<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260987</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.81828"
                        y3="-0.17209"
                        z3="2.0469"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.69623"
                        y3="-0.02528"
                        z3="0.60238"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.39998"
                        y3="0.71925"
                        z3="0.2980"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.68427"
                        y3="-1.47307"
                        z3="0.10744"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.95678"
                        y3="0.63401"
                        z3="0.04557"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.03182"
                        y3="0.70014"
                        z3="0.03917"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.80365"
                        y3="0.03269"
                        z3="0.28452"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.01651"
                        y3="2.0975"
                        z3="-0.18049"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.40063"
                        y3="2.12338"
                        z3="0.09649"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.30264"
                        y3="-0.01377"
                        z3="0.00864"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.78072"
                        y3="2.79541"
                        z3="-0.14193"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.49509"
                        y3="0.70566"
                        z3="-0.24302"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.3311"
                        y3="-1.75473"
                        z3="-1.22107"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.12602"
                        y3="0.65378"
                        z3="0.81816"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.05139"
                        y3="-2.51777"
                        z3="0.9655"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.97971"
                        y3="1.15924"
                        z3="-1.25483"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.25597"
                        y3="2.79969"
                        z3="-0.43597"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.43834"
                        y3="2.13512"
                        z3="-0.4658"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.38337"
                        y3="-1.41591"
                        z3="0.22361"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.61196"
                        y3="1.01573"
                        z3="2.83593"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.73817"
                        y3="0.01878"
                        z3="-0.27512"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.34331"
                        y3="-3.07292"
                        z3="-1.68252"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.29768"
                        y3="1.21928"
                        z3="0.30798"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.0598"
                        y3="-3.83599"
                        z3="0.49967"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.15315"
                        y3="1.72182"
                        z3="-1.76366"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.60049"
                        y3="-2.06768"
                        z3="0.18894"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.70693"
                        y3="-4.11582"
                        z3="-0.82351"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.31281"
                        y3="1.75736"
                        z3="-0.98234"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.78983"
                        y3="-1.34469"
                        z3="-0.06265"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.81981"
                        y3="-1.04653"
                        z3="0.46937"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.3420"
                        y3="2.67398"
                        z3="0.13491"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.77645"
                        y3="3.87306"
                        z3="-0.30124"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.04575"
                        y3="-0.94721"
                        z3="-1.89416"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.11492"
                        y3="0.21338"
                        z3="1.8178"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.32665"
                        y3="-2.29648"
                        z3="1.99997"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.08364"
                        y3="1.12783"
                        z3="-1.87443"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.20658"
                        y3="3.87518"
                        z3="-0.60288"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.37557"
                        y3="2.65711"
                        z3="-0.65765"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.46666"
                        y3="-1.97662"
                        z3="0.41809"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.23762"
                        y3="1.84023"
                        z3="2.48468"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.91877"
                        y3="0.68461"
                        z3="3.83531"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.5518"
                        y3="1.2902"
                        z3="2.82643"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.64963"
                        y3="0.58212"
                        z3="-0.46943"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.07023"
                        y3="-3.28794"
                        z3="-2.71398"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.20096"
                        y3="1.23387"
                        z3="0.91515"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.34467"
                        y3="-4.64436"
                        z3="1.17057"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.16473"
                        y3="2.12953"
                        z3="-2.77285"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.65579"
                        y3="-3.14253"
                        z3="0.35485"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.71661"
                        y3="-5.14162"
                        z3="-1.18589"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.22523"
                        y3="2.19662"
                        z3="-1.38027"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.7407"
                        y3="-1.87427"
                        z3="-0.08634"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
               </bondArray>
               <formula concise="C28H22O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.29899999999975</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/C28H22O/c1-29-28(23-11-4-2-5-12-23,24-13-6-3-7-14-24)25-19-18-22-17-16-21-10-8-9-15-26(21)27(22)20-25/h2-20H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,27,28,22,24,23,25,29,26,21,13,15,14,16,19,18,17,11,9,7,12,8,4,5,3,10,6,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:51OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s3;s6;s8s9;s10;s4;s5;s4;s5;s8;s12s17;s10;s1;s12;s13;s14;s15;s16;s19;s22s24;s23s25;s21s26;s7;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/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-17484.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=000260987.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">000260987</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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 0 0 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="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 20 3 4 5 7 9 13 15 14 16 7 8 10 30 11 17 11 31 12 19 32 18 21 22 33 23 34 24 35 25 36 18 37 38 26 39 40 41 42 29 43 27 44 28 45 27 46 28 47 29 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4571 1.4408 1.5255 1.5301 1.5276 1.3857 1.4185 1.4032 1.4009 1.4016 1.4027 1.4192 1.4146 1.4579 1.0951 1.4198 1.4473 1.3799 1.0912 1.4152 1.4208 1.0894 1.4478 1.4206 1.3967 1.0893 1.3974 1.0924 1.3981 1.0931 1.3973 1.0899 1.3567 1.0895 1.0898 1.3811 1.0921 1.093 1.0966 1.0952 1.3809 1.089 1.3992 1.0884 1.3981 1.0885 1.3977 1.0884 1.3988 1.0885 1.4144 1.089 1.088 1.088 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">2 1 1 1 3 3 4 2 2 7 2 2 13 2 2 14 7 7 8 3 3 6 6 6 11 3 3 11 6 6 12 8 8 9 10 10 18 4 4 22 5 5 23 4 4 24 5 5 25 8 8 18 12 12 17 10 10 26 1 1 1 40 40 41 12 12 29 13 13 27 14 14 28 15 15 27 16 16 28 19 19 29 22 22 24 23 23 25 21 21 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">20 3 4 5 4 5 5 7 9 9 13 15 15 14 16 16 8 10 10 6 30 30 11 17 17 11 31 31 12 19 19 9 32 32 18 21 21 22 33 33 23 34 34 24 35 35 25 36 36 18 37 37 17 38 38 26 39 39 40 41 42 41 42 42 29 43 43 27 44 44 28 45 45 27 46 46 28 47 47 29 48 48 24 49 49 25 50 50 26 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">116.6052 108.5512 103.0615 109.616 112.9926 114.6954 107.2717 119.8797 120.734 119.3036 119.8772 120.3618 119.7473 119.5741 120.8648 119.4803 118.8191 121.8477 119.3332 121.3557 119.9646 118.6794 119.3919 119.8286 120.7791 120.4135 119.6586 119.9274 119.2912 121.9778 118.731 120.6956 119.0593 120.245 119.7511 119.7045 120.5444 120.003 120.1422 119.8547 120.2592 119.3572 120.3803 120.0416 119.6491 120.3088 120.1393 120.1871 119.6732 120.8371 117.8508 121.3121 120.9587 117.7921 121.2492 120.7969 119.0745 120.1286 111.3416 102.1272 109.9055 111.1306 111.2413 110.758 120.4426 119.0979 120.4595 120.1922 119.8244 119.9833 120.1158 119.838 120.0449 120.1753 119.7649 120.0597 120.2036 119.8257 119.9701 120.2835 120.4464 119.2702 119.84 120.0392 120.1206 119.7864 120.1316 120.0808 120.0415 120.6402 119.3183</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="136">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">20 20 20 2 2 2 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 9 9 2 2 7 7 2 2 15 15 2 2 13 13 2 2 16 16 2 2 14 14 8 8 10 10 7 7 10 10 7 7 8 8 6 6 17 17 6 6 11 11 3 3 31 31 6 6 19 19 6 6 12 12 10 10 21 21 10 10 18 18 4 4 33 33 5 5 34 34 4 4 35 35 5 5 36 36 8 8 37 37 10 10 39 39 12 12 43 43 13 13 44 44 14 14 45 45 15 15 46 46 16 16 47 47 19 19 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">2 2 2 20 20 20 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 17 17 17 17 11 11 11 11 12 12 12 12 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 18 18 18 18 26 26 26 26 29 29 29 29 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">3 4 5 40 41 42 7 9 7 9 7 9 13 15 13 15 13 15 14 16 14 16 14 16 6 30 6 30 11 31 11 31 22 33 22 33 24 35 24 35 23 34 23 34 25 36 25 36 3 30 3 30 11 17 11 17 12 19 12 19 9 32 9 32 18 37 18 37 8 32 8 32 18 21 18 21 26 39 26 39 17 38 17 38 29 43 29 43 27 44 27 44 28 45 28 45 27 46 27 46 28 47 28 47 12 38 12 38 29 48 29 48 26 51 26 51 24 49 24 49 25 50 25 50 22 49 22 49 23 50 23 50 21 51 21 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">48.9001 168.9543 -77.0761 52.2696 170.9436 -71.4526 81.1817 -95.4884 -32.4811 150.8487 -155.8563 27.4736 -168.2232 13.1285 -51.272 130.0797 76.1163 -102.5321 -17.6623 165.6231 -140.05 43.2355 93.5646 -83.1499 -178.3584 1.4111 -1.6405 178.129 178.2067 -1.5337 1.5175 -178.2228 -178.8115 1.2694 -0.1549 179.9261 178.919 -1.3217 0.2689 -179.9718 -178.1808 1.1582 -1.4204 177.9187 178.0135 -1.7936 1.2959 -178.5112 0.6908 -179.0816 -179.3449 0.8828 0.395 -179.8502 -179.5702 0.1845 179.9045 -0.0544 -0.1314 179.9097 -0.5087 179.3503 179.7389 -0.4021 -0.1162 179.8711 179.635 -0.3777 -0.448 179.6947 179.2917 -0.5657 0.0086 -179.9819 179.9688 -0.0217 179.9854 -0.029 0.0263 -179.9881 0.0625 -179.9403 -179.9471 0.0501 0.0049 -179.9879 -179.9855 0.0217 -0.0061 179.9115 179.9132 -0.1692 0.6157 -179.8004 -178.7166 0.8674 -0.2227 179.9282 -179.9803 0.1705 -0.3681 179.8912 179.4399 -0.3008 -0.0093 179.9936 -179.9962 0.0067 -0.0139 179.9779 -179.9993 -0.0075 0.0079 -179.9879 -179.9994 0.0048 0.0534 179.9342 -179.8641 0.0168 0.3221 179.9252 -179.261 0.3421 0.061 -179.8197 179.9098 0.029 -0.4453 179.9514 179.295 -0.3083 -0.0035 179.9924 -179.9954 0.0005</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">292</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 23871 NPrTT= 122940 LenC2= 20378 LenP2D= 63144.