.00575 0.00624 0.00679 0.00793 0.00838 0.01019 0.01177 0.01243 0.01328 0.01591 0.01940 0.02137 0.02283 0.02312 0.02533 0.02705 0.03089 0.03342 0.03499 0.03780 0.03957 0.04044 0.04174 0.04224 0.04279 0.04458 0.04553 0.04609 0.04728 0.04786 0.04801 0.04835 0.04883 0.04938 0.05006 0.05175 0.05246 0.05293 0.05324 0.05402 0.05511 0.05554 0.05569 0.05611 0.05723 0.05778 0.05843 0.06010 0.06158 0.06398 0.06442 0.06590 0.06808 0.06967 0.07083 0.07282 0.07395 0.07448 0.07597 0.07673 0.08090 0.08174 0.08234 0.08246 0.08271 0.08382 0.08584 0.08842 0.09517 0.09924 0.10028 0.11057 0.11645 0.11729 0.12525 0.12896 0.13713 0.14437 0.14660 0.15362 0.15625 0.15758 0.15800 0.15992 0.16004 0.16007 0.16027 0.16084 0.16092 0.16274 0.16363 0.17177 0.17708 0.18386 0.18663 0.19454 0.19693 0.21311 0.21677 0.22767 0.23965 0.24421 0.24513 0.25268 0.25795 0.26146 0.26282 0.26908 0.27327 0.27390 0.27459 0.27884 0.28061 0.28073 0.28219 0.28399 0.28542 0.28595 0.28789 0.29212 0.29429 0.29641 0.30372 0.31377 0.31427 0.31505 0.31620 0.31817 0.31897 0.32148 0.32320 0.32492 0.32605 0.32641 0.32723 0.32771 0.32861 0.32887 0.32923 0.32939 0.32995 0.33242 0.33325 0.33384 0.33474 0.33590 0.33859 0.33935 0.34018 0.34072 0.34154 0.34265 0.38042 0.38425 0.39528 0.40384 0.43258 0.49624 0.51202 0.51934 0.52602 0.86050 0.99309</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.06539029D-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">0.00038185 0.00000017</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="402">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="402">2.79958 1.86882 2.80630 1.86882 2.38380 2.79269 1.87518 2.38956 2.73402 1.88806 2.91387 2.98706 2.92544 2.09435 2.95460 2.92759 2.11170 2.96948 2.92126 2.10556 3.01307 2.92658 2.93173 2.97534 2.97900 2.94252 2.92737 2.93989 2.09659 2.95341 2.88917 2.91856 2.09223 2.09711 2.96144 2.08514 2.08921 2.89998 2.09442 2.08674 2.09353 2.09265 2.90842 2.08818 2.08456 2.08854 2.90869 2.10013 2.09141 2.08289 2.08560 2.08643 2.08430 2.08679 2.08848 2.90830 2.09880 2.08621 2.08278 2.88205 2.09559 2.09411 1.90249 1.89326 1.89045 1.86970 1.90420 1.94858 1.89638 1.93302 1.89861 1.88201 1.97762 2.08442 1.84180 1.81042 1.86199 1.87570 1.96971 1.92064 1.82159 2.02678 1.88717 1.81959 1.73726 1.90138 1.96701 2.01543 1.93060 1.90830 1.90177 1.94287 1.93454 1.89053 1.91411 1.87939 1.94770 1.97655 1.84622 1.93903 1.89198 1.85563 1.93186 1.95070 1.82384 1.79600 1.98070 1.98474 1.95912 1.90429 1.90433 1.91557 1.92022 1.85743 1.81965 1.95773 1.92757 1.95744 1.93403 1.86867 1.90332 1.90433 1.96063 1.92397 1.87968 1.89187 1.95841 1.90900 1.91690 1.91374 1.90633 1.85668 2.15926 2.09400 2.02986 1.92006 1.82403 1.90339 1.99548 1.89628 1.92235 1.86689 1.90573 1.90840 1.94689 1.96794 1.86753 1.95722 1.94204 1.90521 1.89321 1.90483 1.85844 1.96662 1.93146 1.93673 1.86995 1.89000 1.86489 1.96315 1.93295 1.92349 1.87206 1.86295 1.90684 1.94256 1.91802 1.89751 1.91424 1.91648 1.87368 1.94870 1.94991 1.80540 1.92734 1.92118 1.90753 2.12733 2.07708 2.07856 1.94763 1.92197 1.93449 1.90880 1.88953 1.85897 -1.30674 0.68412 2.83801 1.35609 -2.77728 -0.72204 -1.11631 1.05177 3.10157 0.05820 2.18146 -2.04921 1.00907 -3.13315 -1.02196 -3.13182 -0.99085 1.12033 -1.05845 1.08252 -3.08948 3.09482 -0.89347 1.04994 0.94324 -3.04505 -1.10165 -1.12224 1.17266 3.11607 -3.04584 1.11008 -0.91264 -0.92009 -3.04736 1.21311 1.15544 -0.97182 -2.99455 3.10617 -1.06079 1.06043 0.81986 2.93608 -1.22588 -1.15792 0.95830 3.07952 -2.81078 1.35045 -0.73253 -0.58958 -2.71154 1.48866 1.37829 -0.74367 -2.82665 -0.95987 -3.04375 1.14802 3.08248 0.99861 -1.09280 1.04589 -1.03799 -3.12940 -2.20858 0.92193 0.05600 -3.09668 2.12989 -1.02278 1.35548 -0.73105 -2.88358 -0.67610 -2.76263 1.36804 -2.85476 1.34189 -0.81063 0.97397 -1.12844 3.05639 2.91041 0.80800 -1.29036 -1.18261 2.99818 0.89982 1.05979 -3.13019 -1.06295 -0.86779 1.22542 -2.99053 -3.10611 -1.01290 1.05434 0.97200 -1.23160 3.02606 3.08812 0.88453 -1.14100 -1.14839 2.93120 0.90568 -3.05099 1.18643 -0.96851 1.14165 -0.90412 -3.05905 -0.92718 -2.97295 1.15530 -0.83223 1.26237 -2.90877 1.26834 -2.92024 -0.80820 -2.96120 -0.86660 1.24544 -0.98677 -3.11454 1.13710 1.23723 -0.89054 -2.92209 -3.01310 1.14232 -0.88923 -0.95935 1.16473 -3.07242 3.11565 -1.04346 1.00258 1.06060 -3.09851 -1.05247 -1.68616 2.48783 0.44993 0.38727 -1.72193 2.52336 2.53710 0.42790 -1.61000 -2.74561 0.41847 1.43135 -1.68776 -0.61388 2.55019 0.95829 3.08335 -1.17161 3.07912 -1.07901 0.94921 -1.16585 0.95921 2.98743 0.11621 2.19904 -1.98220 2.23836 -1.96200 0.13995 -1.95763 0.12520 2.22714 2.16599 -0.96496 -2.02690 1.12534 0.03396 -3.09699 -1.12432 3.03481 0.98878 0.97582 -1.14823 3.08892 3.11666 0.99261 -1.05342 -3.12349 0.97900 -1.12874 1.00790 -1.17279 3.00265 -1.01020 3.09229 0.98455 3.12366 -0.97953 1.13634 -1.03328 1.14672 -3.02060 1.02169 -3.08149 -0.96562 -0.06100 -2.19187 2.07248 3.05877 0.92790 -1.09094</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000070 0.000010 0.002879 0.000382</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.329920e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 2 3 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">13 54 19 55 18 25 58 26 27 59 8 9 14 28 10 15 29 11 18 30 13 16 22 12 19 23 17 21 31 20 26 17 32 33 20 34 35 18 36 37 38 39 24 40 41 42 25 43 44 45 46 47 48 49 50 25 51 52 53 27 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4814 0.9889 1.485 0.9889 1.2615 1.4778 0.9923 1.2645 1.4468 0.9991 1.5419 1.5807 1.5481 1.1083 1.5635 1.5492 1.1175 1.5714 1.5459 1.1142 1.5945 1.5487 1.5514 1.5745 1.5764 1.5571 1.5491 1.5557 1.1095 1.5629 1.529 1.5444 1.1072 1.1098 1.5671 1.1034 1.1056 1.5346 1.1083 1.1042 1.1078 1.1074 1.5391 1.105 1.1031 1.1052 1.5392 1.1114 1.1067 1.1022 1.1036 1.1041 1.103 1.1043 1.1052 1.539 1.1106 1.104 1.1022 1.5251 1.109 1.1081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">13 19 25 27 8 8 8 9 9 14 7 7 7 10 10 15 7 7 7 11 11 18 8 8 8 13 13 16 9 9 9 12 12 19 11 11 11 17 17 21 1 1 1 10 10 20 7 7 7 17 17 32 8 8 8 20 20 34 10 10 10 18 18 36 12 12 12 14 14 38 3 3 9 2 2 2 11 11 24 13 13 13 15 15 41 12 12 12 25 25 43 10 10 10 45 45 46 11 11 11 48 48 49 19 19 19 25 25 51 4 4 4 21 21 24 5 5 13 6 6 6 26 26 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 2 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">54 55 58 59 9 14 28 14 28 28 10 15 29 15 29 29 11 18 30 18 30 30 13 16 22 16 22 22 12 19 23 19 23 23 17 21 31 21 31 31 10 20 26 20 26 26 17 32 33 32 33 33 20 34 35 34 35 35 18 36 37 36 37 37 14 38 39 38 39 39 9 16 16 11 24 40 24 40 40 15 41 42 41 42 42 25 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 25 51 52 51 52 52 21 24 53 24 53 53 13 27 27 26 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="124">109.0096 108.4805 108.3199 107.1427 109.1043 111.6439 108.6526 110.7532 108.782 107.8336 113.3136 119.43 105.5252 103.7293 106.6849 107.465 112.8569 110.0431 104.3693 116.1271 108.1269 104.254 99.5392 108.9396 112.7024 115.4754 110.6139 109.3374 108.9597 111.3106 110.8374 108.3224 109.6736 107.6902 111.5948 113.2436 105.7855 111.0951 108.4026 106.3236 110.6909 111.767 104.5029 102.9015 113.4834 113.714 112.2516 109.1083 109.1087 109.7522 110.021 106.4235 104.2565 112.1726 110.4389 112.1526 110.8126 107.068 109.0517 109.1095 112.3335 110.2358 107.7009 108.396 112.2081 109.3748 109.8342 109.6486 109.2253 106.3799 123.7151 119.979 116.3027 110.0208 104.5062 109.0568 114.3293 108.6492 110.1387 106.9677 109.192 109.3386 111.5485 112.7515 107.0043 112.1415 111.2684 109.1603 108.4738 109.1394 106.4802 112.6832 110.6649 110.9649 107.1366 108.2893 106.8498 112.4754 110.7539 110.2148 107.2659 106.7282 109.2527 111.3013 109.8917 108.7204 109.6774 109.8083 107.3532 111.6514 111.724 103.4399 110.4279 110.0775 109.2929 121.8864 119.0036 119.0973 111.586 110.13 110.8311 109.3549 108.274 106.5132</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="215">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="215">54 54 54 55 55 55 58 58 58 59 59 59 9 9 9 14 14 14 28 28 28 8 8 8 14 14 14 28 28 28 8 8 8 9 9 9 28 28 28 7 7 7 15 15 15 29 29 29 7 7 7 10 10 10 29 29 29 7 7 7 18 18 18 30 30 30 7 7 11 11 30 30 8 8 8 16 16 16 22 22 22 8 8 8 13 13 13 22 22 22 8 8 8 13 13 13 16 16 16 9 9 9 19 19 19 23 23 23 9 9 9 12 12 12 23 23 23 9 9 9 12 12 12 19 19 19 11 11 11 21 21 21 31 31 31 11 11 11 17 17 17 31 31 31 1 1 1 10 10 10 26 26 26 1 1 10 10 20 20 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 10 10 36 36 37 37 2 2 2 11 11 11 40 40 40 12 12 12 43 43 43 44 44 44 19 19 19 51 51 51 52 52 52 5 5 5 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="215">1 1 1 2 2 2 4 4 4 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="215">13 13 13 19 19 19 25 25 25 27 27 27 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="215">10 20 26 11 24 40 21 24 53 26 56 57 10 15 29 10 15 29 10 15 29 11 18 30 11 18 30 11 18 30 17 32 33 17 32 33 17 32 33 13 16 22 13 16 22 13 16 22 20 34 35 20 34 35 20 34 35 12 19 23 12 19 23 12 19 23 3 16 3 16 3 16 1 20 26 1 20 26 1 20 26 18 36 37 18 36 37 18 36 37 45 46 47 45 46 47 45 46 47 17 21 31 17 21 31 17 21 31 2 24 40 2 24 40 2 24 40 48 49 50 48 49 50 48 49 50 14 38 39 14 38 39 14 38 39 25 43 44 25 43 44 25 43 44 15 41 42 15 41 42 15 41 42 5 27 5 27 5 27 12 38 39 12 38 39 12 38 39 13 41 42 13 41 42 13 41 42 3 9 3 9 3 9 25 51 52 25 51 52 25 51 52 4 24 53 4 24 53 4 24 53 4 21 53 4 21 53 4 21 53 6 56 57 6 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="215">-74.8045 39.2625 162.67 77.6368 -159.1884 -41.4375 -63.9638 60.2579 177.7021 3.2803 124.9232 -117.4723 57.811 -179.5154 -58.5606 -179.4452 -56.7716 64.1833 -60.6488 62.0247 -177.0204 177.3202 -51.1904 60.157 54.0446 -174.466 -63.1186 -64.301 67.1884 178.5358 -174.5081 63.6092 -52.2841 -52.711 -174.5938 69.513 66.2093 -55.6734 -171.5667 177.9767 -60.7726 60.7641 46.9758 168.2266 -70.2367 -66.3375 54.9133 176.45 -161.0571 77.364 -41.9841 -33.785 -155.3639 85.288 78.9647 -42.6143 -161.9624 -55.004 -174.3977 65.7692 176.6057 57.2121 -62.621 59.9176 -59.4761 -179.3092 -126.5204 52.8267 3.2318 -177.4211 122.0571 -58.5957 77.6681 -41.8817 -165.205 -38.7319 -158.2817 78.395 -163.559 76.8912 -46.4321 55.8015 -64.6572 175.1173 166.7527 46.294 -73.9316 -67.7613 171.7799 51.5544 60.7315 -179.3376 -60.8952 -49.7128 70.2181 -171.3395 -177.9577 -58.0269 60.4155 55.6979 -70.5504 173.3906 176.9335 50.6851 -65.3739 -65.7865 167.9652 51.9062 -174.8178 67.9674 -55.4943 65.4099 -51.8049 -175.2667 -53.1361 -170.3509 66.1873 -47.6943 72.3233 -166.6593 72.6552 -167.3272 -46.3099 -169.6696 -49.652 71.3653 -56.5381 -178.4466 65.1539 70.8792 -51.0293 -167.4288 -172.6442 65.4474 -50.9521 -54.9709 66.7302 -176.0427 178.5157 -59.7832 57.4438 60.7692 -177.5297 -60.3026 -96.6197 142.5293 25.7645 22.1813 -98.6697 144.5655 145.351 24.5 -92.2648 -157.2897 24.0186 82.0266 -96.6651 -35.1498 146.1585 54.8996 176.6517 -67.1399 176.4145 -61.8333 54.375 -66.8048 54.9473 171.1557 6.6654 126.0067 -113.5589 128.2576 -112.4011 8.0332 -112.1532 7.188 127.6224 124.0803 -55.2928 -116.1553 64.4716 1.9251 -177.4479 -64.4285 173.8745 56.6473 55.9083 -65.7887 176.9841 178.5643 56.8673 -60.3598 -178.9591 56.0946 -64.6701 57.7538 -67.1925 172.0428 -57.8753 177.1784 56.4137 178.9737 -56.1215 65.1105 -59.2048 65.7001 -173.068 58.5368 -176.5584 -55.3264 -3.4497 -125.5401 118.7854 175.2801 53.1897</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="215">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.216466"
                                 y3="0.080419"
                                 z3="-1.94025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.449741"
                                 y3="-1.670532"
                                 z3="1.033632">
                              <property dictRef="g:atomicType">
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                           <atom elementType="O"
                                 id="a3"
                                 x3="0.532888"
                                 y3="-2.408591"
                                 z3="0.66227">
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                           </atom>
                           <atom elementType="O"
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                                 x3="4.971735"
                                 y3="0.046477"
                                 z3="-2.687199">
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                           <atom elementType="O"
                                 id="a5"
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                                 z3="0.873929">
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                                 x3="-5.753251"
                                 y3="-2.353645"
                                 z3="0.052389">
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                                 x3="0.336375"
                                 y3="1.159279"
                                 z3="0.561151">
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                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.996825"
                                 y3="1.24744"
                                 z3="-0.194238">
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.076567"
                                 y3="-0.126121"
                                 z3="0.083199">
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                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.910669"
                                 y3="0.031241"
                                 z3="0.161649">
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                                 x3="2.441511"
                                 y3="-0.27752"
                                 z3="0.819399">
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.307342"
                                 y3="0.999997"
                                 z3="0.587447">
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.243679"
                                 y3="0.452722"
                                 z3="-0.552562">
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                                 x3="1.199491"
                                 y3="2.409454"
                                 z3="0.330163">
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                           </atom>
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                                 id="a15"
                                 x3="-1.905238"
                                 y3="2.468562"
                                 z3="0.028305">
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.239029"
                                 y3="-1.234752"
                                 z3="-0.374812">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.560039"
                                 y3="2.273695"
                                 z3="1.021718">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.169621"
                                 y3="-1.353385"
                                 z3="0.190994">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.225976"
                                 y3="-1.521131"
                                 z3="0.277572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.313748"
                                 y3="1.989569"
                                 z3="-0.386774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.774658"
                                 y3="1.136164"
                                 z3="-0.874018">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.175204"
                                 y3="-0.122016"
                                 z3="1.662625">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.212241"
                                 y3="-0.495122"
                                 z3="2.324743">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.706634"
                                 y3="-1.379546"
                                 z3="-1.168065">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.551011"
                                 y3="-0.107556"
                                 z3="-1.325024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.492452"
                                 y3="-0.278113"
                                 z3="-0.027783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.8483"
                                 y3="-1.577685"
                                 z3="-0.726163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.14046"
                                 y3="1.067703"
                                 z3="1.660044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.76419"
                                 y3="1.204178"
                                 z3="-1.289322">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.305179"
                                 y3="-0.006056"
                                 z3="-1.008845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.222539"
                                 y3="0.887095"
                                 z3="1.225785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.673319"
                                 y3="3.303899"
                                 z3="0.715088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.342721"
                                 y3="2.587156"
                                 z3="-0.752777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.578912"
                                 y3="3.337754"
                                 z3="-0.564136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.893937"
                                 y3="2.792071"
                                 z3="1.084129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.215444"
                                 y3="-1.24031"
                                 z3="-1.482635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.818126"
                                 y3="-2.143622"
                                 z3="-0.104221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.180481"
                                 y3="3.164709"
                                 z3="0.805723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.426894"
                                 y3="2.26728"
                                 z3="2.121113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.624165"
                                 y3="-2.451835"
                                 z3="0.407858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.066144"
                                 y3="2.260209"
                                 z3="0.38161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.654965"
                                 y3="2.467418"
                                 z3="-1.320076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.915666"
                                 y3="1.318583"
                                 z3="-1.544195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.424661"
                                 y3="2.026664"
                                 z3="-0.980361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.762129"
                                 y3="0.711899"
                                 z3="2.069893">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.730958"
