<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298652</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.45129"
                        y3="-0.18051"
                        z3="0.81547"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.28203"
                        y3="0.94923"
                        z3="0.07842"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.90908"
                        y3="0.20532"
                        z3="0.62375"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.59813"
                        y3="1.84209"
                        z3="-0.44679"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.97785"
                        y3="1.4136"
                        z3="-0.12987"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.13241"
                        y3="-1.55018"
                        z3="0.27221"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.74505"
                        y3="1.01164"
                        z3="0.04735"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.05903"
                        y3="-0.42557"
                        z3="1.06635"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.20566"
                        y3="1.98505"
                        z3="-0.43379"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.30411"
                        y3="3.06842"
                        z3="-1.22032"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.59415"
                        y3="-2.46052"
                        z3="1.0536"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.55223"
                        y3="-1.92151"
                        z3="-1.01523"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.29999"
                        y3="0.15897"
                        z3="0.75452"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.37156"
                        y3="1.34293"
                        z3="0.01801"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.49455"
                        y3="0.03495"
                        z3="-0.62738"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.40705"
                        y3="2.0672"
                        z3="0.69905"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.89426"
                        y3="-3.7304"
                        z3="0.55127"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.25044"
                        y3="-3.19121"
                        z3="-1.5114"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.88941"
                        y3="0.11449"
                        z3="-0.64773"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.80154"
                        y3="2.13906"
                        z3="0.67628"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.47307"
                        y3="-4.09861"
                        z3="-0.72966"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.54526"
                        y3="1.16412"
                        z3="0.00306"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.19204"
                        y3="-0.11942"
                        z3="1.90332"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.01015"
                        y3="-1.35133"
                        z3="1.63444"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.2685"
                        y3="2.90641"
                        z3="-1.0066"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.6854"
                        y3="3.96446"
                        z3="-0.70926"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.77574"
                        y3="3.21253"
                        z3="-1.37621"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.77397"
                        y3="3.0332"
                        z3="-2.21452"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.93192"
                        y3="-2.18097"
                        z3="2.04972"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.11594"
                        y3="-1.21373"
                        z3="-1.62319"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.2154"
                        y3="-0.32313"
                        z3="1.09371"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.34266"
                        y3="1.77789"
                        z3="-0.21186"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.98567"
                        y3="-0.78562"
                        z3="-1.13444"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.82843"
                        y3="2.82506"
                        z3="1.22406"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.45885"
                        y3="-4.43332"
                        z3="1.16148"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.58019"
                        y3="-3.47551"
                        z3="-2.50926"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.46612"
                        y3="-0.64528"
                        z3="-1.1726"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.31058"
                        y3="2.95608"
                        z3="1.1843"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.70648"
                        y3="-5.08747"
                        z3="-1.11787"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.63127"
                        y3="1.22241"
                        z3="-0.0137"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
               </bondArray>
               <formula concise="C22H18"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.23539999999986</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/C22H18/c1-16-19-14-8-9-15-20(19)22(18-12-6-3-7-13-18)21(16)17-10-4-2-5-11-17/h2-15,22H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,22,21,19,20,17,18,14,13,15,16,11,12,9,8,4,7,6,5,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/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/rA:40CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s5;s4;s6;s6;s8;s9s13;s7;s7;s11;s12;s15;s16;s17s18;s19s20;s1;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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-24453.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=000298652.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000298652</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 6 23 4 7 5 8 5 10 9 11 12 15 16 13 24 14 25 26 27 28 17 29 18 30 14 31 32 19 33 20 34 21 35 21 36 22 37 22 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.5353 1.5201 1.5076 1.12 1.3593 1.4647 1.4257 1.3843 1.4791 1.4794 1.388 1.4026 1.4041 1.4039 1.4061 1.4067 1.0873 1.4056 1.0867 1.0998 1.1005 1.1002 1.3982 1.0883 1.3962 1.0901 1.3962 1.0888 1.0886 1.3973 1.0906 1.3965 1.0885 1.3978 1.0887 1.3993 1.0887 1.3984 1.0887 1.3989 1.0885 1.0877 1.0877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 2 3 3 6 1 1 4 1 1 5 2 2 5 3 3 4 1 1 11 2 2 15 3 3 13 5 5 14 4 4 4 26 26 27 6 6 17 6 6 18 8 8 14 9 9 13 7 7 19 7 7 20 11 11 21 12 12 21 15 15 22 16 16 22 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 6 23 6 23 23 4 7 7 5 8 8 5 10 10 4 9 9 11 12 12 15 16 16 13 24 24 14 25 25 26 27 28 27 28 28 17 29 29 18 30 30 14 31 31 13 32 32 19 33 33 20 34 34 21 35 35 21 36 36 22 37 37 22 38 38 18 39 39 20 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">102.1652 113.2344 108.3966 112.8291 109.3081 110.5242 111.0721 121.2395 127.6318 109.1495 129.8399 121.0094 109.3251 128.1568 122.518 108.2876 120.4876 131.2232 119.9005 120.4922 119.6067 120.9184 119.4999 119.5814 118.2008 121.1818 120.6163 118.3776 121.0404 120.582 111.3155 112.1864 111.166 107.4177 107.334 107.1712 120.0346 120.2624 119.702 120.1126 119.621 120.2663 120.9656 119.251 119.7834 120.9589 119.309 119.7321 120.0228 119.8536 120.1237 120.0783 119.7325 120.1888 120.2522 119.7588 119.989 120.1952 119.8494 119.9554 120.2757 119.7419 119.9824 120.1898 119.8682 119.942 119.7986 120.1267 120.0748 119.852 120.0892 120.0589</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">3 3 6 6 23 23 2 2 6 6 23 23 2 2 3 3 23 23 1 1 7 7 1 1 4 4 1 1 8 8 1 1 5 5 2 2 10 10 2 2 2 5 5 5 3 3 4 4 1 1 12 12 1 1 11 11 2 2 16 16 2 2 15 15 3 3 24 24 5 5 25 25 6 6 29 29 6 6 30 30 8 8 31 31 7 7 33 33 7 7 34 34 11 11 35 35 12 12 36 36 15 15 37 37 16 16 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 5 5 5 5 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">4 7 4 7 4 7 5 8 5 8 5 8 11 12 11 12 11 12 5 10 5 10 15 16 15 16 4 9 4 9 13 24 13 24 3 9 3 9 26 27 28 26 27 28 14 25 14 25 17 29 17 29 18 30 18 30 19 33 19 33 20 34 20 34 14 31 14 31 13 32 13 32 21 35 21 35 21 36 21 36 9 32 9 32 22 37 22 37 22 38 22 38 18 39 18 39 17 39 17 39 20 40 20 40 19 40 19 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-0.2307 -177.6926 -121.8635 60.6746 115.12 -62.3419 0.17 179.7716 122.081 -58.3174 -114.5137 65.0878 -112.1982 67.5059 132.3632 -47.9327 9.6348 -170.6612 0.204 -179.7146 177.4636 -2.455 -66.4844 113.7212 116.5065 -63.2878 -0.0636 179.5221 -179.7066 -0.1209 -179.4545 0.9335 0.1063 -179.5056 -0.0882 -179.6135 179.8359 0.3106 119.0362 -1.3706 -121.3575 -60.8727 178.7206 58.7336 0.059 -179.9275 179.5359 -0.4505 179.8442 0.2126 0.1375 -179.4941 -179.8827 0.2239 -0.1778 179.9288 -179.8488 0.1987 -0.0545 179.9929 179.9534 -0.2847 0.1563 179.9181 -0.0352 -179.9691 179.5791 -0.3548 0.0117 179.9935 179.9982 -0.02 -0.0179 -179.9738 179.6157 -0.3401 0.0984 -179.8485 179.9912 0.0443 -0.0243 179.994 179.9093 -0.0724 -0.0497 179.9838 179.9027 -0.0638 -0.1542 179.8251 -179.915 0.0644 -0.0623 179.9163 179.8935 -0.1279 0.022 -179.9566 179.9688 -0.0098 0.0526 -179.9257 -179.981 0.0407 0.0496 -179.9721 -179.9297 0.0486</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">233</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 14196 NPrTT= 72906 LenC2= 12827 LenP2D= 41545.</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= 256 RedAO= T EigKep= 3.88D-04 NBF= 256</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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 11 out of a maximum of 233</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="114">0.00117 0.00385 0.00792 0.00900 0.01268 0.01466 0.01512 0.01615 0.01693 0.01919 0.02007 0.02023 0.02054 0.02067 0.02080 0.02082 0.02086 0.02091 0.02104 0.02106 0.02107 0.02113 0.02113 0.02116 0.02119 0.02121 0.02122 0.02128 0.02154 0.02174 0.02186 0.02267 0.02588 0.05192 0.05745 0.07208 0.07406 0.07660 0.13484 0.15615 0.15894 0.15976 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16020 0.16063 0.16101 0.16406 0.21974 0.21996 0.22001 0.22006 0.22007 0.22046 0.22638 0.23436 0.23629 0.24429 0.24759 0.24832 0.24993 0.25610 0.28438 0.29440 0.31067 0.31527 0.31716 0.33643 0.33676 0.33754 0.34181 0.34721 0.34805 0.34955 0.34961 0.34963 0.34972 0.34975 0.34985 0.35025 0.35081 0.35088 0.35114 0.35176 0.35358 0.36025 0.36917 0.38165 0.41557 0.41622 0.41644 0.41727 0.42210 0.43476 0.45114 0.45229 0.45335 0.45481 0.45780 0.45905 0.45962 0.46147 0.46659 0.47163 0.49470 0.52507</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.60518787D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00138984 0.00000111 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000067 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="223">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="223">2.92793 2.88829 2.89698 2.09905 2.61967 2.80143 2.69100 2.65108 2.79156 2.85042 2.67120 2.67654 2.68256 2.69382 2.69673 2.68328 2.07122 2.67575 2.07110 2.09404 2.08197 2.09168 2.67302 2.07337 2.66609 2.07200 2.67802 2.07086 2.07141 2.66690 2.06578 2.66577 2.07004 2.67003 2.07106 2.67665 2.07127 2.67244 2.07119 2.67247 2.07131 2.07073 2.07073 1.78788 2.03833 1.88283 1.96811 1.90855 1.87401 1.92108 2.14754 2.21056 1.90573 2.26575 2.11166 1.90780 2.24386 2.13118 1.90226 2.10200 2.27891 2.10578 2.10540 2.07185 2.13415 2.09548 2.05336 2.07116 2.10961 2.10236 2.07031 2.11289 2.09998 1.94747 1.95314 1.92461 1.88467 1.86193 1.88860 2.10862 2.08397 2.09057 2.10561 2.08146 2.09611 2.10389 2.09112 2.08817 2.10727 2.09060 2.08531 2.11171 2.08860 2.08264 2.11743 2.07897 2.08610 2.09577 2.09171 2.09570 2.09900 2.09128 2.09290 2.10453 2.08451 2.09414 2.09863 2.08885 2.09564 2.08549 2.09913 2.09856 2.08066 2.10143 2.10108 0.00816 -3.04305 -2.15128 1.08069 2.02090 -1.03031 -0.00683 -3.13743 2.19883 -0.93177 -2.00081 1.15178 -2.11640 1.04432 2.10270 -1.01976 -0.00075 -3.12321 -0.00653 3.10663 3.04062 -0.12942 -0.79486 2.32490 2.45261 -0.71082 0.00343 3.13992 3.13517 -0.01153 -3.14027 0.01160 0.01343 -3.11788 0.00199 -3.13381 -3.11335 0.03403 1.90277 -0.21130 -2.31446 -1.27051 2.89860 0.79544 0.00178 -3.13648 3.13701 -0.00124 -3.12724 0.02187 -0.00442 -3.13849 3.12938 -0.01124 0.00655 -3.13407 3.13101 -0.03403 0.01075 3.12889 -3.13135 -0.02983 -0.01060 3.09093 -0.00594 3.13820 3.12542 -0.01363 0.00565 -3.13959 -3.13925 -0.00131 -0.00060 -3.13995 3.13345 -0.00591 -0.00369 3.13981 3.13693 -0.00276 -0.00362 -3.14157 3.13544 -0.00251 -0.00393 3.13274 -3.12215 0.01452 0.00357 3.13258 -3.09780 0.03122 0.00355 -3.14007 -3.14029 -0.00072 -0.00142 -3.14099 3.13827 -0.00130 -0.00342 -3.13937 -3.14006 0.00717 0.00360 3.13955 -3.12537 0.01058</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">0.000032 0.000007 0.008573 0.001390</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">-8.446632e-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 6 23 4 7 5 8 5 10 9 11 12 15 16 13 24 14 25 26 27 28 17 29 18 30 14 31 32 19 33 20 34 21 35 21 36 22 37 22 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.5494 1.5284 1.533 1.1108 1.3863 1.4825 1.424 1.4029 1.4772 1.5084 1.4135 1.4164 1.4196 1.4255 1.427 1.4199 1.096 1.4159 1.096 1.1081 1.1017 1.1069 1.4145 1.0972 1.4108 1.0965 1.4171 1.0959 1.0961 1.4113 1.0932 1.4107 1.0954 1.4129 1.096 1.4164 1.0961 1.4142 1.096 1.4142 1.0961 1.0958 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 