</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= 2.45D-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 13 out of a maximum of 292</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="147">0.00043 0.00489 0.01095 0.01159 0.01475 0.01558 0.01595 0.01611 0.01691 0.01739 0.01745 0.01770 0.01846 0.01897 0.01967 0.01982 0.01984 0.02004 0.02014 0.02034 0.02046 0.02072 0.02077 0.02078 0.02092 0.02094 0.02102 0.02107 0.02109 0.02111 0.02112 0.02114 0.02116 0.02116 0.02119 0.02123 0.02130 0.02142 0.02150 0.02193 0.02216 0.02253 0.02293 0.02760 0.06875 0.09894 0.09946 0.10656 0.11239 0.14033 0.15485 0.15973 0.15988 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16020 0.16027 0.16047 0.16062 0.16111 0.16420 0.18908 0.20718 0.21961 0.21995 0.22001 0.22024 0.22058 0.22230 0.22338 0.22376 0.22713 0.23576 0.23797 0.24271 0.24414 0.24656 0.24998 0.25418 0.27400 0.28806 0.29399 0.30932 0.31736 0.31920 0.34018 0.34146 0.34411 0.34448 0.34556 0.34627 0.34720 0.34808 0.34842 0.34881 0.34882 0.34919 0.34932 0.34941 0.34959 0.34974 0.34988 0.34991 0.34994 0.35015 0.35045 0.35122 0.35959 0.36381 0.37310 0.37736 0.39426 0.39512 0.39792 0.40141 0.41028 0.41625 0.41676 0.41769 0.42004 0.42304 0.42582 0.43215 0.43942 0.44894 0.45548 0.45674 0.45785 0.45901 0.45979 0.46366 0.46968 0.47194 0.47249 0.48458 0.49393 0.51734</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.72929212D-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">0.00068958 0.00000027</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="282">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000093 0.000011 0.004889 0.000690</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.389850e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 20 3 4 5 7 9 13 15 14 16 7 8 10 30 11 17 11 31 12 19 32 18 21 22 33 23 34 24 35 25 36 18 37 38 26 39 40 41 42 29 43 27 44 28 45 27 46 28 47 29 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4961 1.4654 1.5448 1.5502 1.5509 1.4058 1.4305 1.4185 1.4146 1.4179 1.418 1.4258 1.4424 1.4673 1.0931 1.4275 1.4455 1.3975 1.0946 1.4436 1.4292 1.0965 1.4469 1.4294 1.4105 1.0956 1.4111 1.0952 1.4149 1.0922 1.413 1.0956 1.3811 1.0964 1.0966 1.402 1.0941 1.1083 1.1019 1.1061 1.3997 1.0967 1.4153 1.0959 1.4143 1.096 1.4125 1.0962 1.4132 1.096 1.4245 1.0955 1.096 1.0958 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">2 1 1 1 3 3 4 2 2 7 2 2 13 2 2 14 7 7 8 3 3 6 6 6 11 3 3 11 6 6 12 8 8 9 10 10 18 4 4 22 5 5 23 4 4 24 5 5 25 8 8 18 12 12 17 10 10 26 1 1 1 40 40 41 12 12 29 13 13 27 14 14 28 15 15 27 16 16 28 19 19 29 22 22 24 23 23 25 21 21 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">20 3 4 5 4 5 5 7 9 9 13 15 15 14 16 16 8 10 10 6 30 30 11 17 17 11 31 31 12 19 19 9 32 32 18 21 21 22 33 33 23 34 34 24 35 35 25 36 36 18 37 37 17 38 38 26 39 39 40 41 42 41 42 42 29 43 43 27 44 44 28 45 45 27 46 46 28 47 47 29 48 48 24 49 49 25 50 50 26 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">116.2599 108.5915 104.3018 109.5214 112.0196 114.4911 107.416 119.9257 121.2515 118.4723 119.7749 121.3018 118.9179 118.831 122.4042 118.5276 118.2219 122.6796 119.0983 122.4831 117.8983 119.6185 119.0587 120.0124 120.9284 120.4864 119.7493 119.7642 119.0717 122.928 118.0003 121.266 118.7313 120.0018 119.8427 119.7612 120.3961 120.697 119.9381 119.3647 120.853 118.6061 120.5386 120.403 118.8345 120.7618 120.721 120.0276 119.2512 120.8899 118.4479 120.6621 121.0846 118.3054 120.6101 121.3357 120.0376 118.6267 111.8562 104.9685 111.6191 109.4214 109.3177 109.5533 120.9545 118.7151 120.3304 120.21 119.6649 120.1249 120.2523 119.7169 120.0289 120.4574 119.5352 120.0073 120.3236 119.6018 120.0745 120.4136 119.7741 119.8123 119.314 120.2813 120.4047 119.3154 120.3666 120.3173 119.5346 120.445 120.0204</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">20 20 20 2 2 2 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 9 9 2 2 7 7 2 2 15 15 2 2 13 13 2 2 16 16 2 2 14 14 8 8 10 10 7 7 10 10 7 7 8 8 6 6 17 17 6 6 11 11 3 3 31 31 6 6 19 19 6 6 12 12 10 10 21 21 10 10 18 18 4 4 33 33 5 5 34 34 4 4 35 35 5 5 36 36 8 8 37 37 10 10 39 39 12 12 43 43 13 13 44 44 14 14 45 45 15 15 46 46 16 16 47 47 19 19 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">2 2 2 20 20 20 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 17 17 17 17 11 11 11 11 12 12 12 12 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 18 18 18 18 26 26 26 26 29 29 29 29 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">3 4 5 40 41 42 7 9 7 9 7 9 13 15 13 15 13 15 14 16 14 16 14 16 6 30 6 30 11 31 11 31 22 33 22 33 24 35 24 35 23 34 23 34 25 36 25 36 3 30 3 30 11 17 11 17 12 19 12 19 9 32 9 32 18 37 18 37 8 32 8 32 18 21 18 21 26 39 26 39 17 38 17 38 29 43 29 43 27 44 27 44 28 45 28 45 27 46 27 46 28 47 28 47 12 38 12 38 29 48 29 48 26 51 26 51 24 49 24 49 25 50 25 50 22 49 22 49 23 50 23 50 21 51 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">56.2289 175.8307 -69.4546 55.0242 173.5849 -67.8204 84.9595 -88.1399 -29.6968 157.2038 -152.3131 34.5876 -179.2346 1.6225 -61.9763 118.8809 64.5732 -114.5696 -28.885 156.7963 -151.1077 34.5736 83.8148 -90.5039 -174.52 5.4829 -1.2302 178.7727 174.3719 -5.6818 1.175 -178.8787 -179.148 1.0087 0.0153 -179.8281 178.9486 -1.3585 -0.2014 179.4915 -175.5504 3.8994 -1.0093 178.4405 175.0981 -5.0762 0.7629 -179.4114 0.5291 -179.4739 -179.6414 0.3557 0.2381 179.9841 -179.5977 0.1483 -179.8043 0.2168 0.0238 -179.9551 -0.275 179.3814 179.9814 -0.3622 -0.2055 179.9296 179.5357 -0.3292 -0.4409 179.907 179.6128 -0.0393 -0.144 179.8839 179.836 -0.1361 -179.8712 0.201 0.1496 -179.7781 0.0923 -179.9253 -179.9357 0.0467 0.0304 -179.9621 -179.9416 0.0659 0.2137 -179.9525 -179.942 -0.1082 0.6012 -179.8896 -178.838 0.6712 0.1605 -179.9383 -179.5265 0.3747 -0.1083 179.9745 -179.9353 0.1474 0.0839 -179.8981 179.9457 -0.0362 -0.0556 179.9989 179.8732 -0.0723 0.0666 -179.9827 -179.941 0.0097 -0.2544 179.7144 179.9125 -0.1187 0.0725 179.7899 -179.4352 0.2822 0.0688 -179.9 -179.8319 0.1993 -0.3163 179.9662 179.6006 -0.1169 -0.055 179.9941 179.8905</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.818278"
                                 y3="-0.172085"
                                 z3="2.046896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.696227"
                                 y3="-0.025275"
                                 z3="0.60238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.399979"
                                 y3="0.719252"
                                 z3="0.298001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.684267"
                                 y3="-1.473065"
                                 z3="0.107443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.956776"
                                 y3="0.634009"
                                 z3="0.045568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.031821"
                                 y3="0.700141"
                                 z3="0.039174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.803646"
                                 y3="0.032693"
                                 z3="0.28452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.016506"
                                 y3="2.097502"
                                 z3="-0.180494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.400627"
                                 y3="2.123384"
                                 z3="0.096485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.302642"
                                 y3="-0.013771"
                                 z3="0.00864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.780719"
                                 y3="2.795412"
                                 z3="-0.141932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.495093"
                                 y3="0.705656"
                                 z3="-0.243018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.331097"
                                 y3="-1.754726"
                                 z3="-1.221073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.126024"
                                 y3="0.65378"
                                 z3="0.818158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.051385"
                                 y3="-2.517765"
                                 z3="0.965498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.979706"
                                 y3="1.159237"
                                 z3="-1.254831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.255967"
                                 y3="2.799692"
                                 z3="-0.435971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.438338"
                                 y3="2.135125"
                                 z3="-0.465798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.383369"
                                 y3="-1.415911"
                                 z3="0.223606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.611962"
                                 y3="1.015731"
                                 z3="2.83593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.73817"
                                 y3="0.018778"
                                 z3="-0.27512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.343308"
                                 y3="-3.072924"
                                 z3="-1.682523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.297682"
                                 y3="1.219278"
                                 z3="0.307978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.059804"
                                 y3="-3.83599"
                                 z3="0.49967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.153154"
                                 y3="1.721815"
                                 z3="-1.76366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.600492"
                                 y3="-2.067681"
                                 z3="0.188943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.706926"