                                 y3="-1.04178"
                                 z3="1.888585">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.242086"
                                 y3="-0.170871"
                                 z3="2.238797">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.623981"
                                 y3="0.314756"
                                 z3="2.769879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.669503"
                                 y3="-1.432642"
                                 z3="2.511033">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.16032"
                                 y3="-0.540349"
                                 z3="2.872855">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.853294"
                                 y3="-1.389611"
                                 z3="-1.865835">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.329522"
                                 y3="-2.260473"
                                 z3="-1.433434">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.524942"
                                 y3="-0.208435"
                                 z3="-0.788322">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.627343"
                                 y3="0.675793"
                                 z3="-2.448654">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.262082"
                                 y3="-2.06655"
                                 z3="1.905789">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.972639"
                                 y3="-2.241599"
                                 z3="-0.874384">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.297856"
                                 y3="-1.367244"
                                 z3="-1.720705">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.215491"
                                 y3="0.117596"
                                 z3="-3.294258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.385532"
                                 y3="-1.762019"
                                 z3="0.53358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a54" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a55" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a58" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a59" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 32 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.22109999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H32O6/c1-19-9-15(24)18-13(14(19)5-6-21(19,27)17(26)10-22)4-3-11-7-12(23)8-16(25)20(11,18)2/h11-14,16,18,22-23,25,27H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,17,14,15,20,21,24,16,27,12,25,7,8,18,19,26,9,10,11,13,6,4,3,2,5,1/CRV:15.3,17.3,24.1,26.1/rA:59OOO1OO1OCCCCCCCCCCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s11;s1s10;s7;s8;s10;s12s14;s3s9s16;s2s11;s13s15;s12;s10;s11;s19;s4s21s24;s5s13;s6s26;s7;s8;s9;s12;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s1;s2;s27;s27;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3986895 0.1074549 0.1012238</array>
                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.486934"
                                 y3="-0.175569"
                                 z3="-1.462503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.488645"
                                 y3="-0.369793"
                                 z3="-0.224193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.863847"
                                 y3="-1.570531"
                                 z3="-1.086373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.15526"
                                 y3="1.167894"
                                 z3="1.755749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.800019"
                                 y3="1.213058"
                                 z3="-1.147002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.188377"
                                 y3="-0.055872"
                                 z3="-0.864818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.292334"
                                 y3="0.940126"
                                 z3="1.065779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.697013"
                                 y3="3.334054"
                                 z3="0.736385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.26088"
                                 y3="2.557213"
                                 z3="-0.757166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.635072"
                                 y3="3.356936"
                                 z3="-0.386451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.967156"
                                 y3="2.749342"
                                 z3="1.249513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.130775"
                                 y3="-1.232689"
                                 z3="-1.332788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.799476"
                                 y3="-2.180858"
                                 z3="0.036143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.220734"
                                 y3="3.197329"
                                 z3="0.63965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.55139"
                                 y3="2.35176"
                                 z3="2.047672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.653464"
                                 y3="-2.420918"
                                 z3="0.498873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.12955"
                                 y3="2.111615"
                                 z3="0.523022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.750084"
                                 y3="2.493049"
                                 z3="-1.16869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.83746"
                                 y3="1.214632"
                                 z3="-1.649664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.373222"
                                 y3="1.972978"
                                 z3="-1.176254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.832058"
                                 y3="0.763926"
                                 z3="2.150909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.927174"
                                 y3="-0.995374"
                                 z3="1.937465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.374429"
                                 y3="-0.250737"
                                 z3="2.359323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.749964"
                                 y3="0.34354"
                                 z3="2.873146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.047365"
                                 y3="-1.40031"
                                 z3="2.701577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.42067"
                                 y3="-0.246743"
                                 z3="2.871908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.731801"
                                 y3="-1.425344"
                                 z3="-1.795343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.225791"
                                 y3="-2.336688"
                                 z3="-1.447335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.453045"
                                 y3="-0.250688"
                                 z3="-0.937397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.436569"
                                 y3="0.885383"
                                 z3="-2.392567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.399659"
                                 y3="-2.075786"
                                 z3="1.911659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.991525"
                                 y3="-2.250215"
                                 z3="-1.169534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.079886"
                                 y3="-1.2085"
                                 z3="-2.111182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.048264"
                                 y3="-0.059451"
                                 z3="-3.433433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.308499"
                                 y3="-1.7744"