2 3 3 6 1 1 4 1 1 5 2 2 5 3 3 4 1 1 11 2 2 15 3 3 13 5 5 14 4 4 4 26 26 27 6 6 17 6 6 18 8 8 14 9 9 13 7 7 19 7 7 20 11 11 21 12 12 21 15 15 22 16 16 22 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 6 23 6 23 23 4 7 7 5 8 8 5 10 10 4 9 9 11 12 12 15 16 16 13 24 24 14 25 25 26 27 28 27 28 28 17 29 29 18 30 30 14 31 31 13 32 32 19 33 33 20 34 34 21 35 35 21 36 36 22 37 37 22 38 38 18 39 39 20 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">102.438 116.7879 107.8785 112.7645 109.3517 107.3727 110.0696 123.0448 126.6558 109.19 129.8181 120.9889 109.3089 128.5634 122.1075 108.9913 120.4359 130.5719 120.6522 120.6307 118.7083 122.2777 120.0624 117.6486 118.6689 120.872 120.4564 118.6199 121.0595 120.3202 111.5821 111.9068 110.272 107.9838 106.681 108.2089 120.8152 119.4026 119.7808 120.6428 119.2591 120.0981 120.5439 119.8125 119.6434 120.7378 119.7825 119.4794 120.9919 119.6681 119.3265 121.3201 119.116 119.5244 120.0788 119.8463 120.0747 120.2638 119.8218 119.9143 120.5806 119.4336 119.9852 120.2426 119.6822 120.0712 119.49 120.2713 120.2386 119.213 120.4032 120.383</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">3 3 6 6 23 23 2 2 6 6 23 23 2 2 3 3 23 23 1 1 7 7 1 1 4 4 1 1 8 8 1 1 5 5 2 2 10 10 2 2 2 5 5 5 3 3 4 4 1 1 12 12 1 1 11 11 2 2 16 16 2 2 15 15 3 3 24 24 5 5 25 25 6 6 29 29 6 6 30 30 8 8 31 31 7 7 33 33 7 7 34 34 11 11 35 35 12 12 36 36 15 15 37 37 16 16 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 5 5 5 5 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">4 7 4 7 4 7 5 8 5 8 5 8 11 12 11 12 11 12 5 10 5 10 15 16 15 16 4 9 4 9 13 24 13 24 3 9 3 9 26 27 28 26 27 28 14 25 14 25 17 29 17 29 18 30 18 30 19 33 19 33 20 34 20 34 14 31 14 31 13 32 13 32 21 35 21 35 21 36 21 36 9 32 9 32 22 37 22 37 22 38 22 38 18 39 18 39 17 39 17 39 20 40 20 40 19 40 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">0.4678 -174.3538 -123.2592 61.9192 115.7892 -59.0324 -0.3912 -179.7613 125.9835 -53.3866 -114.6379 65.992 -121.261 59.835 120.476 -58.428 -0.0428 -178.9468 -0.374 177.9966 174.2145 -7.415 -45.5422 133.207 140.524 -40.7269 0.1964 179.904 179.632 -0.6604 -179.9244 0.6647 0.7696 -178.6413 0.1138 -179.5543 -178.3821 1.9498 109.0204 -12.1066 -132.609 -72.7951 166.0778 45.5755 0.1017 -179.7072 179.7377 -0.0712 -179.1779 1.2528 -0.2532 -179.8225 179.3005 -0.6442 0.3756 -179.5692 179.3939 -1.95 0.616 179.2721 -179.4133 -1.709 -0.6071 177.0972 -0.3402 179.8054 179.0732 -0.7812 0.3238 -179.8855 -179.8659 -0.0752 -0.0344 -179.9061 179.5334 -0.3384 -0.2114 179.8976 179.7329 -0.1581 -0.2073 180.0014 179.6473 -0.144 -0.2253 179.4927 -178.886 0.832 0.2044 179.4837 -177.4907 1.7886 0.2032 -179.9127 -179.9253 -0.0413 -0.0815 -179.9656 179.8094 -0.0747 -0.196 -179.8725 -179.9124 0.4111 0.2062 179.8828 -179.0703</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="C"
                                 id="a1"
                                 x3="0.451285"
                                 y3="-0.180507"
                                 z3="0.815469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.282029"
                                 y3="0.949226"
                                 z3="0.078418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.909077"
                                 y3="0.205318"
                                 z3="0.623745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.598129"
                                 y3="1.842086"
                                 z3="-0.446792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.97785"
                                 y3="1.413598"
                                 z3="-0.129866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.132412"
                                 y3="-1.550177"
                                 z3="0.272211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.745052"
                                 y3="1.011637"
                                 z3="0.04735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.059029"
                                 y3="-0.425566"
                                 z3="1.066355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.205662"
                                 y3="1.98505"
                                 z3="-0.433789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.304107"
                                 y3="3.068416"
                                 z3="-1.220315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.59415"
                                 y3="-2.46052"
                                 z3="1.053597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.552229"
                                 y3="-1.921507"
                                 z3="-1.015227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.299989"
                                 y3="0.158972"
                                 z3="0.75452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.371561"
                                 y3="1.342927"
                                 z3="0.018013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.494554"
                                 y3="0.034948"
                                 z3="-0.627382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.407054"
                                 y3="2.067204"
                                 z3="0.699049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.894256"
                                 y3="-3.7304"
                                 z3="0.551273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.250441"
                                 y3="-3.191208"
                                 z3="-1.511402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.889405"
                                 y3="0.11449"
                                 z3="-0.647731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.801539"
                                 y3="2.139059"
                                 z3="0.67628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.473073"
                                 y3="-4.098611"
                                 z3="-0.729663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.545258"
                                 y3="1.164116"
                                 z3="0.003058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.192036"
                                 y3="-0.119423"
                                 z3="1.903319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.010148"
                                 y3="-1.351331"
                                 z3="1.634443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.268504"
                                 y3="2.906411"
                                 z3="-1.006599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.685404"
                                 y3="3.964459"
                                 z3="-0.709255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.775736"
                                 y3="3.212525"
                                 z3="-1.37621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.773967"
                                 y3="3.033199"
                                 z3="-2.214516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.931916"
                                 y3="-2.180974"
                                 z3="2.049718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.11594"
                                 y3="-1.21373"
                                 z3="-1.623191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.215398"
                                 y3="-0.323131"
                                 z3="1.093706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.342657"
                                 y3="1.777886"
                                 z3="-0.211861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.985666"
                                 y3="-0.785622"
                                 z3="-1.134437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.828432"
                                 y3="2.825064"
                                 z3="1.224063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.458847"
                                 y3="-4.433317"
                                 z3="1.161476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.580194"
                                 y3="-3.475506"
                                 z3="-2.509262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.466123"
                                 y3="-0.645279"
                                 z3="-1.172599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.310583"
                                 y3="2.956076"
                                 z3="1.184303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.706481"
                                 y3="-5.087471"
                                 z3="-1.117868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.631268"
                                 y3="1.22241"
                                 z3="-0.0137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                        </bondArray>
                        <formula concise="C22H18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.23539999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H18/c1-16-19-14-8-9-15-20(19)22(18-12-6-3-7-13-18)21(16)17-10-4-2-5-11-17/h2-15,22H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,22,21,19,20,17,18,14,13,15,16,11,12,9,8,4,7,6,5,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/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/rA:40CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s5;s4;s6;s6;s8;s9s13;s7;s7;s11;s12;s15;s16;s17s18;s19s20;s1;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 1.535347 0.000000 1.520124 2.377336 0.000000 2.388671 1.359310 2.354494 0.000000 2.401089 2.316479 1.425693 1.479079 0.000000 1.507583 2.540931 2.522276 3.498758 3.514437 0.000000 2.614404 1.464683 3.786164 2.534624 3.748730 3.184074 0.000000 2.631221 3.745496 1.384308 3.672586 2.445898 3.234270 5.116944 0.000000 3.719795 3.674136 2.442736 2.611482 1.387966 4.737207 5.068392 2.843062 0.000000 3.836871 2.553670 3.764813 1.479416 2.594016 4.856801 3.168023 5.002636 3.195517 0.000000 2.519543 3.560163 3.682066 4.710108 4.798391 1.402562 3.793808 4.181736 6.034400 6.045385 0.000000 2.528383 3.183261 3.008430 3.806555 3.733522 1.404147 3.874262 3.585369 4.758147 5.000296 2.425851 0.000000 3.864128 4.698564 2.394934 4.240258 2.783623 4.530178 6.145702 1.406736 2.438071 5.322773 5.559117 4.637467 0.000000 4.280812 4.670605 2.779369 3.834579 2.399316 5.138585 6.125648 2.439125 1.405620 4.588567 6.340105 5.129465 1.396179 0.000000 3.287280 2.495862 4.581082 3.586509 4.706442 3.197318 1.403901 5.824354 6.027673 4.169652 3.558734 3.641569 6.934757 7.019322 0.000000 3.638112 2.480078 4.701200 3.224090 4.510176 4.440329 1.406122 6.018877 5.726487 3.469406 4.890052 5.254133 6.973439 6.851132 2.428403 0.000000 3.805525 4.743133 4.832577 5.854566 5.930738 2.425963 4.844038 5.178388 7.102538 7.127306 1.398209 2.796129 6.492203 7.331565 4.257702 5.993547 0.000000 3.810379 4.467018 4.341234 5.156387 5.108505 2.426559 4.906690 4.709753 6.057081 6.266618 2.797581 1.396211 5.723369 6.315150 4.327190 6.292795 2.419853 0.000000 4.590160 3.773226 5.936943 4.812788 6.031629 4.448867 2.426162 7.177081 7.340623 5.161305 4.514853 4.899842 8.308698 8.378295 1.397265 2.797190 5.019134 5.367671 0.000000 4.846264 3.762990 6.029366 4.550446 5.880264 5.408300 2.428121 7.334634 7.096255 4.617045 5.620128 6.189078 8.340361 8.238125 2.799112 1.396521 6.551219 7.043880 2.420662 0.000000 4.312008 5.115677 5.101976 6.043126 6.062279 2.804439 5.323186 5.403026 7.115586 7.225720 2.424462 2.423339 6.565968 7.323922 4.602516 6.618064 1.397774 1.399274 5.424782 7.208598 0.000000 5.237696 4.269307 6.554616 5.207345 6.529230 5.414834 2.804704 7.841101 7.806506 5.351574 5.463778 6.045027 8.933835 8.918624 2.424430 2.423198 6.130795 6.652907 1.398351 1.398878 6.694465 0.000000 1.119982 2.167259 2.165871 3.087953 3.110165 2.170513 2.911396 3.002313 4.355780 4.464523 2.611676 3.448936 4.274637 4.812616 3.694055 3.603730 4.005897 4.593429 4.818789 4.749211 4.817562 5.263119 0.000000 2.930755 4.307227 2.158014 4.510797 3.438496 3.190075 5.542058 1.087269 3.930299 5.916626 3.815579 3.658855 2.172319 3.424225 6.110595 6.473594 4.698680 4.571375 7.413554 7.713623 5.026865 8.128533 3.087337 0.000000 4.559136 4.196918 3.435399 2.928664 2.159384 5.597464 5.462300 3.929770 1.086723 2.976503 6.925926 5.539586 3.422561 2.170495 6.449957 5.985438 7.987665 6.822352 7.691506 7.307970 7.946473 8.069069 5.204608 5.016993 0.000000 4.422707 3.263125 4.171979 2.140320 2.917705 5.628524 3.898554 5.297094 3.216464 1.099756 6.784192 5.895418 5.448816 4.581386 5.055679 3.891811 7.955822 7.213612 5.979542 5.038298 8.145894 5.975712 4.873094 6.257394 2.807184 0.000000 4.221576 2.735363 4.500148 2.151610 3.517350 5.121070 2.794639 5.822993 4.271578 1.100514 6.174170 5.315269 6.295012 5.651011 3.689454 2.877440 7.206486 6.486841 4.452352 3.810581 7.345906 4.506402 4.774282 6.650243 4.072615 1.773461 0.000000 4.428639 3.273472 4.164266 2.138812 2.901415 5.253831 3.943122 5.286651 3.191041 1.100202 6.537068 5.102605 5.432236 4.558935 4.710810 4.420509 7.495254 6.285833 5.720202 5.485567 7.390711 6.058487 5.218643 6.248127 2.774501 1.772258 1.771015 0.000000 2.727358 3.755866 3.974799 4.975803 5.112560 2.165694 3.855312 4.469463 6.375195 6.306898 1.088342 3.415245 5.875859 6.683754 3.810382 4.695461 2.155801 3.885887 4.614339 5.365049 3.407760 5.332418 2.352593 4.049769 7.270907 6.927770 6.391495 6.948477 0.000000 2.730637 3.086773 2.773353 3.315125 3.142572 2.161729 3.991020 3.410345 4.001726 4.377003 3.412343 1.090109 4.204282 4.452989 3.947974 5.344980 3.886233 2.161482 5.269646 6.380467 3.412608 6.352008 3.806229 