                                 y3="-4.115816"
                                 z3="-0.823514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.312809"
                                 y3="1.757359"
                                 z3="-0.982343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.78983"
                                 y3="-1.344686"
                                 z3="-0.062651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.819813"
                                 y3="-1.046528"
                                 z3="0.469372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.341997"
                                 y3="2.673976"
                                 z3="0.134908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.776453"
                                 y3="3.873062"
                                 z3="-0.301242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.045747"
                                 y3="-0.947207"
                                 z3="-1.894162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.114922"
                                 y3="0.213383"
                                 z3="1.817804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.326653"
                                 y3="-2.296478"
                                 z3="1.999968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.083636"
                                 y3="1.127827"
                                 z3="-1.874426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.206581"
                                 y3="3.875179"
                                 z3="-0.602875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.375572"
                                 y3="2.657105"
                                 z3="-0.657646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.466657"
                                 y3="-1.976621"
                                 z3="0.418091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.237622"
                                 y3="1.840232"
                                 z3="2.484683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.91877"
                                 y3="0.684613"
                                 z3="3.835311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.551795"
                                 y3="1.290197"
                                 z3="2.826429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.649625"
                                 y3="0.582117"
                                 z3="-0.469425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.070229"
                                 y3="-3.287943"
                                 z3="-2.713983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.20096"
                                 y3="1.23387"
                                 z3="0.915152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.344674"
                                 y3="-4.644358"
                                 z3="1.170572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.164728"
                                 y3="2.129525"
                                 z3="-2.772851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.655794"
                                 y3="-3.142528"
                                 z3="0.35485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.716612"
                                 y3="-5.141623"
                                 z3="-1.185888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.225232"
                                 y3="2.196616"
                                 z3="-1.38027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.740699"
                                 y3="-1.874266"
                                 z3="-0.086338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                        </bondArray>
                        <formula concise="C28H22O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.29899999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H22O/c1-29-28(23-11-4-2-5-12-23,24-13-6-3-7-14-24)25-19-18-22-17-16-21-10-8-9-15-26(21)27(22)20-25/h2-20H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,27,28,22,24,23,25,29,26,21,13,15,14,16,19,18,17,11,9,7,12,8,4,5,3,10,6,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:51OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s3;s6;s8s9;s10;s4;s5;s4;s5;s8;s12s17;s10;s1;s12;s13;s14;s15;s16;s19;s22s24;s23s25;s21s26;s7;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2859107 0.1156243 0.0944879</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-9.91431 -9.91362 -9.91185 -9.90877 -9.90517 -9.90468 -9.90448 -9.90438 -9.90376 -9.90349 -9.90311 -9.90249 -9.90197 -9.90164 -9.90110 -9.90034 -9.89994 -9.89934 -9.89623 -9.89570 -9.89474 -9.89437 -9.89410 -9.88881 -0.94707 -0.81193 -0.79051 -0.77889 -0.77528 -0.74527 -0.72059 -0.70925 -0.68751 -0.67709 -0.67463 -0.67075 -0.65957 -0.65753 -0.63466 -0.59271 -0.57583 -0.56195 -0.55565 -0.54631 -0.54080 -0.53743 -0.52646 -0.50880 -0.48108 -0.48002 -0.46879 -0.46152 -0.44762 -0.43911 -0.43020 -0.42265 -0.40933 -0.40264 -0.39763 -0.39685 -0.38993 -0.38760 -0.38627 -0.38237 -0.37799 -0.37683 -0.37115 -0.36737 -0.36448 -0.36133 -0.35570 -0.34856 -0.32931 -0.32567 -0.32394 -0.32072 -0.31714 -0.30801 -0.30287 -0.29647 -0.29300 -0.28943 -0.28601 -0.28376 -0.25955 -0.25750 -0.24017 -0.22820 -0.22681 -0.22068 -0.21038 -0.20780 -0.20435 -0.19553</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="235">-0.06942 -0.06292 -0.04383 -0.03722 -0.03231 -0.02220 -0.01727 -0.00291 0.02981 0.07071 0.08348 0.09071 0.09290 0.09595 0.10110 0.10718 0.11142 0.11580 0.11807 0.12560 0.12990 0.13356 0.13608 0.13737 0.13877 0.14119 0.14540 0.14714 0.15514 0.15697 0.16423 0.16777 0.17618 0.17864 0.18617 0.18988 0.19875 0.20099 0.20603 0.21002 0.21373 0.21976 0.22158 0.22723 0.23272 0.23473 0.23771 0.23936 0.24782 0.25259 0.25416 0.25846 0.26326 0.26788 0.26999 0.27396 0.28053 0.28592 0.29037 0.29472 0.29650 0.29957 0.30546 0.31200 0.31421 0.31618 0.32394 0.32690 0.33471 0.33902 0.34001 0.34532 0.35157 0.35300 0.35478 0.35863 0.36352 0.36595 0.36813 0.36927 0.37349 0.37463 0.38010 0.38193 0.38318 0.38610 0.39020 0.39717 0.40004 0.40097 0.40634 0.41031 0.41229 0.41624 0.42407 0.42490 0.42931 0.43143 0.43558 0.43762 0.44066 0.44865 0.45622 0.46416 0.46698 0.47636 0.48416 0.48777 0.49588 0.49854 0.50937 0.51416 0.51893 0.52321 0.52720 0.53693 0.55109 0.56499 0.57137 0.57533 0.57962 0.58286 0.59720 0.60815 0.61271 0.61964 0.62353 0.62760 0.63167 0.64001 0.64190 0.64899 0.65499 0.65937 0.67165 0.68226 0.69111 0.69386 0.69928 0.70868 0.71376 0.72968 0.74033 0.75219 0.77524 0.78083 0.79708 0.81635 0.82239 0.83037 0.84649 0.87550 0.87762 0.90371 0.90667 0.91703 0.92352 0.92965 0.93013 0.93923 0.95199 0.95931 0.96664 0.98041 0.98607 0.99847 1.00247 1.01185 1.01901 1.02563 1.03991 1.04703 1.05732 1.07707 1.08542 1.09828 1.10668 1.12188 1.13384 1.13726 1.14065 1.15707 1.16749 1.17569 1.18677 1.19720 1.22029 1.22670 1.23440 1.25019 1.25497 1.28783 1.29254 1.32990 1.35535 1.38819 1.40679 1.41463 1.42799 1.44263 1.47115 1.50691 1.52775 1.57172 1.58465 1.88297 22.26395 22.37307 22.39696 22.46933 22.50616 22.54792 22.56096 22.56828 22.57475 22.57653 22.59094 22.60503 22.61494 22.65767 22.65965 22.69593 22.70087 22.70456 22.71527 22.72209 22.76679 22.78385 22.78520 22.79563 22.79971 22.81308 22.82848 22.84969 41.62842</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc: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"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5246 1.2600 -0.1541</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3735</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-154.4867 -153.7158 -164.1892</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.0245 -3.9281 -1.7437</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9772 3.7481 -6.7253 -4.0245 -3.9281 -1.7437</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">78.3739 -29.3729 1.0778 27.6422 29.7840 -0.7650 -35.5560 -1.4877 -9.8954 2.0692</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9769.0286 -3591.0007 -1161.0540 -244.8927 -99.4557 89.2103 -29.2064 39.0517 16.0891 -2324.7563 -2065.9328 -840.5023 -114.7093 8.1112 -33.7687</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-1.840636"
                                 y3="-0.0572"
                                 z3="2.111287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.709397"
                                 y3="0.022447"
                                 z3="0.623108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.393253"
                                 y3="0.756332"
                                 z3="0.283344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.68585"
                                 y3="-1.457067"
                                 z3="0.161032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.982531"
                                 y3="0.675404"
                                 z3="0.024792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.075255"
                                 y3="0.678024"
                                 z3="0.033645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.815192"
                                 y3="0.040089"
                                 z3="0.228798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.099301"
                                 y3="2.113949"
                                 z3="-0.10039">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.347566"
                                 y3="2.181047"
                                 z3="0.163589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.338264"
                                 y3="-0.065989"
                                 z3="-0.031631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.871041"
                                 y3="2.837711"
                                 z3="-0.028084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.570633"
                                 y3="0.659849"
                                 z3="-0.227743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.552083"
                                 y3="-1.762384"
                                 z3="-1.217757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.215165"
                                 y3="0.522799"
                                 z3="0.708774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.813473"
                                 y3="-2.518454"
                                 z3="1.087413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.984349"
                                 y3="1.31884"
                                 z3="-1.238798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.355683"
                                 y3="2.800629"
                                 z3="-0.299255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.544575"
                                 y3="2.100473"
                                 z3="-0.35958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.409314"
                                 y3="-1.488222"
                                 z3="0.090156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.793572"
                                 y3="1.215912"