                                 z3="0.260847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a54" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a55" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a58" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a59" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 32 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.22109999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H32O6/c1-19-9-15(24)18-13(14(19)5-6-21(19,27)17(26)10-22)4-3-11-7-12(23)8-16(25)20(11,18)2/h11-14,16,18,22-23,25,27H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,17,14,15,20,21,24,16,27,12,25,7,8,18,19,26,9,10,11,13,6,4,3,2,5,1/CRV:15.3,17.3,24.1,26.1/rA:59OOO1OO1OCCCCCCCCCCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s11;s1s10;s7;s8;s10;s12s14;s3s9s16;s2s11;s13s15;s12;s10;s11;s19;s4s21s24;s5s13;s6s26;s7;s8;s9;s12;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s1;s2;s27;s27;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3784058 0.1044780 0.0999999</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= 315 317 317 318 318 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 25651 NPrTT= 128934 LenC2= 22168 LenP2D= 68714.</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= 334 RedAO= T EigKep= 6.67D-04 NBF= 334</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</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= 315 315 315 315 316 MxSgAt= 59 MxSgA2= 59.</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">-1268.48710480271</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.70957660963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222471806921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.99058506407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281008454436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1267.96185625312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.028728810950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.99792617793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.036069924813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.11140107570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113474897761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.11186531435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000464238659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.11200899982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143685462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.11201416756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005167748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.11250067745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000486509890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.11251577351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015096056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.11251297258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002800928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.11251619312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003220536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.11251627695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.11251627893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.11251627903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.11251627903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.11251627908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-1269.11251628</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.264141411450e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.675493986700e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.286214136686e+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=      357344 IEndB=      357344 NGot=   939524096 MDV=   939295283</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939295283 LenY=   939183286</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">-5.09657880e-01 1.87126067e+00 -2.49070109e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003080052 -0.010112362 -0.024497783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024807402 0.000663426 0.003537087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018947067 -0.065594863 0.031311505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027274381 0.001353673 -0.019299862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044038858 0.023009225 0.056132179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016211147 -0.013923804 0.012703564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004311812 0.004765862 -0.006159976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002419891 0.000251784 0.006754676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008188639 0.005511881 0.001535838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001041941 0.003621331 -0.005937252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000480850 -0.008257732 -0.003319706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005709164 0.003907103 0.005517105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006658811 0.002119228 0.005491328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000403086 0.004725726 0.002953024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004891369 0.007788340 0.002598739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011676146 -0.008424082 -0.003953207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004851365 0.005059667 0.006731036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022440138 0.047413541 -0.030477628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008144522 -0.010637189 -0.003425938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008818065 0.006911139 0.008358596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007775185 0.000447304 0.006403286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001444967 0.003540618 0.008933654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003737934 -0.002191771 0.004627933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005548806 -0.006654901 0.003622524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000930827 0.000450563 0.003533725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046314008 -0.015870373 -0.054078362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002165333 -0.011026233 -0.006894992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000483907 0.003218490 -0.009350175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074769 -0.002111102 0.002701157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005785887 0.001030073 0.004942440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005786345 0.000212512 -0.005042557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000654899 -0.000292245 0.000617071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001045810 -0.001155271 -0.001916022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001181305 0.001613422 -0.000741425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000869407 -0.001338437 0.001558481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001907008 0.004569189 -0.000672143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005398534 0.001172466 0.002248092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001254123 -0.000101274 -0.000951205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001823431 0.000610317 0.000231125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001143808 0.009320471 -0.002984781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001526635 -0.002225213 -0.001757296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000884042 -0.001888371 -0.002837603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001640979 -0.002905115 -0.003963382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000775267 -0.000768434 0.001023490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002091579 0.003137880 0.001254049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002253390 -0.003771021 -0.001047628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002487176 -0.002043110 0.002300236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001130196 0.003006850 0.003671514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001195626 -0.002951886 0.000304089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005243608 0.002253693 0.002322752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003505062 0.003762892 -0.003112869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002209008 0.002619210 0.002432763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011571094 0.000698003 0.001586342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004856475 0.004462726 -0.003520775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002206829 -0.004836112 0.008657095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000395953 0.008323020 -0.003346159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006104184 0.004582469 -0.001418231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014375676 0.000790720 -0.007583461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000121924 0.002156089 0.001693920</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065594863</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012245605</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">-1269.13707439772</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13708273333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008335609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13708228184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000451497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13708293781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000655979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13708295498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13708296264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13708296313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13708296312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13708296299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000132</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">-1269.13708296</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">1.262921268246e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.604549251490e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.251252524247e+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=      357344 IEndB=      357344 NGot=   939524096 MDV=   939295283</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939295283 LenY=   939183286</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="334">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334</array>