3.770827 4.689273 5.275820 4.819873 4.301513 4.315036 0.000000 4.774362 5.733359 3.381106 5.327333 3.872347 5.293132 7.164100 2.158974 3.420523 6.401411 6.190387 5.361674 1.088781 2.155209 7.907827 7.998202 7.016522 6.297877 9.280170 9.356376 7.066656 9.933369 5.092262 2.492533 4.316436 6.492684 7.382075 6.475770 6.492689 4.998025 0.000000 5.368075 5.692805 3.867904 4.750775 3.385462 6.201369 7.133719 3.421110 2.158452 5.298059 7.403455 6.105662 2.154514 1.088604 8.039426 7.808424 8.355996 7.232660 9.390838 9.194322 8.283964 9.909277 5.882403 4.317573 2.491443 5.168995 6.391293 5.143867 7.756132 5.367192 2.476888 0.000000 3.179155 2.717185 4.386592 3.748827 4.642757 2.655081 2.164407 5.515621 5.925995 4.483753 3.086923 2.783048 6.630978 6.802441 1.090599 3.417288 3.564339 3.305922 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6.518256 4.974594 2.487524 6.663630 7.453672 3.963491 7.709499 4.306902 0.000000 5.324409 4.649100 6.677840 5.688623 6.844783 4.904370 3.411433 7.854241 8.143756 6.045569 4.821123 5.180481 9.011400 9.136475 2.155703 3.885923 5.024733 5.370523 1.088733 3.407721 5.297749 2.159246 5.606803 8.017021 8.512727 6.928391 5.342571 6.486550 5.023177 5.628996 9.948455 10.149232 2.484717 4.974403 5.370367 5.938196 0.000000 5.713981 4.634617 6.823860 5.291210 6.606865 6.393624 3.414009 8.109291 7.749519 5.204822 6.570272 7.230193 9.063689 8.907419 3.887564 2.156151 7.535315 8.115348 3.407103 1.088453 8.255808 2.159058 5.499932 8.505850 7.889555 5.437121 4.372315 6.116418 6.209156 7.397057 10.075005 9.824584 4.978162 2.485924 7.920609 8.884108 4.306848 0.000000 5.399677 6.168709 6.155321 7.083157 7.102512 3.892109 6.295672 6.378343 8.111312 8.218898 3.410095 3.408550 7.489709 8.272047 5.447656 7.575124 2.159383 2.160181 6.116570 8.063565 1.087670 7.421255 5.883571 5.945359 8.928328 9.167428 8.304304 8.327043 4.304898 4.310735 7.915721 9.194892 4.488039 8.327762 2.487847 2.487959 5.819877 9.109785 0.000000 6.297075 5.357002 7.635287 6.275106 7.612406 6.402265 3.892406 8.910870 8.879720 6.331851 6.330533 7.008773 10.017531 10.003605 3.409640 3.408408 6.876686 7.504508 2.159530 2.159682 7.445324 1.087703 6.275854 9.165947 9.111951 6.921197 5.421548 7.010676 6.158297 7.351874 11.012048 10.989761 4.310297 4.308378 7.125825 8.178050 2.487744 2.486970 8.080056 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3765573 0.2617886 0.1731442</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-9.90068 -9.90056 -9.90027 -9.90009 -9.89999 -9.89972 -9.89904 -9.89842 -9.89842 -9.89804 -9.89703 -9.89702 -9.89580 -9.89555 -9.89543 -9.89528 -9.88541 -0.81147 -0.78102 -0.78053 -0.74811 -0.71036 -0.68946 -0.67724 -0.67519 -0.67272 -0.65923 -0.63303 -0.59714 -0.56357 -0.54801 -0.54507 -0.53737 -0.52113 -0.51145 -0.48874 -0.46491 -0.45356 -0.43570 -0.41580 -0.41491 -0.41385 -0.39882 -0.39763 -0.38940 -0.38559 -0.38027 -0.37328 -0.37141 -0.36710 -0.36309 -0.35176 -0.33849 -0.32917 -0.32622 -0.32304 -0.31624 -0.30306 -0.30203 -0.29797 -0.29495 -0.28980 -0.27992 -0.25194 -0.22985 -0.22881 -0.22270 -0.22123 -0.21095 -0.18300</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.05409 -0.03909 -0.03450 -0.02889 -0.02692 -0.02403 0.02296 0.09257 0.09654 0.09840 0.10208 0.10739 0.10995 0.11631 0.12118 0.13356 0.13436 0.13613 0.13886 0.14326 0.14511 0.14618 0.14712 0.15523 0.16052 0.16166 0.17043 0.17500 0.18338 0.19517 0.19871 0.21012 0.21563 0.22060 0.22412 0.23019 0.23385 0.23854 0.24433 0.25012 0.25246 0.26309 0.27029 0.27543 0.27713 0.28306 0.28925 0.29242 0.29531 0.30860 0.31179 0.31411 0.32169 0.33063 0.33237 0.34489 0.35081 0.35514 0.36104 0.36448 0.36718 0.37213 0.37379 0.37461 0.37917 0.38064 0.38641 0.39204 0.40013 0.40431 0.41032 0.41235 0.41527 0.42009 0.42474 0.42659 0.43147 0.43447 0.44582 0.45666 0.45946 0.46334 0.47270 0.48318 0.48597 0.49121 0.50152 0.51703 0.51907 0.53069 0.53438 0.54405 0.55572 0.55738 0.56834 0.58795 0.59288 0.60275 0.61917 0.62464 0.62734 0.62981 0.64860 0.65090 0.65617 0.65956 0.66338 0.68720 0.68970 0.70864 0.71776 0.72378 0.72901 0.75890 0.78021 0.79825 0.81724 0.83370 0.86809 0.89311 0.90469 0.90742 0.92007 0.92823 0.93363 0.93676 0.95355 0.96553 0.97265 0.97646 0.99942 1.00929 1.02117 1.04032 1.05695 1.09090 1.09804 1.11135 1.11871 1.12736 1.13799 1.15851 1.16312 1.18522 1.19203 1.21008 1.23871 1.24699 1.25454 1.29209 1.30194 1.32198 1.33041 1.38000 1.42327 1.48288 1.50249 1.52357 1.54700 22.28191 22.39211 22.41824 22.51349 22.55964 22.56671 22.57144 22.58494 22.60555 22.62443 22.64305 22.66326 22.68240 22.69569 22.70329 22.71367 22.72677 22.75861 22.79791 22.81192 22.81801 22.84450</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="256">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="256">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="256">-9.91221 -9.91099 -9.90741 -9.90434 -9.90089 -9.90068 -9.90056 -9.90027 -9.90009 -9.89999 -9.89972 -9.89904 -9.89842 -9.89842 -9.89804 -9.89703 -9.89702 -9.89580 -9.89555 -9.89543 -9.89528 -9.88541 -0.81147 -0.78102 -0.78053 -0.74811 -0.71036 -0.68946 -0.67724 -0.67519 -0.67272 -0.65923 -0.63303 -0.59714 -0.56357 -0.54801 -0.54507 -0.53737 -0.52113 -0.51145 -0.48874 -0.46491 -0.45356 -0.43570 -0.41580 -0.41491 -0.41385 -0.39882 -0.39763 -0.38940 -0.38559 -0.38027 -0.37328 -0.37141 -0.36710 -0.36309 -0.35176 -0.33849 -0.32917 -0.32622 -0.32304 -0.31624 -0.30306 -0.30203 -0.29797 -0.29495 -0.28980 -0.27992 -0.25194 -0.22985 -0.22881 -0.22270 -0.22123 -0.21095 -0.18300 -0.05409 -0.03909 -0.03450 -0.02889 -0.02692 -0.02403 0.02296 0.09257 0.09654 0.09840 0.10208 0.10739 0.10995 0.11631 0.12118 0.13356 0.13436 0.13613 0.13886 0.14326 0.14511 0.14618 0.14712 0.15523 0.16052 0.16166 0.17043 0.17500 0.18338 0.19517 0.19871 0.21012 0.21563 0.22060 0.22412 0.23019 0.23385 0.23854 0.24433 0.25012 0.25246 0.26309 0.27029 0.27543 0.27713 0.28306 0.28925 0.29242 0.29531 0.30860 0.31179 0.31411 0.32169 0.33063 0.33237 0.34489 0.35081 0.35514 0.36104 0.36448 0.36718 0.37213 0.37379 0.37461 0.37917 0.38064 0.38641 0.39204 0.40013 0.40431 0.41032 0.41235 0.41527 0.42009 0.42474 0.42659 0.43147 0.43447 0.44582 0.45666 0.45946 0.46334 0.47270 0.48318 0.48597 0.49121 0.50152 0.51703 0.51907 0.53069 0.53438 0.54405 0.55572 0.55738 0.56834 0.58795 0.59288 0.60275 0.61917 0.62464 0.62734 0.62981 0.64860 0.65090 0.65617 0.65956 0.66338 0.68720 0.68970 0.70864 0.71776 0.72378 0.72901 0.75890 0.78021 0.79825 0.81724 0.83370 0.86809 0.89311 0.90469 0.90742 0.92007 0.92823 0.93363 0.93676 0.95355 0.96553 0.97265 0.97646 0.99942 1.00929 1.02117 1.04032 1.05695 1.09090 1.09804 1.11135 1.11871 1.12736 1.13799 1.15851 1.16312 1.18522 1.19203 1.21008 1.23871 1.24699 1.25454 1.29209 1.30194 1.32198 1.33041 1.38000 1.42327 1.48288 1.50249 1.52357 1.54700 22.28191 22.39211 22.41824 22.51349 22.55964 22.56671 22.57144 22.58494 22.60555 22.62443 22.64305 22.66326 22.68240 22.69569 22.70329 22.71367 22.72677 22.75861 22.79791 22.81192 22.81801 22.84450</array>
                     <matrix cols="256"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0760 -2.3477 0.0700</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.4646 3.3998 -3.8644 2.0760 -2.3477 0.0700</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.4152 -11.5667 4.7716 -12.8004 10.8581 4.1264 2.4022 -15.0221 -4.6264 -16.8593</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4397.2230 -3124.5100 -642.0206 -39.1109 -28.3852 64.8313 28.7364 -82.6531 -9.0154 -1330.3872 -967.3433 -621.4062 -13.3314 -86.5931 -10.8933</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>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.413227"
                                 y3="-0.237655"
                                 z3="0.747136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 id="a35"
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                                 id="a36"
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                           </atom>
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                                 id="a37"
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                                 id="a38"
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                                 id="a39"
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                                 id="a40"
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                                 z3="0.015922">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                        </bondArray>
                        <formula concise="C22H18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.23539999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H18/c1-16-19-14-8-9-15-20(19)22(18-12-6-3-7-13-18)21(16)17-10-4-2-5-11-17/h2-15,22H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,22,21,19,20,17,18,14,13,15,16,11,12,9,8,4,7,6,5,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/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/rA:40CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s5;s4;s6;s6;s8;s9s13;s7;s7;s11;s12;s15;s16;s17s18;s19s20;s1;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 4.468350 3.270175 4.259367 2.175494 3.026702 5.742314 3.819106 5.420260 3.371990 1.108118 6.937740 6.030726 5.611193 4.748332 5.174286 3.525747 8.150114 7.387588 6.040055 4.707744 8.350161 5.855955 4.903120 6.376915 2.974228 0.000000 4.274798 2.793130 4.524177 2.174643 3.522546 5.210978 2.871239 5.855429 4.266630 1.101731 6.402186 5.294788 6.324794 5.658268 3.985405 2.703703 7.450771 6.517449 4.732994 3.721597 7.504474 4.633457 4.876350 6.693513 4.053531 1.787626 0.000000 4.476246 3.372354 4.128835 2.158080 2.826932 5.418460 4.106533 5.227986 3.034580 1.106868 6.773151 5.282144 5.333811 4.411800 5.211896 4.280604 7.795323 6.535064 6.204712 5.447842 7.697258 6.314426 5.253616 6.212856 2.575728 1.776858 1.789161 0.000000 2.760662 3.933318 3.889570 5.105413 5.101139 2.176180 4.210453 4.266072 6.339279 6.515495 1.097182 3.434712 5.682588 6.569083 3.919388 5.349014 2.178598 3.916306 4.875301 6.085253 3.441848 5.890687 2.321398 3.762114 7.278986 7.066466 6.685835 7.170853 0.000000 2.760468 3.059706 2.966125 3.371191 3.322851 2.176884 3.932034 3.668281 4.254500 4.405474 3.432529 1.096456 4.520644 4.767649 3.990853 5.247834 3.919469 2.178111 5.298444 6.300688 3.445392 6.329853 3.819184 3.992880 4.923635 5.384929 4.655953 4.408864 4.339130 0.000000 4.822290 5.798109 3.423127 5.369600 3.913244 5.315126 7.250384 2.182725 3.450249 6.449010 6.049582 5.534418 1.095852 2.178396 8.003529 8.134942 6.875909 6.425401 9.394316 9.507026 7.049754 10.081088 5.140937 2.520350 4.353304 6.665566 7.417013 6.375886 6.256423 5.329885 0.000000 5.418518 5.757507 3.909235 4.786321 3.429581 6.268861 7.206325 3.451450 2.179057 5.323191 7.364332 6.306796 2.176859 1.096142 8.232365 7.810450 8.337558 7.416351 9.577870 9.218493 8.365904 10.027528 5.930508 4.356260 2.513701 5.355047 6.399013 4.982287 7.635779 5.698743 2.498580 0.000000 3.022948 2.775159 4.413974 4.020719 4.849063 2.546667 2.183973 5.511815 6.218795 4.911458 2.919024 2.881794 6.744971 7.040747 1.093163 3.436868 3.519123 3.483345 2.167462 3.915442 3.769756 3.437918 3.405825 5.616021 6.800526 5.739092 4.579721 5.524879 3.374315 3.322798 7.643233 8.101546 0.000000 4.048781 2.722478 4.729825 2.901137 4.191226 5.192200 2.181207 6.064670 5.216949 2.787161 5.993162 5.859855 6.808545 6.448451 3.434628 1.095417 7.210850 7.095460 3.909747 2.170925 7.699093 3.437780 4.074322 6.698877 5.286924 2.739040 2.433512 3.876338 5.881046 5.638767 7.866198 7.312429 4.346447 0.000000 4.740515 5.823618 5.732527 6.982278 6.953816 3.450762 5.956427 5.882454 8.118144 8.333937 2.178292 3.918963 7.217955 8.220501 5.175313 7.222473 1.095957 3.439564 5.890315 7.751343 2.179327 7.171236 4.678634 5.189591 9.070311 9.073537 8.392708 8.819618 2.504890 5.015406 7.615433 9.236194 4.272022 7.942637 0.000000 4.739391 5.268341 5.151906 5.830956 5.775881 3.449357 5.756092 5.468905 6.619393 6.806267 3.915201 2.174824 6.348579 6.869509 5.220915 7.141113 3.438028 1.096071 6.235517 7.913748 2.180850 7.527125 5.576297 5.365589 7.314880 7.830328 6.877593 6.760931 5.012371 2.505769 6.881144 7.715170 4.222094 7.759363 4.347067 0.000000 5.282433 4.715780 6.730244 5.896987 7.007026 4.961525 3.455514 7.890082 8.376185 6.389295 4.953778 5.297558 9.126974 9.336613 2.170982 3.910967 5.281491 5.601709 1.096028 3.435473 5.596679 2.179571 5.377889 7.974284 8.809937 7.077987 5.703558 7.111862 5.110643 5.698626 10.050361 10.385992 2.485322 5.005729 5.666571 6.191758 0.000000 5.943831 4.693001 6.953705 5.201139 6.575364 6.726405 3.461076 8.300029 7.666126 4.939478 7.223464 7.358680 9.185984 8.906017 3.918463 2.173183 8.230038 8.344430 3.436061 1.096090 8.747199 2.180562 5.846235 8.787832 7.701937 4.962469 4.166781 5.911407 7.045517 7.294825 10.234190 9.789136 5.011496 2.493430 8.788664 8.982156 4.346116 0.000000 5.476933 6.337050 6.220933 7.269353 7.222731 3.943997 6.577381 6.372055 8.239382 8.456975 3.444145 3.444840 7.501728 8.353291 5.724969 7.965800 2.181291 2.184097 6.502042 8.541716 1.095785 7.902356 5.904271 5.863935 9.094482 9.390245 8.476197 8.663507 4.348476 4.350955 7.891781 9.280015 4.636701 8.719134 2.514518 2.514881 6.181829 9.636069 0.000000 6.425496 5.442708 7.752047 6.361930 7.700800 6.652952 3.960542 9.052593 8.978358 6.416975 6.828766 7.157887 10.161015 10.125534 3.447379 3.443751 7.470803 7.768930 2.183847 2.183646 7.918391 1.095782 6.364765 9.321366 9.194526 6.795626 5.556472 7.281491 6.746959 7.335640 11.168342 11.112764 4.341471 4.343522 7.864336 8.365434 2.516532 2.517681 8.608388 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3500225 0.2589000 0.1644638</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= 250 250 250 250 250 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 14196 NPrTT= 72906 LenC2= 12740 LenP2D= 41110.