                                 z3="2.835358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.809712"
                                 y3="-0.049894"
                                 z3="-0.291083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.54633"
                                 y3="-3.101221"
                                 z3="-1.661517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.415401"
                                 y3="1.018448"
                                 z3="0.156544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.811692"
                                 y3="-3.861471"
                                 z3="0.642287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.185614"
                                 y3="1.811453"
                                 z3="-1.79624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.635285"
                                 y3="-2.165185"
                                 z3="0.025401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.679132"
                                 y3="-4.160144"
                                 z3="-0.73194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.407034"
                                 y3="1.667016"
                                 z3="-1.100276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.848355"
                                 y3="-1.44343"
                                 z3="-0.166197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.771408"
                                 y3="-1.046299"
                                 z3="0.341797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.274063"
                                 y3="2.760961"
                                 z3="0.221651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.896678"
                                 y3="3.930067"
                                 z3="-0.120388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.449289"
                                 y3="-0.953407"
                                 z3="-1.949466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.219078"
                                 y3="0.003082"
                                 z3="1.672816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.907946"
                                 y3="-2.28209"
                                 z3="2.149562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.047231"
                                 y3="1.441259"
                                 z3="-1.793068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.34407"
                                 y3="3.892426"
                                 z3="-0.399127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.495215"
                                 y3="2.626209"
                                 z3="-0.508938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.495374"
                                 y3="-2.071747"
                                 z3="0.236005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.550232"
                                 y3="1.932859"
                                 z3="2.458933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.022778"
                                 y3="0.956939"
                                 z3="3.881596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.790832"
                                 y3="1.679456"
                                 z3="2.779884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.735598"
                                 y3="0.518679"
                                 z3="-0.439942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.441206"
                                 y3="-3.317816"
                                 z3="-2.730636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.357461"
                                 y3="0.891832"
                                 z3="0.702138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.912504"
                                 y3="-4.672881"
                                 z3="1.372416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.165799"
                                 y3="2.306159"
                                 z3="-2.774051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.660066"
                                 y3="-3.256137"
                                 z3="0.121898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.679502"
                                 y3="-5.200704"
                                 z3="-1.075953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.338511"
                                 y3="2.049584"
                                 z3="-1.532437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.802688"
                                 y3="-1.978899"
                                 z3="-0.215727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                        </bondArray>
                        <formula concise="C28H22O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.29899999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H22O/c1-29-28(23-11-4-2-5-12-23,24-13-6-3-7-14-24)25-19-18-22-17-16-21-10-8-9-15-26(21)27(22)20-25/h2-20H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,27,28,22,24,23,25,29,26,21,13,15,14,16,19,18,17,11,9,7,12,8,4,5,3,10,6,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:51OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s3;s6;s8s9;s10;s4;s5;s4;s5;s8;s12s17;s10;s1;s12;s13;s14;s15;s16;s19;s22s24;s23s25;s21s26;s7;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2800002 0.1126106 0.0919767</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= 322 322 323 324 324 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 23871 NPrTT= 122940 LenC2= 20280 LenP2D= 62596.</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= 2.59D-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= 321 322 322 323 323 MxSgAt= 51 MxSgA2= 51.</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">-1153.45855559345</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.61158079600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153025202552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.81495003241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203369236411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.81600850078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001058468372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.83638373193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020375231150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.83769189147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001308159542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.83776699869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075107217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.83778056685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013568162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.83785689274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076325890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.83789586803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038975294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.83789322298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002645056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.83789632397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003100994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.83789633601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.83789633722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.83789633753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.83789633752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1153.83789634</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.149106681432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.796496863758e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.936224905962e+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=      357328 IEndB=      357328 NGot=   939524096 MDV=   939295299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939295299 LenY=   939183302</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">2.06392476e-01 4.95724220e-01 -6.06122726e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002789625 -0.010848580 0.009122203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001034256 -0.005240164 0.000752997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010339212 -0.000441672 -0.007460367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002454647 0.006044984 -0.001189025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006316536 0.000524435 0.001819621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001125748 -0.012952556 0.002755156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010471474 -0.006872930 0.001653068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005515190 0.015312317 -0.003181103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009321469 0.001651848 0.002111028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011828620 -0.004555582 0.002308392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006784576 0.006174739 -0.001235708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009533721 0.011675697 -0.003064412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000357256 0.002979369 -0.003750459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001445963 -0.003337000 0.008351561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004159428 0.000647207 0.010852767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003481976 0.000554755 -0.005210339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019070358 0.008096688 0.000632541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017051972 -0.011593781 -0.000101056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012497389 0.002323050 0.001100297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129404 -0.006206290 0.007119512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001882491 0.009462467 -0.001732493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002399675 -0.000812717 -0.009447141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007312821 -0.000424215 0.004776628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002413084 -0.006335344 0.004374439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000777011 0.002586768 -0.009041783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006495620 -0.010440856 0.001004046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029770 -0.010614610 -0.003518490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009198259 0.004567571 -0.003683746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007124184 -0.010413405 0.000860521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003979090 0.002268646 -0.000741573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001752024 0.000847535 -0.000502399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000446744 0.004636796 -0.000513700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001674759 0.002535163 -0.002533618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000879653 -0.000558554 0.001031506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001170749 0.000872621 -0.001326186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002876167 