                     <array dataType="xsd:string" dictRef="x:label" size="334">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="334">-18.792190 -18.788400 -18.770531 -18.757233 -18.756318 -18.752474 -10.010154 -10.003866 -9.992160 -9.956236 -9.947813 -9.947493 -9.941689 -9.930067 -9.930038 -9.929395 -9.924120 -9.920944 -9.918946 -9.917536 -9.909032 -9.906309 -9.901241 -9.901138 -9.895627 -9.894570 -9.887155 -0.988742 -0.966634 -0.961693 -0.925184 -0.924989 -0.918484 -0.811459 -0.780820 -0.736671 -0.728053 -0.706983 -0.701606 -0.684881 -0.664584 -0.654001 -0.644935 -0.624763 -0.614064 -0.580900 -0.565261 -0.559908 -0.546095 -0.530152 -0.516104 -0.498752 -0.493922 -0.482874 -0.481230 -0.464683 -0.457572 -0.446219 -0.445934 -0.431741 -0.430084 -0.422478 -0.417142 -0.409688 -0.408012 -0.403964 -0.398808 -0.388547 -0.384637 -0.381974 -0.375809 -0.373189 -0.366245 -0.364635 -0.361526 -0.357138 -0.350000 -0.344418 -0.339242 -0.335842 -0.332552 -0.328120 -0.323602 -0.320938 -0.318042 -0.314398 -0.311074 -0.305796 -0.304859 -0.296793 -0.293689 -0.287632 -0.285579 -0.280792 -0.271605 -0.267735 -0.253563 -0.252694 -0.233690 -0.220520 -0.218494 -0.213668 -0.203159 -0.093263 -0.083144 0.003208 0.032817 0.041274 0.046050 0.051336 0.054202 0.065025 0.065628 0.068737 0.084598 0.087286 0.091751 0.094149 0.098595 0.100876 0.107016 0.110453 0.116482 0.119462 0.124727 0.125622 0.127920 0.131451 0.134515 0.136577 0.139774 0.140347 0.145695 0.148865 0.154318 0.158980 0.164965 0.167473 0.171043 0.173830 0.176529 0.180418 0.182154 0.186670 0.188700 0.194689 0.198572 0.201590 0.202370 0.206296 0.211365 0.215661 0.219232 0.221801 0.226240 0.229229 0.231603 0.237894 0.243282 0.248855 0.253079 0.253923 0.265455 0.269347 0.277533 0.282695 0.285129 0.291759 0.297838 0.311730 0.313467 0.316989 0.325851 0.327260 0.331431 0.337217 0.340456 0.346553 0.351872 0.363393 0.366401 0.372228 0.378340 0.388067 0.389557 0.393311 0.396989 0.401082 0.407809 0.418247 0.421152 0.430541 0.434103 0.440593 0.447318 0.453759 0.457790 0.464253 0.469771 0.471732 0.477748 0.493371 0.494998 0.499209 0.505084 0.511770 0.520501 0.525907 0.534988 0.540466 0.549387 0.555964 0.568282 0.569746 0.573752 0.586518 0.593426 0.600325 0.613733 0.623694 0.629857 0.631917 0.642529 0.649053 0.664676 0.671346 0.703694 0.723581 0.738501 0.744500 0.761304 0.769594 0.783287 0.805969 0.813957 0.825430 0.833131 0.843262 0.843773 0.846431 0.858003 0.866099 0.869905 0.881000 0.888230 0.897586 0.900513 0.906665 0.922405 0.926665 0.936180 0.954914 0.961527 0.965164 0.974460 0.983962 0.993622 0.998818 1.002685 1.012789 1.021579 1.035995 1.044167 1.053281 1.067150 1.078720 1.090700 1.098197 1.109474 1.111578 1.119105 1.127311 1.144992 1.153392 1.167640 1.170539 1.173062 1.180809 1.187485 1.193348 1.202770 1.214209 1.219232 1.232088 1.245646 1.252745 1.261437 1.292469 1.301575 1.320362 1.341572 1.355882 1.390906 1.414369 1.429563 1.446621 1.456369 1.478982 1.528080 1.575907 1.631950 1.650305 1.713254 1.732675 1.771120 1.800480 1.820765 22.374295 22.469453 22.498719 22.554911 22.577623 22.583599 22.593710 22.603557 22.617464 22.631399 22.648910 22.661347 22.672424 22.678908 22.681254 22.691795 22.695128 22.710928 22.735108 22.750832 22.756269 41.492109 41.531079 41.534129 41.541942 41.556293 41.566099</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT18267S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T16:12:51.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="334">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.457696 -0.456268 -0.159128 -0.423373 -0.179661 -0.432752 -0.083208 -0.158579 -0.347687 0.326183 0.349212 -0.062290 0.172018 -0.532560 -0.565986 -0.644337 -0.503747 0.129109 -0.223009 -0.574938 -0.548505 -0.832170 -0.874648 -0.516405 -0.086055 0.057230 -0.390044 0.241429 0.205734 0.257699 0.237005 0.223915 0.216341 0.227836 0.246527 0.254722 0.246906 0.207973 0.217776 0.287781 0.274043 0.235296 0.199026 0.224964 0.253343 0.246087 0.237094 0.223570 0.264790 0.218933 0.195076 0.241773 0.264029 0.348034 0.346311 0.256612 0.244439 0.314416 0.359817</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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                        id="a29"
                        x3="-0.80001931"
                        y3="1.21305841"
                        z3="-1.1470017"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.18837738"
                        y3="-0.05587244"
                        z3="-0.8648177"/>
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                        id="a31"
                        x3="4.29233415"
                        y3="0.94012593"
                        z3="1.06577922"/>
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                        id="a32"
                        x3="0.69701321"
                        y3="3.33405381"
                        z3="0.73638494"/>
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                        id="a33"
                        x3="1.26087973"
                        y3="2.55721294"
                        z3="-0.75716558"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.63507202"
                        y3="3.35693607"
                        z3="-0.38645146"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.96715589"
                        y3="2.74934153"
                        z3="1.2495134"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.13077501"
                        y3="-1.23268903"
                        z3="-1.33278827"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.79947567"
                        y3="-2.18085775"
                        z3="0.03614254"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.22073408"
                        y3="3.19732877"
                        z3="0.63964994"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.55139012"
                        y3="2.35175999"
                        z3="2.04767236"/>
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                        id="a40"
                        x3="2.65346442"
                        y3="-2.4209183"
                        z3="0.49887344"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.12955019"
                        y3="2.11161516"
                        z3="0.52302205"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.75008355"
                        y3="2.49304892"
                        z3="-1.16868961"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.83745975"
                        y3="1.21463191"
                        z3="-1.64966394"/>
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                        id="a44"
                        x3="4.37322185"
                        y3="1.97297839"
                        z3="-1.17625374"/>
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                        id="a45"
                        x3="-2.83205776"
                        y3="0.76392573"
                        z3="2.15090923"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.92717434"
                        y3="-0.99537429"
                        z3="1.93746465"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.37442901"
                        y3="-0.25073654"
                        z3="2.35932289"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.74996433"
                        y3="0.3435402"
                        z3="2.87314615"/>
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                        id="a49"
                        x3="2.04736502"
                        y3="-1.40030992"
                        z3="2.70157738"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.42067043"
                        y3="-0.24674262"
                        z3="2.87190756"/>
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                        id="a51"
                        x3="2.73180146"
                        y3="-1.42534419"
                        z3="-1.79534335"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.22579129"
                        y3="-2.33668828"
                        z3="-1.4473346"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.45304469"
                        y3="-0.25068775"
                        z3="-0.93739666"/>
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                        id="a54"
                        x3="-2.4365688"
                        y3="0.88538332"
                        z3="-2.39256689"/>
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                        id="a55"
                        x3="4.39965851"
                        y3="-2.07578553"
                        z3="1.91165862"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.9915247"
                        y3="-2.25021469"
                        z3="-1.16953407"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.07988638"
                        y3="-1.20849988"
                        z3="-2.11118171"/>
                  <atom elementType="H"
                        id="a58"
                        x3="4.0482642"
                        y3="-0.0594515"
                        z3="-3.43343289"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.30849934"
                        y3="-1.77440008"