</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= 256 RedAO= T EigKep= 4.11D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 249 249 249 250 250 MxSgAt= 40 MxSgA2= 40.</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">-847.646645332184</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.779722539097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133077206913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.960487801203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180765262106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.953235255481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007252545722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.966914340653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013679085171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.967714959495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000800618843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.967761914805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046955310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.967769191120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007276315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.967808827750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039636630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.967815976112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007148362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.967814270596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001705517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.967816319651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002049055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.967816341747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.967816343000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.967816343101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.967816343159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-847.967816343</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">8.443916111018e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.245238727752e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.914447198412e+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=      218310 IEndB=      218310 NGot=   402653184 MDV=   402517307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402517307 LenY=   402451330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.87100622e-01 1.60600433e-02 -3.68123659e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005194182 0.008117015 0.004960241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001411051 -0.009313000 0.006760809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009222879 0.008060372 -0.001941497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014692156 0.002355335 0.001477535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016499236 -0.008721379 0.005029907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000510279 0.001964072 0.009675661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008093436 0.002770697 -0.000565070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001167902 -0.005625534 0.003642121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006208360 0.007666075 -0.004763342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007763573 0.009577989 -0.007393592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000858480 -0.000061073 0.003179689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003519916 0.003763878 -0.004171656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008686049 -0.008141405 0.005275499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007288055 0.008068779 -0.004543787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000256385 -0.008802911 -0.003491054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000579611 0.005098430 0.001851306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005747676 -0.007291302 0.005904764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003470342 -0.000882523 -0.009558033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004860250 -0.007373779 -0.004914136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005278394 0.008026891 0.004812826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002962864 -0.009816921 -0.002911299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010396234 0.000815430 0.000156041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000251893 -0.003039410 -0.006142223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000203965 -0.005017411 0.002895437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000937846 0.005366463 -0.003263660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002612263 0.004253030 0.001375379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001656442 -0.000359744 0.000210812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003214705 0.000741594 -0.003820376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000999044 0.002481425 0.004758723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002380605 0.002643684 -0.001862210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004620485 -0.001669123 0.001258436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004930177 0.001569724 -0.000786230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000690326 -0.000948508 -0.001501640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003314361 0.002864140 0.002437963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002629819 -0.003524736 0.002628396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001490993 -0.001395168 -0.004609056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002626703 -0.003324296 -0.002537837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002605378 0.003923660 0.002433446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001188090 -0.005167314 -0.001894625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005675908 0.000346852 -0.000053668</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016499236</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005137445</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">-847.976585275580</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976594740757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009465177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976594567177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000173580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976594795355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976594808621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976594811111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976594811363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976594811382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-847.976594811</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">8.433881479772e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.194350695991e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.889546154098e+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=      218310 IEndB=      218310 NGot=   402653184 MDV=   402517307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402517307 LenY=   402451330</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="256">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="256">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.433881479772D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6546.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T22:28:38.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.572740 0.116113 0.264140 0.113760 0.206940 0.566475 0.304514 -0.437518 -0.439908 -0.820712 -0.455826 -0.400623 -0.240547 -0.243788 -0.407228 -0.427831 -0.234742 -0.239823 -0.248735 -0.234207 -0.255052 -0.250708 0.257925 0.254912 0.250640 0.230991 0.255705 0.233050 0.241119 0.258249 0.227728 0.226409 0.269438 0.249675 0.227990 0.229357 0.232125 0.229415 0.231419 0.231901</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="256">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                dictRef="g:orbitalcoeff"
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                     <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">-1.16418688e-01 -8.90743871e-04 -3.71227422e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2959 -0.0023 -0.0944</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3106</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.3825 -114.5358 -127.3096</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0493 -1.7331 -1.7229</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3065 6.5401 -6.2336 2.0493 -1.7331 -1.7229</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.1278 -8.8079 3.2323 -15.0850 16.6197 6.4157 8.8905 -21.0829 -4.6816 -13.0269</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4443.7787 -3359.7681 -597.4988 37.2533 -47.4311 113.3917 8.8236 -113.8124 -17.2004 -1388.5405 -1014.4675 -675.2574 -30.5316 -82.5739 21.1889</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-847.9765948</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.691E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.553E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.2279043,4.8624306,-4.6345263,1.5235715,-1.2884815,-1.2809223</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H18)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1164187 -0.0008907 -0.0371227</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.41322698"
                        y3="-0.23765511"
                        z3="0.74713553">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000033752 -0.000068449 -0.000046055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000080195 0.000015636 0.000022687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000027414 0.000006006 0.000022628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010239 0.000012346 0.000003642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000016276 0.000020233 -0.000040590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003964 0.000012494 0.000010596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000051270 -0.000017939 -0.000008462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000021810 0.000007333 0.000009407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000014181 -0.000008742 -0.000003301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000029166 -0.000019984 0.000018550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007020 0.000005133 0.000010418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011455 0.000010072 0.000006304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000013165 -0.000003005 -0.000001703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003218 0.000012905 -0.000005818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000201 -0.000002552 0.000003135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008767 0.000014593 -0.000002211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000897 -0.000001389 0.000001905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000133 -0.000009021 0.000003445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001283 -0.000001510 -0.000001915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001972 -0.000004678 0.000001980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001175 -0.000000877 0.000000917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008071 -0.000001228 0.000000272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000017984 0.000023798 0.000012415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004275 0.000007321 -0.000004143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000010431 -0.000001668 -0.000000633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000018715 0.000002028 -0.000014080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000741 0.000005860 -0.000011337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003722 -0.000000537 -0.000001886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005279 -0.000002216 -0.000005489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000360 -0.000007666 0.000005293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002836 0.000008547 -0.000006547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000858 -0.000003556 0.000000291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000008156 0.000005506 0.000000139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000007198 -0.000006289 0.000000110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000004865 0.000000717 0.000002820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001238 -0.000003279 0.000007117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000643 -0.000000354 0.000006151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001322 -0.000003391 -0.000005158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002745 0.000001680 0.000008502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000003980 -0.000003875 0.000000605</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.32464666"
                        y3="0.93762665"
                        z3="0.05802228"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.87933848"
                        y3="0.17608142"
                        z3="0.6230717"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.59166848"
                        y3="1.87218132"
                        z3="-0.39883908"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.95755956"
                        y3="1.42335795"
                        z3="-0.0595741"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.14425335"
                        y3="-1.64179864"
                        z3="0.19381452"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.80182376"
                        y3="1.05937523"
                        z3="0.0298263"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.03884828"