0.000955572 -0.001791811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000351625 0.004656935 -0.000739683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003690326 0.002611063 -0.000794307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001210580 -0.002778943 0.000147905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003917047 0.009272711 0.000142511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000335018 0.006031111 0.006161940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005422610 0.006379067 0.002563949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004009490 0.002906063 -0.000924580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001409635 -0.000977665 -0.004853396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004256025 0.000082181 0.002782774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001303816 -0.003905770 0.003126137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000040861 0.001860783 -0.004757633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000438592 -0.004377656 0.000730472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000046934 -0.005280108 -0.001950847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004530257 0.002267302 -0.002013822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004422493 -0.001817045 -0.000222295</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.019070358</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005524571</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">-1153.84914355560</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84915594168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012386082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84915587960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84915600769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84915602099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84915602490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84915602495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84915602505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</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">-1153.84915603</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.147773501362e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.732599249746e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.905090130694e+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=      357328 IEndB=      357328 NGot=   939524096 MDV=   939295299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939295299 LenY=   939183302</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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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">-18.763912 -9.974641 -9.929925 -9.919672 -9.919495 -9.918397 -9.917667 -9.916606 -9.915275 -9.911666 -9.908628 -9.907985 -9.907885 -9.907554 -9.907259 -9.906774 -9.906653 -9.906345 -9.905827 -9.905355 -9.905248 -9.904466 -9.903972 -9.901207 -9.900774 -9.900612 -9.900050 -9.899390 -9.894125 -0.930598 -0.804131 -0.783595 -0.771979 -0.769214 -0.739382 -0.715019 -0.704883 -0.684053 -0.673908 -0.671550 -0.667486 -0.656113 -0.653061 -0.629794 -0.590796 -0.573542 -0.561165 -0.551753 -0.543841 -0.539083 -0.535838 -0.524307 -0.507614 -0.480452 -0.474475 -0.464886 -0.457201 -0.444354 -0.434886 -0.428798 -0.421740 -0.408323 -0.399542 -0.395215 -0.393147 -0.389521 -0.385387 -0.383565 -0.379829 -0.376850 -0.374192 -0.369704 -0.365956 -0.359830 -0.358161 -0.355208 -0.348744 -0.327139 -0.323924 -0.322245 -0.318896 -0.315061 -0.308401 -0.301926 -0.298065 -0.293651 -0.289617 -0.286058 -0.281230 -0.259878 -0.256832 -0.239353 -0.227987 -0.225812 -0.220517 -0.211242 -0.208881 -0.203886 -0.192946 -0.073563 -0.065368 -0.046947 -0.041191 -0.033824 -0.028763 -0.023733 -0.005725 0.024814 0.060903 0.082160 0.086112 0.088920 0.092666 0.100969 0.103535 0.107341 0.109257 0.114910 0.124702 0.127049 0.130289 0.132127 0.133984 0.137564 0.138348 0.143553 0.144338 0.148284 0.152860 0.158254 0.164249 0.167796 0.174942 0.178955 0.182482 0.187621 0.190902 0.198560 0.205032 0.214632 0.215364 0.217486 0.222676 0.225432 0.227913 0.233909 0.237055 0.238947 0.248529 0.249255 0.255696 0.261744 0.264755 0.265965 0.269566 0.277689 0.279523 0.284040 0.289278 0.291710 0.296976 0.298607 0.307337 0.307677 0.317187 0.322163 0.326572 0.326900 0.335496 0.338579 0.340835 0.344597 0.347335 0.350644 0.353480 0.359501 0.361180 0.363093 0.366532 0.368382 0.369429 0.373315 0.378457 0.380909 0.382863 0.387098 0.393360 0.395470 0.397231 0.402574 0.403930 0.406790 0.409211 0.415614 0.416420 0.420362 0.422808 0.428075 0.432856 0.435989 0.438816 0.450407 0.459758 0.464004 0.466683 0.476142 0.478504 0.487794 0.490244 0.491914 0.500586 0.506013 0.514856 0.517862 0.525773 0.537369 0.554476 0.558012 0.566088 0.574898 0.580344 0.587366 0.594892 0.599571 0.609854 0.611463 0.615105 0.623833 0.625409 0.628711 0.635161 0.643099 0.647683 0.654604 0.667984 0.671470 0.687592 0.690834 0.697557 0.703501 0.712839 0.724696 0.745551 0.765057 0.772700 0.792291 0.804768 0.820892 0.823871 0.837911 0.862148 0.873818 0.901962 0.903144 0.913354 0.924440 0.925318 0.929048 0.932940 0.946367 0.954607 0.965745 0.975434 0.978777 0.990125 0.992587 1.006993 1.014323 1.021514 1.033014 1.041417 1.049960 1.063200 1.080764 1.088887 1.100008 1.114041 1.126625 1.127412 1.144173 1.151647 1.161235 1.168982 1.187735 1.199812 1.204734 1.224600 1.230169 1.247226 1.251806 1.284882 1.285864 1.320969 1.357660 1.370760 1.373258 1.408856 1.421857 1.432009 1.464292 1.499070 1.530215 1.538729 1.574667 1.863483 22.262403 22.366866 22.389929 22.468673 22.507449 22.538781 22.556879 22.562562 22.567883 22.573405 22.590430 22.594897 22.609745 22.647727 22.653481 22.686882 22.689523 22.692700 22.700657 22.704679 22.752070 22.766369 22.772710 22.778160 22.786931 22.792828 22.803490 22.828344 41.612039</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="334">29.116920 15.958372 15.958141 15.953686 15.952353 15.953165 15.953500 15.953689 15.953982 15.953698 15.953556 15.954081 15.953463 15.955078 15.955388 15.954612 15.953238 15.955418 15.955897 15.954075 15.955785 15.954057 15.951597 15.955522 15.955986 15.954193 15.955916 15.954055 15.954306 2.429857 1.479628 1.521850 1.497188 1.492161 1.538450 1.577384 1.579366 1.626529 1.599869 1.620442 1.613075 1.675068 1.657821 1.629389 1.589055 1.466425 1.543940 1.451656 1.457944 1.488189 1.480767 1.481997 1.477911 1.427751 1.049446 1.060453 1.182964 1.290217 1.378939 1.298493 1.380886 1.356010 1.341465 1.300342 1.272725 1.339577 1.254522 1.309520 1.265439 1.324163 1.428331 1.255405 1.241557 1.286868 0.960004 1.368110 1.335522 1.252232 1.278555 1.248515 1.060763 1.121987 1.299020 1.401800 1.462059 1.402320 1.506710 1.454979 1.114119 1.914669 1.144756 1.245486 1.217596 1.144132 1.224729 1.710480 1.519035 1.284335 1.350075 1.462422 1.380549 1.414854 1.378592 1.446864 1.422860 1.471641 1.493721 1.652654 1.884620 1.594061 1.218361 1.612497 1.223072 1.396203 1.305397 1.341394 1.247136 1.273004 1.157193 1.375848 1.367711 1.163911 1.149100 1.162338 1.203279 1.213759 1.252860 1.509271 1.310622 1.645147 1.281529 1.245992 1.502718 1.540940 1.514472 1.422759 1.590241 1.442764 1.512454 1.375446 1.160604 1.101969 1.332984 1.189270 1.138336 1.211036 1.104652 1.359165 1.259809 1.254426 1.318656 1.450975 1.297096 1.285789 1.250655 1.425366 1.370526 1.332332 1.534530 1.437616 1.446707 1.438476 1.724961 1.569412 1.889982 1.624499 1.728392 1.828546 1.675463 1.491349 1.598945 1.965275 1.554695 1.858850 1.589038 1.896995 1.769037 1.800645 1.798964 1.760894 1.711784 1.751257 1.525754 1.505398 1.537791 1.733906 1.612455 1.747152 1.934236 1.942298 1.687896 1.833568 1.813312 1.938844 1.886406 2.118332 2.066496 2.073884 1.917145 1.683903 2.135611 2.017825 2.116210 2.109556 1.756286 1.671769 1.981075 2.001945 1.786895 1.956397 2.124900 2.284225 1.959809 1.804715 2.205582 2.016614 2.175527 2.069767 2.046140 1.985215 1.948765 2.086415 2.140753 2.211366 2.604140 2.413839 2.228391 2.792008 2.844086 2.358764 2.258267 2.073475 2.523392 1.985556 3.235694 1.997524 2.384305 2.483169 2.251718 2.683296 2.765073 2.861960 2.123836 2.281206 2.511865 2.241605 2.232484 2.257385 2.279693 2.546193 2.583729 2.723021 2.636296 2.879211 2.841211 2.875988 2.820414 2.807581 2.879643 2.913875 2.880612 2.925229 2.920927 2.939985 2.878732 2.883277 2.875381 2.939900 2.830821 2.992883 2.791032 2.877975 2.988378 2.977649 2.697059 2.844316 2.667680 2.729149 2.651647 2.802930 2.656547 2.716051 2.616138 2.753965 2.848345 2.769547 2.837480 2.802308 2.692769 2.923104 2.909029 2.789515 3.045522 3.035345 3.071264 2.807788 3.150727 2.979579 3.108845 3.025921 2.939949 2.946867 2.996688 2.969669 5.521793 57.410975 57.408636 57.405476 57.406738 57.405752 57.393618 57.409972 57.406589 57.405492 57.401972 57.406256 57.403526 57.406599 57.395257 57.414200 57.405815 57.400143 57.399437 57.402001 57.401778 57.402462 57.392577 57.400270 57.383500 57.393190 57.388261 57.387462 57.385567 105.839230</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.147773501362D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13634.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-16T18:09:27.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc: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"
                            delimiter="|"
                            dictRef="x:label"
                            size="334">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="334">1.13232 0.85934 0.93544 0.93599 1.34715 1.11677 0.97162 0.49064 0.31760 0.20265 1.17438 0.81348 0.73096 0.67362 0.90515 0.91937 0.72831 0.01975 0.06756 -0.04359 1.17431 0.81377 0.74664 0.43069 0.91161 0.91969 0.78612 -0.21316 -0.26596 0.24709 1.17436 0.81374 0.75052 0.43302 0.79137 0.89103 0.92008 0.20543 -0.15430 -0.14887 1.17435 0.81374 0.74967 0.42626 0.90171 0.79630 0.90865 -0.11762 0.14578 -0.13933 1.17428 0.81364 0.74934 0.46419 0.92464 0.92204 0.78340 -0.06328 -0.18191 0.21059 1.17429 0.81371 0.74417 0.62499 0.92750 0.95242 0.76209 0.13496 0.22051 0.21686 1.17431 0.81376 0.75470 0.44969 0.92591 0.92278 0.77701 -0.06250 -0.37500 0.18500 1.17432 0.81388 0.74881 0.55867 0.95308 0.92350 0.76427 0.15693 0.11114 0.22614 1.17430 0.81370 0.75171 0.45696 0.91873 0.92487 0.78284 -0.12967 -0.07224 0.20374 1.17433 0.81391 0.74747 0.58465 0.92646 0.94094 0.76901 0.10092 0.19764 0.25554 1.17431 0.81379 0.75494 0.43479 0.92792 0.91842 0.77849 -0.27794 -0.12942 0.18648 1.17433 0.81394 0.75110 0.52637 0.78413 0.93947 0.91498 0.22532 0.08384 0.13680 1.17434 0.81400 0.75070 0.54844 0.90720 0.79832 0.92906 0.02389 0.20197 0.23067 1.17435 0.81399 0.75166 0.54827 0.76724 0.91683 0.94636 0.22426 -0.00658 0.24988 1.17433 0.81395 0.75117 0.53574 0.93325 0.79909 0.90686 0.12652 0.19511 0.14040 1.17434 0.81394 0.75032 0.54828 0.92497 0.93946 0.76942 0.11805 0.18995 0.24477 1.17435 0.81393 0.75058 0.56051 0.95193 0.91236 0.76660 0.20702 0.10114 0.24265 1.17433 0.81395 0.75142 0.53790 0.94805 0.91985 0.76751 0.12554 0.09116 0.23706 1.17431 0.81425 0.74910 0.68207 0.97109 0.81049 0.87518 0.20400 0.10906 0.15718 1.17435 0.81396 0.75238 0.54641 0.92836 0.93465 0.76824 0.13625 0.13907 0.24764 1.17437 0.81409 0.75355 0.52443 0.77470 0.92271 0.92862 0.23436 -0.01462 0.15554 1.17438 0.81409 0.75388 0.52356 0.92744 0.79116 0.90525 0.13869 0.19098 0.02852 1.17438 0.81409 0.75367 0.52039 0.77192 0.93503 0.91619 0.23886 0.08883 0.01901 1.17437 0.81409 0.75385 0.52632 0.91055 0.79536 0.91962 -0.02189 0.22853 0.16406 1.17437 0.81405 0.75256 0.53206 0.91974 0.94189 0.76264 -0.01827 0.16263 0.23688 1.17438 0.81413 0.75464 0.52978 0.77372 0.93829 0.91046 0.22214 0.12851 0.00458 1.17438 0.81413 0.75487 0.53046 0.92418 0.79698 0.90145 0.11376 0.21382 0.02363 1.17437 0.81410 0.75399 0.52886 0.93370 0.92811 0.76307 0.11332 0.00566 0.23157 0.51649 0.23029 0.51735 0.20392 0.51960 0.23590 0.52016 0.24044 0.51422 0.22142 0.51152 0.20497 0.51976 0.22788 0.51927 0.23777 0.51890 0.24228 0.52047 0.24475 0.51951 0.25790 0.51659 0.25593 0.51655 0.24885 0.51969 0.23660 0.52009 0.25055 0.51993 0.25060 0.52010 0.25246 0.51998 0.24932 0.51911 0.24713 0.52002 0.25080 0.51973 0.24836 0.51942 0.24838</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                            dataType="xsd:double"