                        z3="0.2608471"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a54" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a58" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a59" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.22109999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H32O6/c1-19-9-15(24)18-13(14(19)5-6-21(19,27)17(26)10-22)4-3-11-7-12(23)8-16(25)20(11,18)2/h11-14,16,18,22-23,25,27H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,17,14,15,20,21,24,16,27,12,25,7,8,18,19,26,9,10,11,13,6,4,3,2,5,1/CRV:15.3,17.3,24.1,26.1/rA:59OOO1OO1OCCCCCCCCCCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s11;s1s10;s7;s8;s10;s12s14;s3s9s16;s2s11;s13s15;s12;s10;s11;s19;s4s21s24;s5s13;s6s26;s7;s8;s9;s12;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s1;s2;s27;s27;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192867</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H32O6)]</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="-3.03961"
                        y3="0.19181"
                        z3="-2.02744"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.5719"
                        y3="-1.68258"
                        z3="1.02074"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.45235"
                        y3="-2.37807"
                        z3="1.10706"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.87523"
                        y3="-0.09264"
                        z3="-2.88598"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.20347"
                        y3="-0.08902"
                        z3="0.78035"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.99968"
                        y3="-2.28247"
                        z3="-0.5421"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3302"
                        y3="1.18829"
                        z3="0.66155"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.03379"
                        y3="1.25068"
                        z3="-0.05487"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.07543"
                        y3="-0.14054"
                        z3="0.24044"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.95003"
                        y3="0.02115"
                        z3="0.25069"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.50979"
                        y3="-0.26185"
                        z3="0.87058"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.34189"
                        y3="1.02218"
                        z3="0.49932"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.24329"
                        y3="0.44204"
                        z3="-0.58157"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.1995"
                        y3="2.42912"
                        z3="0.34346"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.96213"
                        y3="2.46847"
                        z3="0.18023"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.23868"
                        y3="-1.26769"
                        z3="-0.2303"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.61857"
                        y3="2.31825"
                        z3="0.94284"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.14113"
                        y3="-1.35656"
                        z3="0.43554"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.27384"
                        y3="-1.52474"
                        z3="0.31694"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.37704"
                        y3="1.96786"
                        z3="-0.27064"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.73352"
                        y3="1.08627"
                        z3="-1.00492"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.29025"
                        y3="-0.11202"
                        z3="1.75845"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.42449"
                        y3="-0.40164"
                        z3="2.41903"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.65126"
                        y3="-1.43497"
                        z3="-1.17243"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.48693"
                        y3="-0.17557"
                        z3="-1.4625"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.48864"
                        y3="-0.36979"
                        z3="-0.22419"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.86385"
                        y3="-1.57053"
                        z3="-1.08637"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.15526"
                        y3="1.16789"
                        z3="1.75575"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.80002"
                        y3="1.21306"
                        z3="-1.1470"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.18838"
                        y3="-0.05587"
                        z3="-0.86482"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.29233"
                        y3="0.94013"
                        z3="1.06578"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.69701"
                        y3="3.33405"
                        z3="0.73639"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.26088"
                        y3="2.55721"
                        z3="-0.75717"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.63507"
                        y3="3.35694"
                        z3="-0.38645"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.96716"
                        y3="2.74934"
                        z3="1.24951"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.13078"
                        y3="-1.23269"
                        z3="-1.33279"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.79948"
                        y3="-2.18086"
                        z3="0.03614"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.22073"
                        y3="3.19733"
                        z3="0.63965"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.55139"
                        y3="2.35176"
                        z3="2.04767"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.65346"
                        y3="-2.42092"
                        z3="0.49887"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.12955"
                        y3="2.11162"
                        z3="0.52302"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.75008"
                        y3="2.49305"
                        z3="-1.16869"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.83746"
                        y3="1.21463"
                        z3="-1.64966"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.37322"
                        y3="1.97298"
                        z3="-1.17625"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.83206"
                        y3="0.76393"
                        z3="2.15091"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.92717"
                        y3="-0.99537"
                        z3="1.93747"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.37443"
                        y3="-0.25074"
                        z3="2.35932"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.74996"
                        y3="0.34354"
                        z3="2.87315"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.04737"
                        y3="-1.40031"
                        z3="2.70158"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.42067"
                        y3="-0.24674"
                        z3="2.87191"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.7318"
                        y3="-1.42534"
                        z3="-1.79534"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.22579"
                        y3="-2.33669"
                        z3="-1.44734"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.45305"
                        y3="-0.25069"
                        z3="-0.9374"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.43657"
                        y3="0.88538"
                        z3="-2.39257"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.39966"
                        y3="-2.07579"
                        z3="1.91166"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.99153"
                        y3="-2.25021"
                        z3="-1.16953"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.07989"
                        y3="-1.2085"
                        z3="-2.11118"/>
                  <atom elementType="H"
                        id="a58"
                        x3="4.04826"
                        y3="-0.05945"
                        z3="-3.43343"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.3085"
                        y3="-1.7744"
                        z3="0.26085"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a54" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a58" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a59" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
               </bondArray>
               <formula concise="C 21 H 32 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.22109999999975</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/C21H32O6/c1-19-9-15(24)18-13(14(19)5-6-21(19,27)17(26)10-22)4-3-11-7-12(23)8-16(25)20(11,18)2/h11-14,16,18,22-23,25,27H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,17,14,15,20,21,24,16,27,12,25,7,8,18,19,26,9,10,11,13,6,4,3,2,5,1/CRV:15.3,17.3,24.1,26.1/rA:59OOO1OO1OCCCCCCCCCCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s11;s1s10;s7;s8;s10;s12s14;s3s9s16;s2s11;s13s15;s12;s10;s11;s19;s4s21s24;s5s13;s6s26;s7;s8;s9;s12;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s1;s2;s27;s27;s4;s6;/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-24361.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=000192867-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">000192867</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000251 0.000058 0.045633 0.011405</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">-1.017408e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2821.2383738433</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">334</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">776</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">334</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">C21H32O6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.050234"