                        y3="-0.48420462"
                        z3="1.05626633"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.2113119"
                        y3="2.02932352"
                        z3="-0.30246261"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.33310573"
                        y3="3.14787627"
                        z3="-1.16104398"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.38386727"
                        y3="-2.65759892"
                        z3="1.02767774"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.44137382"
                        y3="-1.95550792"
                        z3="-1.15838075"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.29921344"
                        y3="0.12389667"
                        z3="0.81566704"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.38156022"
                        y3="1.36939673"
                        z3="0.14465777"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.65063858"
                        y3="-0.0423875"
                        z3="-0.28276185"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.42270913"
                        y3="2.30431751"
                        z3="0.34776901"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.6172042"
                        y3="-3.95909693"
                        z3="0.52521569"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.20762181"
                        y3="-3.25175169"
                        z3="-1.66391377"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.05459224"
                        y3="0.10090023"
                        z3="-0.28937445"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.82616232"
                        y3="2.44662164"
                        z3="0.34115035"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.32417192"
                        y3="-4.26048241"
                        z3="-0.82372686"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.65232376"
                        y3="1.34469249"
                        z3="0.01989396"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.12143266"
                        y3="-0.24199698"
                        z3="1.81888406"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.97772789"
                        y3="-1.45471539"
                        z3="1.56191587"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.28309587"
                        y3="2.99131599"
                        z3="-0.82264237"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.51585368"
                        y3="4.0422226"
                        z3="-0.53281319"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.70183746"
                        y3="3.20064612"
                        z3="-1.53510255"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.01817444"
                        y3="3.22266579"
                        z3="-2.02721069"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.62037062"
                        y3="-2.42684789"
                        z3="2.07392227"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.85721382"
                        y3="-1.17790196"
                        z3="-1.8100101"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.2168176"
                        y3="-0.37394415"
                        z3="1.14890617"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.36365115"
                        y3="1.82310499"
                        z3="-0.03190541"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.20979301"
                        y3="-1.00831411"
                        z3="-0.54285045"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.79533992"
                        y3="3.15395759"
                        z3="0.63838669"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.02780269"
                        y3="-4.73264805"
                        z3="1.18411526"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.44041135"
                        y3="-3.47877456"
                        z3="-2.71064243"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.68278917"
                        y3="-0.76110322"
                        z3="-0.54155504"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.2749381"
                        y3="3.41309486"
                        z3="0.59794309"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.50503595"
                        y3="-5.26728011"
                        z3="-1.21665266"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.74281674"
                        y3="1.45215156"
                        z3="0.01592169"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.23539999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H18/c1-16-19-14-8-9-15-20(19)22(18-12-6-3-7-13-18)21(16)17-10-4-2-5-11-17/h2-15,22H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,22,21,19,20,17,18,14,13,15,16,11,12,9,8,4,7,6,5,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/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/rA:40CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s5;s4;s6;s6;s8;s9s13;s7;s7;s11;s12;s15;s16;s17s18;s19s20;s1;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298652</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H18)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.41323"
                        y3="-0.23766"
                        z3="0.74714"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.32465"
                        y3="0.93763"
                        z3="0.05802"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.87934"
                        y3="0.17608"
                        z3="0.62307"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.59167"
                        y3="1.87218"
                        z3="-0.39884"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.95756"
                        y3="1.42336"
                        z3="-0.05957"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.14425"
                        y3="-1.6418"
                        z3="0.19382"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.80182"
                        y3="1.05937"
                        z3="0.02983"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.03885"
                        y3="-0.48421"
                        z3="1.05627"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.21131"
                        y3="2.02932"
                        z3="-0.30246"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.33311"
                        y3="3.14788"
                        z3="-1.16104"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.38387"
                        y3="-2.6576"
                        z3="1.02768"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.44137"
                        y3="-1.95551"
                        z3="-1.15838"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.29921"
                        y3="0.1239"
                        z3="0.81567"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.38156"
                        y3="1.3694"
                        z3="0.14466"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.65064"
                        y3="-0.04239"
                        z3="-0.28276"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.42271"
                        y3="2.30432"
                        z3="0.34777"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.6172"
                        y3="-3.9591"
                        z3="0.52522"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.20762"
                        y3="-3.25175"
                        z3="-1.66391"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.05459"
                        y3="0.1009"
                        z3="-0.28937"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.82616"
                        y3="2.44662"
                        z3="0.34115"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.32417"
                        y3="-4.26048"
                        z3="-0.82373"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.65232"
                        y3="1.34469"
                        z3="0.01989"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.12143"
                        y3="-0.2420"
                        z3="1.81888"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.97773"
                        y3="-1.45472"
                        z3="1.56192"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.2831"
                        y3="2.99132"
                        z3="-0.82264"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.51585"
                        y3="4.04222"
                        z3="-0.53281"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.70184"
                        y3="3.20065"
                        z3="-1.5351"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.01817"
                        y3="3.22267"
                        z3="-2.02721"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.62037"
                        y3="-2.42685"
                        z3="2.07392"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.85721"
                        y3="-1.1779"
                        z3="-1.81001"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.21682"
                        y3="-0.37394"
                        z3="1.14891"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.36365"
                        y3="1.82311"
                        z3="-0.03191"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.20979"
                        y3="-1.00831"
                        z3="-0.54285"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.79534"
                        y3="3.15396"
                        z3="0.63839"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.0278"
                        y3="-4.73265"
                        z3="1.18412"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.44041"
                        y3="-3.47878"
                        z3="-2.71064"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.68279"
                        y3="-0.7611"
                        z3="-0.54156"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.27494"
                        y3="3.4131"
                        z3="0.59794"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.50504"
                        y3="-5.26728"
                        z3="-1.21665"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.74282"
                        y3="1.45215"
                        z3="0.01592"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
               </bondArray>
               <formula concise="C22H18"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.23539999999986</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/C22H18/c1-16-19-14-8-9-15-20(19)22(18-12-6-3-7-13-18)21(16)17-10-4-2-5-11-17/h2-15,22H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,22,21,19,20,17,18,14,13,15,16,11,12,9,8,4,7,6,5,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/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/rA:40CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s5;s4;s6;s6;s8;s9s13;s7;s7;s11;s12;s15;s16;s17s18;s19s20;s1;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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-25209.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=000298652-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=3GB</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">000298652</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000164 0.000041 0.035729 0.008953</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">-2.039394e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1613.4397775906</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.413227"
                                 y3="-0.237655"
                                 z3="0.747136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.324647"
                                 y3="0.937627"
                                 z3="0.058022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.879338"
                                 y3="0.176081"
                                 z3="0.623072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.591668"
                                 y3="1.872181"
                                 z3="-0.398839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.95756"
                                 y3="1.423358"
                                 z3="-0.059574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.144253"
                                 y3="-1.641799"
                                 z3="0.193815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.801824"
                                 y3="1.059375"
                                 z3="0.029826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.038848"
                                 y3="-0.484205"
                                 z3="1.056266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.211312"
                                 y3="2.029324"
                                 z3="-0.302463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.333106"
                                 y3="3.147876"
                                 z3="-1.161044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.383867"
                                 y3="-2.657599"
                                 z3="1.027678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.441374"
                                 y3="-1.955508"
                                 z3="-1.158381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.299213"
                                 y3="0.123897"