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                        y3="2.62620948"
                        z3="-0.50893843"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.49537365"
                        y3="-2.0717468"
                        z3="0.23600456"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.55023227"
                        y3="1.9328591"
                        z3="2.45893326"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.02277791"
                        y3="0.95693902"
                        z3="3.88159566"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.79083222"
                        y3="1.67945645"
                        z3="2.77988392"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.73559769"
                        y3="0.51867896"
                        z3="-0.43994188"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.44120578"
                        y3="-3.31781551"
                        z3="-2.73063555"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.35746149"
                        y3="0.89183158"
                        z3="0.70213784"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.91250358"
                        y3="-4.67288144"
                        z3="1.3724156"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.16579885"
                        y3="2.30615853"
                        z3="-2.77405146"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.66006556"
                        y3="-3.25613687"
                        z3="0.1218981"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.67950196"
                        y3="-5.20070402"
                        z3="-1.07595291"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.33851109"
                        y3="2.04958434"
                        z3="-1.53243743"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.80268833"
                        y3="-1.97889872"
                        z3="-0.21572716"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.29899999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C28H22O/c1-29-28(23-11-4-2-5-12-23,24-13-6-3-7-14-24)25-19-18-22-17-16-21-10-8-9-15-26(21)27(22)20-25/h2-20H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,27,28,22,24,23,25,29,26,21,13,15,14,16,19,18,17,11,9,7,12,8,4,5,3,10,6,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:51OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s3;s6;s8s9;s10;s4;s5;s4;s5;s8;s12s17;s10;s1;s12;s13;s14;s15;s16;s19;s22s24;s23s25;s21s26;s7;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260987</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H22O)]</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="-1.84064"
                        y3="-0.0572"
                        z3="2.11129"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.7094"
                        y3="0.02245"
                        z3="0.62311"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.39325"
                        y3="0.75633"
                        z3="0.28334"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.68585"
                        y3="-1.45707"
                        z3="0.16103"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.98253"
                        y3="0.6754"
                        z3="0.02479"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.07525"
                        y3="0.67802"
                        z3="0.03365"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.81519"
                        y3="0.04009"
                        z3="0.2288"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.0993"
                        y3="2.11395"
                        z3="-0.10039"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.34757"
                        y3="2.18105"
                        z3="0.16359"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.33826"
                        y3="-0.06599"
                        z3="-0.03163"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.87104"
                        y3="2.83771"
                        z3="-0.02808"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.57063"
                        y3="0.65985"
                        z3="-0.22774"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.55208"
                        y3="-1.76238"
                        z3="-1.21776"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.21516"
                        y3="0.5228"
                        z3="0.70877"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.81347"
                        y3="-2.51845"
                        z3="1.08741"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.98435"
                        y3="1.31884"
                        z3="-1.2388"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.35568"
                        y3="2.80063"
                        z3="-0.29926"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.54458"
                        y3="2.10047"
                        z3="-0.35958"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.40931"
                        y3="-1.48822"
                        z3="0.09016"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.79357"
                        y3="1.21591"
                        z3="2.83536"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.80971"
                        y3="-0.04989"
                        z3="-0.29108"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.54633"
                        y3="-3.10122"
                        z3="-1.66152"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.4154"
                        y3="1.01845"
                        z3="0.15654"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.81169"
                        y3="-3.86147"
                        z3="0.64229"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.18561"
                        y3="1.81145"
                        z3="-1.79624"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.63529"
                        y3="-2.16519"
                        z3="0.0254"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.67913"
                        y3="-4.16014"
                        z3="-0.73194"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.40703"
                        y3="1.66702"
                        z3="-1.10028"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.84836"
                        y3="-1.44343"
                        z3="-0.1662"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.77141"
                        y3="-1.0463"
                        z3="0.3418"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.27406"
                        y3="2.76096"
                        z3="0.22165"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.89668"
                        y3="3.93007"
                        z3="-0.12039"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.44929"
                        y3="-0.95341"
                        z3="-1.94947"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.21908"
                        y3="0.00308"
                        z3="1.67282"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.90795"
                        y3="-2.28209"
                        z3="2.14956"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.04723"
                        y3="1.44126"
                        z3="-1.79307"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.34407"
                        y3="3.89243"
                        z3="-0.39913"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.49521"
                        y3="2.62621"
                        z3="-0.50894"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.49537"
                        y3="-2.07175"
                        z3="0.23601"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.55023"
                        y3="1.93286"
                        z3="2.45893"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.02278"
                        y3="0.95694"
                        z3="3.8816"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.79083"
                        y3="1.67946"
                        z3="2.77988"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.7356"
                        y3="0.51868"
                        z3="-0.43994"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.44121"
                        y3="-3.31782"
                        z3="-2.73064"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.35746"
                        y3="0.89183"
                        z3="0.70214"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.9125"
                        y3="-4.67288"
                        z3="1.37242"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.1658"
                        y3="2.30616"
                        z3="-2.77405"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.66007"
                        y3="-3.25614"
                        z3="0.1219"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.6795"
                        y3="-5.2007"
                        z3="-1.07595"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.33851"
                        y3="2.04958"
                        z3="-1.53244"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.80269"
                        y3="-1.9789"
                        z3="-0.21573"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
               </bondArray>