                                 y3="0.200824"
                                 z3="2.033895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.522337"
                                 y3="-1.707894"
                                 z3="-1.089051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.387734"
                                 y3="-2.300681"
                                 z3="-1.213569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.853545"
                                 y3="-0.311328"
                                 z3="2.888671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.213221"
                                 y3="0.103911"
                                 z3="-0.786905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.06427"
                                 y3="-2.129893"
                                 z3="0.429622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.348764"
                                 y3="1.242642"
                                 z3="-0.600615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.015125"
                                 y3="1.303542"
                                 z3="0.11612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.061365"
                                 y3="-0.121842"
                                 z3="-0.241618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.959402"
                                 y3="0.11184"
                                 z3="-0.248278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.493995"
                                 y3="-0.247316"
                                 z3="-0.874846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.355278"
                                 y3="0.997709"
                                 z3="-0.442365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.244401"
                                 y3="0.523619"
                                 z3="0.601156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.246348"
                                 y3="2.446149"
                                 z3="-0.223232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.913857"
                                 y3="2.552722"
                                 z3="-0.062569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.279876"
                                 y3="-1.214727"
                                 z3="0.172373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.66387"
                                 y3="2.330011"
                                 z3="-0.825272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.099075"
                                 y3="-1.304828"
                                 z3="-0.49506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.226644"
                                 y3="-1.552638"
                                 z3="-0.38033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.341306"
                                 y3="2.065132"
                                 z3="0.362314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.744625"
                                 y3="0.98159"
                                 z3="1.06374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.29897"
                                 y3="0.057924"
                                 z3="-1.7611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.409224"
                                 y3="-0.311979"
                                 z3="-2.42828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.602418"
                                 y3="-1.542078"
                                 z3="1.112125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.466896"
                                 y3="-0.317902"
                                 z3="1.462351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.5077"
                                 y3="-0.240729"
                                 z3="0.204246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.913275"
                                 y3="-1.4715"
                                 z3="1.008368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.176077"
                                 y3="1.277944"
                                 z3="-1.694798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.784991"
                                 y3="1.209007"
                                 z3="1.205574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.173563"
                                 y3="-0.092016"
                                 z3="0.866556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.304911"
                                 y3="0.919911"
                                 z3="-1.010791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.766342"
                                 y3="3.380245"
                                 z3="-0.573742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.308034"
                                 y3="2.520785"
                                 z3="0.882287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.567301"
                                 y3="3.405517"
                                 z3="0.545801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.909627"
                                 y3="2.883678"
                                 z3="-1.117426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.173881"
                                 y3="-1.234245"
                                 z3="1.275432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.86143"
                                 y3="-2.100778"
                                 z3="-0.137563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.285884"
                                 y3="3.179316"
                                 z3="-0.480179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.600212"
                                 y3="2.417097"
                                 z3="-1.927387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.58572"
                                 y3="-2.424296"
                                 z3="-0.605131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.088259"
                                 y3="2.263899"
                                 z3="-0.424698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.704042"
                                 y3="2.556144"
                                 z3="1.283619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.850265"
                                 y3="1.100662"
                                 z3="1.712622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.404669"
                                 y3="1.843832"
                                 z3="1.277539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.81897"
                                 y3="0.963977"
                                 z3="-2.112559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.95614"
                                 y3="-0.800672"
                                 z3="-1.982403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.385208"
                                 y3="-0.074022"
                                 z3="-2.366615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.753602"
                                 y3="0.469543"
                                 z3="-2.847672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.009307"
                                 y3="-1.287012"
                                 z3="-2.758091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.409891"
                                 y3="-0.159591"
                                 z3="-2.872021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.68192"
                                 y3="-1.539997"
                                 z3="1.733564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.154816"
                                 y3="-2.469109"
                                 z3="1.344988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.432249"
                                 y3="-0.391097"
                                 z3="0.935583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.431877"
                                 y3="0.861938"
                                 z3="2.432117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.343043"
                                 y3="-2.05452"
                                 z3="-1.99774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.057458"
                                 y3="-2.174838"
                                 z3="1.060568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.123218"
                                 y3="-1.153108"
                                 z3="2.048812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.026254"
                                 y3="-0.284354"
                                 z3="3.435975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="6.359029"
                                 y3="-1.577393"