                                 z3="0.815667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.38156"
                                 y3="1.369397"
                                 z3="0.144658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.650639"
                                 y3="-0.042387"
                                 z3="-0.282762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.422709"
                                 y3="2.304318"
                                 z3="0.347769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.617204"
                                 y3="-3.959097"
                                 z3="0.525216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.207622"
                                 y3="-3.251752"
                                 z3="-1.663914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.054592"
                                 y3="0.1009"
                                 z3="-0.289374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.826162"
                                 y3="2.446622"
                                 z3="0.34115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.324172"
                                 y3="-4.260482"
                                 z3="-0.823727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.652324"
                                 y3="1.344692"
                                 z3="0.019894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.121433"
                                 y3="-0.241997"
                                 z3="1.818884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.977728"
                                 y3="-1.454715"
                                 z3="1.561916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.283096"
                                 y3="2.991316"
                                 z3="-0.822642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.515854"
                                 y3="4.042223"
                                 z3="-0.532813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.701837"
                                 y3="3.200646"
                                 z3="-1.535103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.018174"
                                 y3="3.222666"
                                 z3="-2.027211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.620371"
                                 y3="-2.426848"
                                 z3="2.073922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.857214"
                                 y3="-1.177902"
                                 z3="-1.81001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.216818"
                                 y3="-0.373944"
                                 z3="1.148906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.363651"
                                 y3="1.823105"
                                 z3="-0.031905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.209793"
                                 y3="-1.008314"
                                 z3="-0.54285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.79534"
                                 y3="3.153958"
                                 z3="0.638387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.027803"
                                 y3="-4.732648"
                                 z3="1.184115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.440411"
                                 y3="-3.478775"
                                 z3="-2.710642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.682789"
                                 y3="-0.761103"
                                 z3="-0.541555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.274938"
                                 y3="3.413095"
                                 z3="0.597943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.505036"
                                 y3="-5.26728"
                                 z3="-1.216653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.742817"
                                 y3="1.452152"
                                 z3="0.015922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                        </bondArray>
                        <formula concise="C22H18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.23539999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H18/c1-16-19-14-8-9-15-20(19)22(18-12-6-3-7-13-18)21(16)17-10-4-2-5-11-17/h2-15,22H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,22,21,19,20,17,18,14,13,15,16,11,12,9,8,4,7,6,5,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/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/rA:40CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s5;s4;s6;s6;s8;s9s13;s7;s7;s11;s12;s15;s16;s17s18;s19s20;s1;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 1.549395 0.000000 1.528414 2.399330 0.000000 2.407594 1.386271 2.362023 0.000000 2.407220 2.336286 1.424017 1.477228 0.000000 1.533014 2.625213 2.549406 3.591584 3.570361 0.000000 2.665196 1.482454 3.831854 2.563827 3.778021 3.333234 0.000000 2.655228 3.785657 1.402889 3.695751 2.460301 3.234583 5.183466 0.000000 3.751017 3.718166 2.462779 2.626122 1.413536 4.809396 5.116908 2.862467 0.000000 3.887080 2.608440 3.795454 1.508379 2.612671 4.981194 3.215266 5.042769 3.205057 0.000000 2.563239 3.724163 3.649047 4.848250 4.828934 1.416364 4.101488 4.054558 6.054902 6.245646 0.000000 2.565698 3.230581 3.128096 3.905214 3.863021 1.419552 3.941230 3.717024 4.927884 5.104533 2.439838 0.000000 3.903371 4.755656 2.428088 4.275209 2.817443 4.557200 6.222163 1.419928 2.462599 5.364871 5.450955 4.806632 0.000000 4.323571 4.726766 2.813183 3.861536 2.433187 5.198508 6.192216 2.463685 1.415945 4.610621 6.301247 5.317703 1.417147 0.000000 3.238224 2.546920 4.624819 3.767174 4.840839 3.255252 1.425510 5.861609 6.217302 4.455546 3.700654 3.739958 7.038085 7.185238 0.000000 3.829315 2.520647 4.807577 3.135384 4.486510 4.710078 1.427049 6.173041 5.678082 3.253094 5.407381 5.349540 7.082189 6.871201 2.440604 0.000000 3.867838 4.927653 4.831355 6.026529 5.995182 2.461608 5.180135 5.071844 7.155681 7.365842 1.414500 2.823022 6.397371 7.316100 4.486458 6.520867 0.000000 3.865258 4.560622 4.446907 5.291748 5.243362 2.459090 5.049004 4.803596 6.226192 6.420581 2.819139 1.410834 5.855292 6.484420 4.514118 6.468031 2.443965 0.000000 4.598954 3.838396 6.004143 4.973646 6.160168 4.571736 2.468912 7.243617 7.517470 5.412556 4.776836 5.019731 8.426607 8.542021 1.411261 2.814968 5.381707 5.594292 0.000000 5.034142 3.823328 6.147159 4.516059 5.887197 5.700973 2.473726 7.498633 7.079154 4.477483 6.194658 6.311831 8.464156 8.280442 2.822461 1.410665 7.166905 7.263826 2.439703 0.000000 4.381153 5.272364 5.160598 6.215211 6.172217 2.848212 5.586849 5.394863 7.234157 7.445103 2.449591 2.451726 6.579216 7.401163 4.847413 6.990913 1.412922 1.416423 5.763959 7.655463 0.000000 5.356539 4.346947 6.662738 5.287063 6.610830 5.653011 2.864761 7.973271 7.899962 5.431445 5.937482 6.182670 9.069378 9.034779 2.454044 2.449401 6.683391 6.897940 1.414195 1.414213 7.131800 0.000000 1.110768 2.165903 2.166792 3.099865 3.110205 2.144951 2.931419 3.025155 4.382507 4.518408 2.591615 3.450013 4.312096 4.852660 3.484414 3.888516 4.004497 4.603904 4.690577 4.999588 4.830132 5.342537 0.000000 2.953264 4.346341 2.178849 4.539392 3.457351 3.152028 5.613561 1.096042 3.958409 5.965935 3.610078 3.752852 2.189800 3.457596 6.089008 6.690979 4.502245 4.616146 7.436447 7.937482 4.946328 8.272376 3.113702 0.000000 4.596369 4.243703 3.462105 2.945481 2.190391 5.687818 5.505952 3.958434 1.095978 2.973461 6.984307 5.714820 3.455234 2.184700 6.686108 5.864984 8.083149 7.010148 7.904464 7.224448 8.099442 8.148136 5.237183 5.054360 0.000000 4.468351 3.270175 4.259368 2.175495 3.026702 5.742315 3.819107 5.420260 3.371990 1.108119 6.937741 6.030726 5.611193 4.748331 5.174287 3.525747 8.150115 7.387589 6.040055 4.707744 8.350161 5.855956 4.903120 6.376915 2.974228 0.000000 4.274798 2.793130 4.524177 2.174643 3.522546 5.210979 2.871239 5.855429 4.266630 1.101731 6.402186 5.294788 6.324793 5.658268 3.985405 2.703703 7.450772 6.517449 4.732994 3.721597 7.504473 4.633458 4.876350 6.693513 4.053531 1.787626 0.000000 4.476247 3.372354 4.128836 2.158081 2.826933 5.418460 4.106534 5.227987 3.034580 1.106868 6.773152 5.282144 5.333811 4.411801 5.211896 4.280604 7.795323 6.535064 6.204712 5.447841 7.697257 6.314426 5.253616 6.212856 2.575729 1.776858 1.789160 0.000000 2.760661 3.933319 3.889569 5.105412 5.101139 2.176179 4.210453 4.266072 6.339280 6.515495 1.097181 3.434712 5.682589 6.569083 3.919388 5.349015 2.178598 3.916307 4.875300 6.085253 3.441848 5.890687 2.321399 3.762115 7.278986 7.066467 6.685835 7.170853 0.000000 2.760468 3.059706 2.966125 3.371190 3.322851 2.176885 3.932034 3.668280 4.254500 4.405474 3.432529 1.096455 4.520643 4.767649 3.990854 5.247834 3.919469 2.178111 5.298444 6.300688 3.445392 6.329853 3.819184 3.992880 4.923635 5.384929 4.655953 4.408864 4.339130 0.000000 4.822290 5.798110 3.423127 5.369600 3.913244 5.315127 7.250385 2.182726 3.450250 6.449010 6.049583 5.534418 1.095853 2.178396 8.003529 8.134942 6.875909 6.425401 9.394316 9.507026 7.049754 10.081088 5.140937 2.520351 4.353304 6.665566 7.417013 6.375887 6.256424 5.329885 0.000000 5.418518 5.757507 3.909235 4.786321 3.429580 6.268862 7.206325 3.451450 2.179057 5.323190 7.364332 6.306796 2.176859 1.096142 8.232365 7.810449 8.337558 7.416351 9.577869 9.218493 8.365904 10.027528 5.930507 4.356260 2.513701 5.355047 6.399013 4.982287 7.635779 5.698743 2.498579 0.000000 3.022948 2.775159 4.413973 4.020718 4.849063 2.546667 2.183972 5.511814 6.218795 4.911457 2.919025 2.881795 6.744971 7.040746 1.093163 3.436869 3.519123 3.483345 2.167461 3.915442 3.769755 3.437917 3.405825 5.616021 6.800526 5.739092 4.579721 5.524879 3.374314 3.322798 7.643233 8.101546 0.000000 4.048782 2.722478 4.729825 2.901137 4.191227 5.192201 2.181208 6.064670 5.216950 2.787162 5.993163 5.859856 6.808544 6.448451 3.434629 1.095417 7.210850 7.095461 3.909747 2.170924 7.699093 3.437780 4.074322 6.698877 5.286924 2.739040 2.433513 3.876338 5.881047 5.638768 7.866199 7.312429 4.346447 0.000000 4.740515 5.823618 5.732526 6.982277 6.953817 3.450762 5.956427 5.882454 8.118145 8.333937 2.178292 3.918964 7.217956 8.220501 5.175314 7.222474 1.095956 3.439564 5.890315 7.751343 2.179327 7.171236 4.678635 5.189591 9.070311 9.073537 8.392708 8.819618 2.504889 5.015406 7.615434 9.236194 4.272022 7.942637 0.000000 4.739391 5.268341 5.151906 5.830955 5.775882 3.449357 5.756091 5.468905 6.619394 6.806267 3.915201 2.174824 6.348579 6.869510 5.220915 7.141113 3.438028 1.096070 6.235516 7.913748 2.180849 7.527125 5.576297 5.365589 7.314881 7.830328 6.877593 6.760932 5.012371 2.505769 6.881145 7.715170 4.222094 7.759364 4.347066 0.000000 5.282433 4.715780 6.730244 5.896986 7.007026 4.961525 3.455514 7.890081 8.376185 6.389295 4.953778 5.297558 9.126973 9.336613 2.170981 3.910967 5.281491 5.601709 1.096027 3.435473 5.596679 2.179570 5.377889 7.974284 8.809937 7.077987 5.703558 7.111861 5.110642 5.698626 10.050362 10.385992 2.485322 5.005729 5.666571 6.191757 0.000000 5.943831 4.693001 6.953704 5.201139 6.575364 6.726405 3.461076 8.300028 7.666126 4.939478 7.223464 7.358680 9.185983 8.906016 3.918462 2.173183 8.230038 8.344431 3.436062 1.096090 8.747198 2.180562 5.846236 8.787831 7.701937 4.962469 4.166782 5.911407 7.045517 7.294825 10.234191 9.789136 5.011496 2.493430 8.788664 8.982156 4.346116 0.000000 5.476934 6.337050 6.220933 7.269352 7.222731 3.943997 6.577380 6.372055 8.239382 8.456975 3.444146 3.444840 7.501728 8.353291 5.724969 7.965801 2.181291 2.184096 6.502042 8.541716 1.095785 7.902355 5.904271 5.863936 9.094482 9.390245 8.476197 8.663507 4.348476 4.350955 7.891782 9.280015 4.636701 8.719135 2.514519 2.514880 6.181829 9.636069 0.000000 6.425496 5.442708 7.752047 6.361930 7.700801 6.652952 3.960542 9.052593 8.978359 6.416975 6.828766 7.157887 10.161015 10.125534 3.447379 3.443752 7.470803 7.768931 2.183848 2.183646 7.918391 1.095782 6.364766 9.321367 9.194527 6.795627 5.556473 7.281491 6.746959 7.335640 11.168343 11.112764 4.341472 4.343522 7.864336 8.365435 2.516533 2.517680 8.608389 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H18</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="C"
                                 id="a1"
                                 x3="0.480968"
                                 y3="0.195379"
                                 z3="-0.759214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.383312"
                                 y3="-0.899041"
                                 z3="-0.084018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.899199"
                                 y3="-0.342424"
                                 z3="-0.570953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.429074"
                                 y3="-1.901927"
                                 z3="0.421939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.841179"
                                 y3="-1.579827"
                                 z3="0.131394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.315164"
                                 y3="1.62695"
                                 z3="-0.236486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.865457"
                                 y3="-0.891015"
                                 z3="-0.113219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.128068"
                                 y3="0.20668"
                                 z3="-0.966507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.026561"
                                 y3="-2.288535"
                                 z3="0.432533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.030256"