               <formula concise="C28H22O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.29899999999975</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/C28H22O/c1-29-28(23-11-4-2-5-12-23,24-13-6-3-7-14-24)25-19-18-22-17-16-21-10-8-9-15-26(21)27(22)20-25/h2-20H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,27,28,22,24,23,25,29,26,21,13,15,14,16,19,18,17,11,9,7,12,8,4,5,3,10,6,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:51OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s3;s6;s8s9;s10;s4;s5;s4;s5;s8;s12s17;s10;s1;s12;s13;s14;s15;s16;s19;s22s24;s23s25;s21s26;s7;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/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-843.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=000260987-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">000260987</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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 0 0 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="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000073 0.000016 0.080513 0.015372</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">-9.345606e-07</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">2525.8864153959</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">334</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">784</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">334</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">99</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">99</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">C28H22O</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="1.80804"
                                 y3="0.049058"
                                 z3="2.06252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.661971"
                                 y3="-0.012679"
                                 z3="0.574872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.345834"
                                 y3="-0.748528"
                                 z3="0.239352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.626857"
                                 y3="1.472344"
                                 z3="0.131584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.931933"
                                 y3="-0.652076"
                                 z3="-0.044461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.125432"
                                 y3="-0.678856"
                                 z3="0.015744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.866407"
                                 y3="-0.037416"
                                 z3="0.206042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.144201"
                                 y3="-2.1131"
                                 z3="-0.135974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.30552"
                                 y3="-2.171843"
                                 z3="0.102273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.392472"
                                 y3="0.059898"
                                 z3="-0.027394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.91193"
                                 y3="-2.831857"
                                 z3="-0.0852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.623408"
                                 y3="-0.669295"
                                 z3="-0.22003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.477596"
                                 y3="1.794162"
                                 z3="-1.241852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.170772"
                                 y3="-0.502138"
                                 z3="0.628816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.759026"
                                 y3="2.522711"
                                 z3="1.069812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.923817"
                                 y3="-1.279716"
                                 z3="-1.315947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.399358"
                                 y3="-2.803217"
                                 z3="-0.330629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.592032"
                                 y3="-2.108026"
                                 z3="-0.370118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.468855"
                                 y3="1.48015"
                                 z3="0.112872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.77427"
                                 y3="-1.233178"
                                 z3="2.771065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.866341"
                                 y3="0.035282"
                                 z3="-0.261904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.461113"
                                 y3="3.138377"
                                 z3="-1.668765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.367584"
                                 y3="-0.985162"
                                 z3="0.058269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.746481"
                                 y3="3.871141"
                                 z3="0.641545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.12159"
                                 y3="-1.759634"
                                 z3="-1.891677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.698544"
                                 y3="2.15203"
                                 z3="0.069041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.598505"
                                 y3="4.186265"
                                 z3="-0.727425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.349376"
                                 y3="-1.618066"
                                 z3="-1.206408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.910155"
                                 y3="1.426956"
                                 z3="-0.119227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.826498"
                                 y3="1.047677"
                                 z3="0.332157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.235236"
                                 y3="-2.748023"
                                 z3="0.143667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.933453"
                                 y3="-3.923089"
                                 z3="-0.190883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.371076"
                                 y3="0.993877"
                                 z3="-1.982531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.182131"
                                 y3="0.00555"
                                 z3="1.599188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.86544"
                                 y3="2.273594"
                                 z3="2.127909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.981661"
                                 y3="-1.39968"
                                 z3="-1.862154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.383713"
                                 y3="-3.893619"
                                 z3="-0.44425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.541705"
                                 y3="-2.636376"
                                 z3="-0.516368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.556183"
                                 y3="2.066154"
                                 z3="0.256709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.530354"
                                 y3="-1.941777"
                                 z3="2.378042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.012954"
                                 y3="-0.986163"
                                 z3="3.818075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.773171"
                                 y3="-1.700758"
                                 z3="2.719993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.791059"
                                 y3="-0.53579"
                                 z3="-0.408442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.344069"
                                 y3="3.367762"
                                 z3="-2.733971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.314574"
                                 y3="-0.860869"
                                 z3="0.595803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.850992"
                                 y3="4.673869"
                                 z3="1.380695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.094074"
                                 y3="-2.242218"
                                 z3="-2.875342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.727386"
                                 y3="3.241566"
                                 z3="0.179411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.590544"
                                 y3="5.231017"
                                 z3="-1.058393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.278149"
                                 y3="-1.990791"
                                 z3="-1.652757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.867412"
                                 y3="1.958456"
                                 z3="-0.152363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                        </bondArray>
                        <formula concise="C28H22O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.29899999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H22O/c1-29-28(23-11-4-2-5-12-23,24-13-6-3-7-14-24)25-19-18-22-17-16-21-10-8-9-15-26(21)27(22)20-25/h2-20H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,27,28,22,24,23,25,29,26,21,13,15,14,16,19,18,17,11,9,7,12,8,4,5,3,10,6,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:51OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s3;s6;s8s9;s10;s4;s5;s4;s5;s8;s12s17;s10;s1;s12;s13;s14;s15;s16;s19;s22s24;s23s25;s21s26;s7;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2800002 0.1126106 0.0919767</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= 23871 NPrTT= 122940 LenC2= 20280 LenP2D= 62596.</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= 2.59D-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= 321 321 322 322 323 MxSgAt= 51 MxSgA2= 51.</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">-1153.49597410073</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.63318984895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137215748219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.81570269534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182512846386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.56868922953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.247013465806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.82142164734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252732417810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84895977996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027538132615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84911135875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151578797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84913338801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022029257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84912377650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009611507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84915459839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030821891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84914973093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004867465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84915542760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005696672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84915555700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84915555784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84915555841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.84915555841</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">-1153.84915555837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-1153.84915556</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.147773516678e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.732599235292e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.905090147660e+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=      357880 IEndB=      357880 NGot=   939524096 MDV=   939294747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939294747 LenY=   939182750</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=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=1</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= 939523248 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= 730000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 9.67D+02 1.80D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 1.73D+02 1.