                                 z3="-0.348897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a54" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a55" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a58" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a59" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 32 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.22109999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H32O6/c1-19-9-15(24)18-13(14(19)5-6-21(19,27)17(26)10-22)4-3-11-7-12(23)8-16(25)20(11,18)2/h11-14,16,18,22-23,25,27H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,17,14,15,20,21,24,16,27,12,25,7,8,18,19,26,9,10,11,13,6,4,3,2,5,1/CRV:15.3,17.3,24.1,26.1/rA:59OOO1OO1OCCCCCCCCCCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s11;s1s10;s7;s8;s10;s12s14;s3s9s16;s2s11;s13s15;s12;s10;s11;s19;s4s21s24;s5s13;s6s26;s7;s8;s9;s12;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s1;s2;s27;s27;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3784058 0.1044780 0.0999999</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= 25651 NPrTT= 128934 LenC2= 22168 LenP2D= 68714.</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= 334 RedAO= T EigKep= 6.67D-04 NBF= 334</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</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= 314 315 315 316 316 MxSgAt= 59 MxSgA2= 59.</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">-1268.52892645919</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.73662823803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207701778838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.95204484592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.215416607888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1267.30696528125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.645079564672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.94805711832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.641091837079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13594491454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187887796219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13592597232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018942224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13637756723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000451594908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13640556483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027997602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13641259110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007026272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13714919554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000736604438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13716368244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014486905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13716143247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002249975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13716393433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002501863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13716399680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13716399892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13716399917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13716399916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.13716399919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1269.13716400</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">1.262920856866e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.604548793826e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.251252399118e+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=      357904 IEndB=      357904 NGot=   939524096 MDV=   939294723</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939294723 LenY=   939182726</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=111111111</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= 939523168 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= 750000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 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 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 2.59D+02 3.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 6.26D+01 1.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 8.33D-02 2.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 4.06D-05 4.49D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 3.50D-09 3.78D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 3.83D-13 5.13D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 1.79D-15 2.27D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.13D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 805 with 180 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 232.98 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">274.961 -3.110 218.351 0.258 0.410 205.624</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">400.422 1.348 382.834 -5.423 5.274 393.859</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">PT16348.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T17:21:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-18.79219 -18.78840 -18.77053 -18.75724 -18.75633 -18.75248 -10.01016 -10.00387 -9.99216 -9.95624 -9.94781 -9.94750 -9.94169 -9.93006 -9.93004 -9.92940 -9.92413 -9.92094 -9.91895 -9.91754 -9.90904 -9.90632 -9.90124 -9.90114 -9.89563 -9.89457 -9.88716 -0.98874 -0.96664 -0.96169 -0.92519 -0.92499 -0.91848 -0.81146 -0.78082 -0.73667 -0.72805 -0.70698 -0.70161 -0.68488 -0.66458 -0.65400 -0.64493 -0.62476 -0.61406 -0.58090 -0.56526 -0.55991 -0.54610 -0.53015 -0.51610 -0.49875 -0.49392 -0.48287 -0.48123 -0.46468 -0.45757 -0.44622 -0.44594 -0.43174 -0.43008 -0.42248 -0.41714 -0.40969 -0.40801 -0.40396 -0.39881 -0.38855 -0.38464 -0.38197 -0.37581 -0.37319 -0.36624 -0.36463 -0.36153 -0.35714 -0.35000 -0.34442 -0.33924 -0.33584 -0.33255 -0.32812 -0.32360 -0.32094 -0.31804 -0.31440 -0.31107 -0.30580 -0.30486 -0.29679 -0.29369 -0.28763 -0.28558 -0.28079 -0.27161 -0.26773 -0.25356 -0.25269 -0.23369 -0.22052 -0.21850 -0.21367 -0.20316</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="231">-0.09327 -0.08315 0.00321 0.03281 0.04127 0.04605 0.05133 0.05419 0.06503 0.06563 0.06873 0.08459 0.08728 0.09174 0.09414 0.09859 0.10088 0.10702 0.11045 0.11648 0.11946 0.12472 0.12562 0.12792 0.13145 0.13451 0.13658 0.13977 0.14034 0.14570 0.14886 0.15432 0.15898 0.16496 0.16747 0.17104 0.17383 0.17652 0.18041 0.18215 0.18667 0.18870 0.19469 0.19857 0.20159 0.20237 0.20629 0.21136 0.21566 0.21923 0.22180 0.22624 0.22923 0.23160 0.23789 0.24328 0.24886 0.25308 0.25392 0.26545 0.26935 0.27752 0.28269 0.28512 0.29174 0.29783 0.31172 0.31346 0.31698 0.32584 0.32725 0.33143 0.33721 0.34045 0.34654 0.35187 0.36339 0.36640 0.37223 0.37834 0.38806 0.38955 0.39331 0.39698 0.40107 0.40781 0.41824 0.42115 0.43054 0.43410 0.44058 0.44731 0.45375 0.45778 0.46425 0.46977 0.47172 0.47775 0.49336 0.49499 0.49920 0.50508 0.51176 0.52049 0.52592 0.53499 0.54047 0.54939 0.55595 0.56828 0.56973 0.57375 0.58650 0.59343 0.60030 0.61374 0.62369 0.62984 0.63189 0.64252 0.64905 0.66467 0.67134 0.70367 0.72356 0.73848 0.74449 0.76129 0.76958 0.78328 0.80597 0.81395 0.82543 0.83312 0.84325 0.84377 0.84643 0.85799 0.86610 0.86989 0.88100 0.88823 0.89758 0.90051 0.90666 0.92240 0.92666 0.93617 0.95491 0.96153 0.96516 0.97446 0.98395 0.99362 0.99881 1.00268 1.01279 1.02157 1.03600 1.04417 1.05328 1.06715 1.07872 1.09070 1.09819 1.10948 1.11157 1.11911 1.12731 1.14499 1.15339 1.16764 1.17054 1.17306 1.18081 1.18748 1.19335 1.20276 1.21420 1.21923 1.23208 1.24565 1.25274 1.26143 1.29247 1.30157 1.32036 1.34158 1.35588 1.39091 1.41437 1.42956 1.44662 1.45636 1.47897 1.52808 1.57591 1.63194 1.65030 1.71326 1.73267 1.77112 1.80048 1.82076 22.37429 22.46945 22.49872 22.55491 22.57762 22.58360 22.59371 22.60356 22.61746 22.63140 22.64891 22.66134 22.67242 22.67890 22.68125 22.69179 22.69513 22.71093 22.73510 22.75083 22.75626 41.49210 41.53107 41.53413 41.54194 41.55629 41.56610</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.466580 -0.459413 -0.193283 -0.431830 -0.236779 -0.445446 -0.146074 -0.123260 -0.283025 0.297471 0.352970 -0.069337 0.186753 -0.499710 -0.550136 -0.630959 -0.486515 0.124965 -0.231132 -0.559344 -0.530938 -0.796860 -0.866268 -0.486482 -0.090019 0.056220 -0.364053 0.250498 0.181893 0.226405 0.234190 0.221741 0.208959 0.229889 0.243887 0.254817 0.249690 0.203512 0.218353 0.272329 0.280066 0.236684 0.191044 0.223026 0.245192 0.242003 0.237059 0.222521 0.260753 0.223079 0.184559 0.243889 0.261719 0.349404 0.349385 0.244708 0.257747 0.312982 0.367078</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O 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="27">-0.117176 -0.110028 -0.193283 -0.118848 -0.236779 -0.078368 0.104424 0.058633 -0.056620 0.297471 0.352970 0.164853 0.186753 -0.069010 -0.076360 -0.126452 -0.064650 0.124965 0.041197 -0.042594 -0.116868 -0.072606 -0.159914 -0.058033 0.171700 0.056220 0.138402</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">2.38222538e-02 2.08560579e+00 1.64794035e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.74961188e+02 -3.10985168e+00 2.18351078e+02 2.58133333e-01 4.09711336e-01 2.05624414e+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">-5.5071 -0.0004 0.0003 0.0006 13.1290 16.0139 33.6241 44.1946 48.4547</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.440406</scalar>
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                  </module>
               </property>
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               <property dictRef="cc:multipole">
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   </module>
</module>