                                 y3="-3.136898"
                                 z3="1.190704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.089126"
                                 y3="2.670417"
                                 z3="-1.10471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.586247"
                                 y3="1.9368"
                                 z3="1.122056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.319934"
                                 y3="-0.504771"
                                 z3="-0.667363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.266625"
                                 y3="-1.740964"
                                 z3="0.023499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.625684"
                                 y3="0.285785"
                                 z3="0.149978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.580518"
                                 y3="-2.082367"
                                 z3="-0.438544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.226507"
                                 y3="3.995765"
                                 z3="-0.629957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.447872"
                                 y3="3.257004"
                                 z3="1.599932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.0360"
                                 y3="0.265601"
                                 z3="0.102437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.99025"
                                 y3="-2.101616"
                                 z3="-0.486072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.039549"
                                 y3="4.293641"
                                 z3="0.72534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.728249"
                                 y3="-0.926475"
                                 z3="-0.213311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.232286"
                                 y3="0.206687"
                                 z3="-1.841727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.171974"
                                 y3="1.169969"
                                 z3="-1.48752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.993457"
                                 y3="-3.244019"
                                 z3="0.968371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.157889"
                                 y3="-4.054462"
                                 z3="0.582662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.018992"
                                 y3="-3.092772"
                                 z3="1.523784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.672151"
                                 y3="-3.256209"
                                 z3="2.084512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.304401"
                                 y3="2.443181"
                                 z3="-2.156293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.906726"
                                 y3="1.137236"
                                 z3="1.800439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.28989"
                                 y3="-0.094654"
                                 z3="-0.970483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.197531"
                                 y3="-2.275471"
                                 z3="0.245413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.112098"
                                 y3="1.213928"
                                 z3="0.414148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.019425"
                                 y3="-2.988356"
                                 z3="-0.692117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.541846"
                                 y3="4.790709"
                                 z3="-1.315339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.659104"
                                 y3="3.48086"
                                 z3="2.651902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.595347"
                                 y3="1.183313"
                                 z3="0.317404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.511905"
                                 y3="-3.029555"
                                 z3="-0.747258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.067249"
                                 y3="5.318993"
                                 z3="1.096813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.823303"
                                 y3="-0.938353"
                                 z3="-0.251453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                        </bondArray>
                        <formula concise="C22H18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.23539999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H18/c1-16-19-14-8-9-15-20(19)22(18-12-6-3-7-13-18)21(16)17-10-4-2-5-11-17/h2-15,22H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,22,21,19,20,17,18,14,13,15,16,11,12,9,8,4,7,6,5,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/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/rA:40CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s5;s4;s6;s6;s8;s9s13;s7;s7;s11;s12;s15;s16;s17s18;s19s20;s1;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3500224 0.2589000 0.1644638</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= 14196 NPrTT= 72906 LenC2= 12740 LenP2D= 41110.</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= 256 RedAO= T EigKep= 4.11D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 250 250 251 251 251 MxSgAt= 40 MxSgA2= 40.</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">-847.681724051727</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.802260563290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120536511563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.962767859214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160507295923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.956056237426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006711621788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.975223485256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019167247830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976281450440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001057965184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976326855910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045405470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976338514289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011658378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976623112235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000284597946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976630914842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007802607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976627649753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003265089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976631615891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003966138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976631705317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976631707448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976631707623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976631707634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.976631707665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-847.976631708</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">8.433879800139e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.194350276014e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.889545886702e+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=      218734 IEndB=      218734 NGot=   402653184 MDV=   402516883</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402516883 LenY=   402450906</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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 402652524 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= 810000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 8.18D+02 2.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.11D+02 2.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 6.55D-01 5.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 3.20D-04 1.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 6.78D-08 2.35D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 8.24D-12 1.81D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 3.43D-15 3.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 575 with 123 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 242.39 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">317.105 -19.894 260.301 7.244 -9.208 149.762</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">585.222 -62.390 505.815 31.680 -33.028 300.800</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">PT7009.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T22:58:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-9.91808 -9.91781 -9.91482 -9.91137 -9.90889 -9.90711 -9.90649 -9.90618 -9.90580 -9.90499 -9.90470 -9.90384 -9.90341 -9.90247 -9.90245 -9.90217 -9.90207 -9.90125 -9.90117 -9.90083 -9.89837 -9.89158 -0.80574 -0.77527 -0.77301 -0.74198 -0.70668 -0.68542 -0.67425 -0.67134 -0.66988 -0.65563 -0.63109 -0.59751 -0.56146 -0.54652 -0.54238 -0.53619 -0.52035 -0.50976 -0.48646 -0.46222 -0.45005 -0.43473 -0.41678 -0.41475 -0.41349 -0.39863 -0.39217 -0.38946 -0.38354 -0.37766 -0.37221 -0.36835 -0.36554 -0.36155 -0.35304 -0.33570 -0.33011 -0.32575 -0.32221 -0.31467 -0.30427 -0.30247 -0.29883 -0.29320 -0.29122 -0.28357 -0.25464 -0.23169 -0.22753 -0.22308 -0.22149 -0.21133 -0.17961</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.06649 -0.04297 -0.04006 -0.03121 -0.03112 -0.02129 0.01977 0.08878 0.09113 0.09585 0.09880 0.10335 0.10513 0.11687 0.12012 0.12918 0.13127 0.13353 0.13548 0.13859 0.14106 0.14278 0.14357 0.14992 0.15552 0.16203 0.16723 0.17360 0.18006 0.19341 0.19552 0.20763 0.21153 0.21597 0.22222 0.22639 0.23094 0.23519 0.24255 0.24711 0.25081 0.26062 0.26838 0.27091 0.27873 0.28171 0.28613 0.29212 0.29369 0.30264 0.30694 0.30825 0.31824 0.32670 0.32967 0.33667 0.34493 0.35063 0.35340 0.35768 0.35986 0.36467 0.36569 0.36969 0.37369 0.37845 0.38358 0.39187 0.39371 0.39860 0.40490 0.40647 0.41003 0.41150 0.41553 0.41930 0.42642 0.43074 0.43358 0.43852 0.45185 0.45537 0.45624 0.47209 0.47740 0.48576 0.49058 0.50842 0.51152 0.51935 0.52750 0.53489 0.54264 0.55096 0.56675 0.57750 0.58476 0.59048 0.60523 0.60796 0.61089 0.62248 0.62825 0.63708 0.64128 0.65154 0.65610 0.67079 0.67817 0.69384 0.70352 0.70880 0.72505 0.75099 0.76298 0.80340 0.81479 0.83059 0.85594 0.89196 0.90086 0.90679 0.92142 0.92431 0.92800 0.93474 0.94538 0.95395 0.97198 0.97928 0.99511 1.00566 1.01193 1.02704 1.05277 1.07436 1.08595 1.09948 1.10931 1.12549 1.13159 1.14635 1.16398 1.18213 1.19162 1.21593 1.22493 1.24468 1.25823 1.28431 1.29226 1.31585 1.33842 1.38287 1.41610 1.46965 1.48860 1.51968 1.53465 22.28127 22.38153 22.42081 22.51218 22.55236 22.55904 22.56044 22.57896 22.59530 22.61899 22.63107 22.64943 22.67607 22.68365 22.69411 22.69948 22.72244 22.75116 22.77429 22.79269 22.80235 22.83088</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.560675 0.151955 0.276683 0.089579 0.179086 0.518744 0.299692 -0.424513 -0.414609 -0.819575 -0.436239 -0.381219 -0.238470 -0.239931 -0.388669 -0.411790 -0.233638 -0.227097 -0.251957 -0.243293 -0.251263 -0.248983 0.252368 0.248319 0.241964 0.230156 0.261167 0.229023 0.233899 0.247803 0.224152 0.222721 0.258232 0.248297 0.225852 0.225269 0.226110 0.225232 0.227414 0.228204</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">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="22">-0.308307 0.151955 0.276683 0.089579 0.179086 0.518744 0.299692 -0.176194 -0.172645 -0.099229 -0.202340 -0.133416 -0.014317 -0.017210 -0.130437 -0.163493 -0.007785 -0.001828 -0.025847 -0.018062 -0.023849 -0.020779</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">-1.17095423e-01 1.17311164e-02 3.23700197e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.17105268e+02 -1.98937328e+01 2.60300929e+02 7.24370606e+00 -9.20768947e+00 1.49762285e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.8552 -0.0009 -0.0007 -0.0005 3.2665 5.3462 21.6822 41.0522 54.8032</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">21.4167 40.9869 54.8010 58.4940 69.0383 88.0851 144.1135 173.1779 200.1032 219.9774 232.9565 244.7091 261.5256 280.3709 317.4797 374.6441 402.0086 406.1734 428.4827 452.2679 484.7988 523.0674 529.3456 570.5140 587.1885 612.3409 613.8415 621.5860 638.3497 671.3643 702.8814 704.5135 732.8899 748.5798 762.8631 766.5919 774.5353 812.6506 832.6936 850.8568 855.8619 873.7916 885.2970 923.3609 925.5218 944.6591 976.1826 978.5704 982.6822 983.8882 990.6332 991.7651 994.8051 995.5100 1016.8457 1024.4114 1033.3328 1039.5743 1057.5841 1072.2485 1080.0177 1093.8526 1111.0719 1164.2283 1171.0775 1172.0622 1180.4697 1187.8808 1189.0556 1195.2705 1200.8146 1238.6882 1258.7708 1294.2132 1315.5687 1332.2030 1344.8326 1368.5386 1380.1211 1398.4658 1403.8433 1431.1378 1440.9423 1447.1335 1461.2933 1469.9646 1474.2147 1480.1989 1483.5776 1573.4329 1587.4038 1591.6592 1605.5590 1608.1472 1609.7866 1614.7847 2967.1391 2969.7994 3037.6533 3094.2204 3117.0470 3120.5700 3121.5437 3122.4891 3128.8015 3131.4612 3135.0349 3141.2886 3145.1871 3146.2799 3159.1151 3159.5071 3162.7610 3175.1649</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">4.0053 3.8672 4.5633 4.1551 4.3773 4.5709 3.2211 2.1012 1.8271 4.1345 3.9189 3.7219 3.7022 3.3464 4.8355 3.8778 2.8040 2.8474 3.1445 3.9233 3.9489 4.4348 3.8796 5.5887 3.6843 6.1885 