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 1.10D+00 7.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 4.24D-04 1.13D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">112 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 1.43D-07 2.99D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 1.66D-11 1.92D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 5.01D-15 5.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 743 with 156 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 314.49 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">414.575 -33.929 324.117 13.746 17.734 204.785</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">739.911 -79.664 673.446 51.938 67.855 412.840</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">PT12728.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-16T19:02:43.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="99">-18.76391 -9.97464 -9.92993 -9.91967 -9.91950 -9.91840 -9.91767 -9.91661 -9.91527 -9.91166 -9.90863 -9.90799 -9.90789 -9.90755 -9.90726 -9.90677 -9.90665 -9.90634 -9.90583 -9.90536 -9.90525 -9.90446 -9.90397 -9.90121 -9.90077 -9.90061 -9.90005 -9.89939 -9.89412 -0.93060 -0.80413 -0.78359 -0.77198 -0.76922 -0.73938 -0.71502 -0.70488 -0.68405 -0.67391 -0.67155 -0.66749 -0.65611 -0.65306 -0.62979 -0.59080 -0.57354 -0.56116 -0.55175 -0.54384 -0.53908 -0.53584 -0.52431 -0.50761 -0.48045 -0.47447 -0.46489 -0.45720 -0.44435 -0.43489 -0.42880 -0.42174 -0.40832 -0.39954 -0.39521 -0.39315 -0.38952 -0.38539 -0.38356 -0.37983 -0.37685 -0.37419 -0.36970 -0.36596 -0.35983 -0.35816 -0.35521 -0.34874 -0.32714 -0.32392 -0.32224 -0.31890 -0.31506 -0.30840 -0.30193 -0.29806 -0.29365 -0.28962 -0.28606 -0.28123 -0.25988 -0.25683 -0.23935 -0.22799 -0.22581 -0.22052 -0.21124 -0.20888 -0.20389 -0.19295</array>
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                     <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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">O C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">-0.307275 -0.010204 0.449111 0.313176 0.353041 0.202273 -0.558581 0.441060 -0.435366 0.185557 -0.506192 0.418387 -0.331191 -0.371529 -0.406856 -0.402014 -0.476933 -0.482593 -0.372674 -0.537035 -0.436821 -0.255961 -0.239781 -0.226822 -0.256488 -0.265144 -0.246551 -0.245541 -0.248100 0.252232 0.275169 0.239940 0.234785 0.262543 0.287817 0.259766 0.239165 0.235157 0.236657 0.218541 0.227672 0.235996 0.239343 0.224811 0.225092 0.223551 0.226364 0.229055 0.225716 0.228716 0.228958</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O C C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.307275 -0.010204 0.449111 0.313176 0.353041 0.202273 -0.306349 0.441060 -0.160197 0.185557 -0.266252 0.418387 -0.096407 -0.108986 -0.119039 -0.142248 -0.237768 -0.247437 -0.136017 0.145175 -0.197478 -0.031150 -0.014689 -0.003271 -0.030125 -0.036089 -0.020835 -0.016825 -0.019142</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.17320451e-01 -4.81281632e-01 -1.06332321e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.14575090e+02 -3.39292563e+01 3.24117289e+02 1.37464756e+01 1.77336879e+01 2.04785046e+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">-5.9244 -3.5777 -0.0006 0.0002 0.0004 2.8610 15.1062 24.9383 43.6618</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="147">14.0616 24.9187 43.6533 51.0034 57.0170 77.4042 100.0109 120.5125 131.8696 133.8934 168.6250 184.9228 213.4576 223.3008 241.3427 251.2999 262.0651 268.6519 302.0211 326.4254 336.1107 368.5173 400.2746 409.2613 413.6268 417.1500 431.1278 462.6243 478.2037 488.3444 505.2550 528.0655 533.6252 565.5434 584.5431 616.3978 617.0178 622.3268 640.0735 655.4306 665.3220 702.1512 710.5469 715.0695 724.6382 734.9724 755.2123 759.7533 770.3624 805.6735 818.4638 831.5945 854.3501 861.6665 869.1126 869.8966 889.0106 892.4308 911.8272 920.6057 928.0080 941.9634 952.4100 958.9761 978.8207 981.2371 988.0612 989.8601 991.1732 992.8705 996.7524 998.8610 1002.5893 1016.4965 1023.7628 1029.1450 1031.5391 1041.6254 1079.8592 1090.1107 1097.5705 1118.9454 1140.9580 1152.5070 1158.1466 1170.8751 1171.3066 1172.5288 1178.2380 1186.0555 1191.6176 1200.0972 1214.9714 1231.2659 1236.6183 1257.8831 1286.4404 1308.7517 1313.0822 1319.6839 1374.4831 1380.9739 1386.8084 1395.5139 1409.6114 1425.3045 1430.3775 1431.7691 1436.3076 1448.1176 1451.6628 1460.4866 1476.0357 1479.5614 1481.4273 1510.3195 1518.8465 1570.6446 1587.6427 1590.9153 1607.5625 1609.5939 1611.4146 1626.0778 1627.7496 2957.2074 3045.6308 3100.7719 3117.6839 3120.6940 3121.2721 3121.4905 3122.7517 3128.6969 3130.9508 3134.1085 3141.2961 3143.1152 3144.2034 3149.3694 3151.5913 3154.1666 3159.4856 3161.0668 3163.8933 3167.6896 3183.6342</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">4.5390 4.5622 4.6669 5.0229 4.4921 3.9732 4.5305 3.5645 4.1578 4.5790 4.1488 2.3036 2.0582 2.7243 4.8742 4.1133 4.2385 3.7274 3.9344 5.0432 4.9127 4.4366 2.8453 4.1652 3.9592 3.3068 3.0554 4.5949 3.6426 4.0877 5.4595 3.9155 3.5747 3.2734 5.1439 6.4271 6.3992 6.9053 5.7641 4.5097 5.5309 1.8891 5.6720 1.8096 4.9926 2.4735 1.7400 1.3741 2.1065 2.1534 1.4434 5.0707 1.2577 1.5579 2.0770 2.1041 1.8327 2.6651 2.5590 2.2929 2.3140 2.1624 2.0954 1.3744 1.3607 1.3791 1.3872 6.1382 4.4904 1.4221 1.3557 1.3241 1.3336 8.3398 3.9403 2.1740 2.2391 2.1043 1.5842 1.6266 2.2831 1.2667 2.1337 1.5413 1.5096 1.1256 1.0876 1.1852 1.0922 1.1938 1.1422 2.6363 3.0512 1.8134 2.4877 1.5854 1.6058 1.5674 1.5938 1.4261 7.0942 8.8729 4.2558 4.4727 2.5091 2.9785 1.4116 1.8492 1.9805 2.6881 2.9089 1.0566 2.1759 1.7294 1.2151 3.5327 3.6683 7.3508 6.2094 6.2916 6.0691 5.7087 6.0381 6.7125 6.6041 1.0323 1.1020 1.1003 1.0862 1.0847 1.0864 1.0845 1.0880 1.0877 1.0885 1.0886 1.0930 1.0983 1.0939 1.0940 1.0949 1.0948 1.0995 1.0940 1.1009 1.0954 1.0941</array>
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               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.919</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.670</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.402</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.759</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.298</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.645</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.421</scalar>
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               </property>
               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2878</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8708 2.4753 1.1623</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4005 4.8000 -8.2005 -3.8708 2.4753 1.1623</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-46.0178 24.7103 14.3481 -24.6842 -31.8786 -2.1553 49.8019 -1.5693 -2.1624 3.2265</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9937.8202 -3650.6478 -1165.0746 -198.9229 118.6352 91.7011 18.7667 13.8386 -20.1647 -2418.0870 -2142.6769 -845.3797 102.9146 4.1114 -32.8907</array>
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                        z3="-0.120388"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.449289"
                        y3="-0.953407"
                        z3="-1.949466"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.219078"
                        y3="0.003082"
                        z3="1.672816"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.907946"
                        y3="-2.28209"
                        z3="2.149562"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.047231"
                        y3="1.441259"
                        z3="-1.793068"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.34407"
                        y3="3.892426"
                        z3="-0.399127"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.495215"
                        y3="2.626209"
                        z3="-0.508938"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.495374"
                        y3="-2.071747"
                        z3="0.236005"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.550232"
                        y3="1.932859"
                        z3="2.458933"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.022778"
                        y3="0.956939"
                        z3="3.881596"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.790832"
                        y3="1.679456"
                        z3="2.779884"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.735598"
                        y3="0.518679"
                        z3="-0.439942"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.441206"
                        y3="-3.317816"
                        z3="-2.730636"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.357461"
                        y3="0.891832"
                        z3="0.702138"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.912504"
                        y3="-4.672881"
                        z3="1.372416"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.165799"
                        y3="2.306159"
                        z3="-2.774051"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.660066"
                        y3="-3.256137"
                        z3="0.121898"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.679502"
                        y3="-5.200704"
                        z3="-1.075953"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.338511"
                        y3="2.049584"
                        z3="-1.532437"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.802688"
                        y3="-1.978899"
                        z3="-0.215727"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.29899999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C28H22O/c1-29-28(23-11-4-2-5-12-23,24-13-6-3-7-14-24)25-19-18-22-17-16-21-10-8-9-15-26(21)27(22)20-25/h2-20H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,27,28,22,24,23,25,29,26,21,13,15,14,16,19,18,17,11,9,7,12,8,4,5,3,10,6,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:51OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s3;s6;s8s9;s10;s4;s5;s4;s5;s8;s12s17;s10;s1;s12;s13;s14;s15;s16;s19;s22s24;s23s25;s21s26;s7;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