5.9109 4.3952 5.1935 5.7960 1.7566 1.7588 2.0214 3.2983 2.2182 1.9199 2.2489 3.2627 3.2128 1.2481 1.2476 1.7586 2.8440 1.4505 1.5097 1.4344 1.3962 1.4169 1.3565 3.2636 5.9992 3.4830 1.3183 1.3669 2.2626 2.3489 1.9167 1.5835 3.2210 2.3235 1.6426 1.9262 1.7420 1.2565 1.0609 1.0531 1.4799 1.1714 1.5042 1.1265 1.4147 2.5517 2.4973 1.9648 1.5168 1.2875 3.1971 5.4582 7.9811 1.2839 5.2165 2.3231 2.1697 2.4370 2.1716 1.1928 1.2066 2.2356 2.2047 5.5859 6.6391 6.2686 7.2345 6.4440 6.1259 6.9744 1.0392 1.0815 1.0961 1.0969 1.0864 1.0849 1.0845 1.0865 1.0894 1.0886 1.0915 1.0946 1.0961 1.0937 1.0985 1.1000 1.1014 1.0959</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0011 0.0038 0.0081 0.0084 0.0123 0.0209 0.0394 0.0371 0.0431 0.1179 0.1253 0.1313 0.1492 0.1550 0.2872 0.3207 0.2670 0.2768 0.3401 0.4728 0.5468 0.7149 0.6405 1.0718 0.7484 1.3672 1.3123 1.0005 1.2469 1.5392 0.5113 0.5143 0.6397 1.0890 0.7606 0.6647 0.7949 1.2695 1.3125 0.5324 0.5384 0.7911 1.3133 0.7286 0.7619 0.7542 0.7839 0.7994 0.7718 1.8614 3.4687 2.0185 0.7687 0.7982 1.3784 1.4523 1.2058 1.0083 2.1226 1.5739 1.1289 1.3579 1.2670 1.0034 0.8572 0.8524 1.2150 0.9739 1.2530 0.9482 1.2019 2.3067 2.3314 1.9390 1.5467 1.3463 3.4067 6.0230 8.9566 1.4794 6.0571 2.8033 2.6543 3.0069 2.7321 1.5186 1.5450 2.8860 2.8591 8.1478 9.8567 9.3567 10.9878 9.8188 9.3531 10.7149 5.3905 5.6199 5.9589 6.1877 6.2191 6.2246 6.2263 6.2416 6.2832 6.2893 6.3206 6.3638 6.3885 6.3788 6.4590 6.4696 6.4915 6.5099</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="114">30.81 58.97 78.85 84.16 99.33 126.73 207.35 249.16 287.90 316.50 335.17 352.08 376.28 403.39 456.78 539.03 578.40 584.39 616.49 650.71 697.52 752.58 761.61 820.84 844.83 881.02 883.18 894.32 918.44 965.94 1011.29 1013.64 1054.46 1077.04 1097.59 1102.95 1114.38 1169.22 1198.06 1224.19 1231.39 1257.19 1273.74 1328.51 1331.62 1359.15 1404.51 1407.94 1413.86 1415.59 1425.30 1426.93 1431.30 1432.32 1463.01 1473.90 1486.73 1495.71 1521.63 1542.72 1553.90 1573.81 1598.58 1675.06 1684.92 1686.33 1698.43 1709.09 1710.78 1719.73 1727.70 1782.19 1811.09 1862.08 1892.81 1916.74 1934.91 1969.02 1985.68 2012.08 2019.81 2059.09 2073.19 2082.10 2102.47 2114.95 2121.06 2129.67 2134.53 2263.82 2283.92 2290.04 2310.04 2313.76 2316.12 2323.31 4269.05 4272.87 4370.50 4451.89 4484.73 4489.80 4491.20 4492.56 4501.64 4505.47 4510.61 4519.61 4525.22 4526.79 4545.26 4545.82 4550.50 4568.35</array>
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                             dictRef="cc:zpe.correction"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.277809</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-847.651869</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-847.634120</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-847.633176</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-847.698822</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">138.165</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.810</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.333</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">213.152</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">65.997</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">61.023</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.498</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.211</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.636</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.507</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.181</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.958</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.702</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.909</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.749</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.401</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.840</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.132</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.811</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.959</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.791</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.856</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.772</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.768</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.743</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.323</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.524</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.061</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.768</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.466</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.955</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.457</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.940</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.790</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.408</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.864</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.811</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.356</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.789</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.841</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.284</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.697</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.878</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.199</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.603</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.185</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.589</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.927</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.095</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.059</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.472</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.006</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.003</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.426</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.395194e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.596811</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">49.728495</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.298426e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.474837</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">14.908863</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.186275e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.270154</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.042734</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.851820</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.776898</scalar>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2976 0.0298 0.0823</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3102</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.8282 -114.2992 -127.1145</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3150 1.8182 -2.1444</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.7476 6.7814 -6.0338 -1.3150 1.8182 -2.1444</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.7820 10.0172 6.8975 -14.0233 -18.9005 -6.0276 7.9303 18.1252 9.8281 -12.9420</array>
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               <property dictRef="cc:virtualorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-847.9766317</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.498E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.077E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3247622</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3425119</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H18)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1162844 -0.0009567 -0.0370647</array>
                  <array dataType="xsd:double"
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                        id="a2"
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                        y3="0.937627"
                        z3="0.058022"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.879338"
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                        z3="0.623072"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.591668"
                        y3="1.872181"
                        z3="-0.398839"/>
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                        x3="1.95756"
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                        z3="-0.059574"/>
                  <atom elementType="C"
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                        z3="0.029826"/>
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                        y3="-0.484205"
                        z3="1.056266"/>
                  <atom elementType="C"
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                        x3="3.211312"
                        y3="2.029324"
                        z3="-0.302463"/>
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                        x3="0.333106"
                        y3="3.147876"
                        z3="-1.161044"/>
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                        y3="-2.657599"
                        z3="1.027678"/>
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                        x3="0.441374"
                        y3="-1.955508"
                        z3="-1.158381"/>
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                        id="a13"
                        x3="4.299213"
                        y3="0.123897"
                        z3="0.815667"/>
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                        id="a14"
                        x3="4.38156"
                        y3="1.369397"
                        z3="0.144658"/>
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                        x3="-2.650639"
                        y3="-0.042387"
                        z3="-0.282762"/>
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                        x3="-2.422709"
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                        z3="0.347769"/>
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                        y3="-3.251752"
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                        z3="0.34115"/>
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                        x3="-4.652324"
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                        z3="-0.822642"/>
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                        x3="0.515854"
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                        id="a27"
                        x3="-0.701837"
                        y3="3.200646"
                        z3="-1.535103"/>
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                        id="a28"
                        x3="1.018174"
                        y3="3.222666"
                        z3="-2.027211"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.620371"
                        y3="-2.426848"
                        z3="2.073922"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.857214"
                        y3="-1.177902"
                        z3="-1.81001"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.216818"
                        y3="-0.373944"
                        z3="1.148906"/>
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                        id="a32"
                        x3="5.363651"
                        y3="1.823105"
                        z3="-0.031905"/>
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                        id="a33"
                        x3="-2.209793"
                        y3="-1.008314"
                        z3="-0.54285"/>
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                        id="a34"
                        x3="-1.79534"
                        y3="3.153958"
                        z3="0.638387"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.027803"
                        y3="-4.732648"
                        z3="1.184115"/>
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                        id="a36"
                        x3="0.440411"
                        y3="-3.478775"
                        z3="-2.710642"/>
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                        id="a37"
                        x3="-4.682789"
                        y3="-0.761103"
                        z3="-0.541555"/>
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                        id="a38"
                        x3="-4.274938"
                        y3="3.413095"
                        z3="0.597943"/>
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                        id="a39"
                        x3="-0.505036"
                        y3="-5.26728"
                        z3="-1.216653"/>
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                        id="a40"
                        x3="-5.742817"
                        y3="1.452152"
                        z3="0.015922"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.23539999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H18/c1-16-19-14-8-9-15-20(19)22(18-12-6-3-7-13-18)21(16)17-10-4-2-5-11-17/h2-15,22H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,22,21,19,20,17,18,14,13,15,16,11,12,9,8,4,7,6,5,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/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/rA:40CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s5;s4;s6;s6;s8;s9s13;s7;s7;s11;s12;s15;s16;s17s18;s19s20;s1;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
