<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227389</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-5.0343"
                        y3="1.2321"
                        z3="-0.3003"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.5622"
                        y3="1.2948"
                        z3="0.1167"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-5.7243"
                        y3="0.0286"
                        z3="0.3291"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.8523"
                        y3="-0.0356"
                        z3="0.0012"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.0395"
                        y3="-1.2739"
                        z3="-0.0814"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.5400"
                        y3="-1.1902"
                        z3="-0.0893"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3690"
                        y3="-0.0262"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6629"
                        y3="-1.0171"
                        z3="-0.6833"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6759"
                        y3="0.9733"
                        z3="0.6858"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.4228"
                        y3="-0.0090"
                        z3="0.0022"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7319"
                        y3="-1.0087"
                        z3="-0.6826"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.7189"
                        y3="0.9821"
                        z3="0.6864"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.8696"
                        y3="-0.0001"
                        z3="0.0024"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5713"
                        y3="-0.6806"
                        z3="0.9976"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5629"
                        y3="0.6888"
                        z3="-0.9928"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.9661"
                        y3="-0.6721"
                        z3="0.9977"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.9578"
                        y3="0.6972"
                        z3="-0.9928"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.6593"
                        y3="0.0168"
                        z3="0.0026"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.5417"
                        y3="2.1559"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.1076"
                        y3="1.1677"
                        z3="-1.3935"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.5084"
                        y3="1.6405"
                        z3="1.1568"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.0687"
                        y3="2.0492"
                        z3="-0.5085"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.7796"
                        y3="0.0004"
                        z3="0.0355"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.7011"
                        y3="0.1270"
                        z3="1.4221"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.3703"
                        y3="-1.5619"
                        z3="-1.0866"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.3558"
                        y3="-2.0725"
                        z3="0.5994"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.0367"
                        y3="-2.1506"
                        z3="-0.1559"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.1610"
                        y3="-1.7981"
                        z3="-1.2513"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.1896"
                        y3="1.7539"
                        z3="1.2397"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.2656"
                        y3="-1.7851"
                        z3="-1.2257"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.2424"
                        y3="1.7670"
                        z3="1.2273"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.0465"
                        y3="-1.2226"
                        z3="1.7808"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.0316"
                        y3="1.2244"
                        z3="-1.7761"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.5125"
                        y3="-1.2018"
                        z3="1.7725"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.4978"
                        y3="1.2335"
                        z3="-1.7676"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.7454"
                        y3="0.0234"
                        z3="0.0026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C18H18"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</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/C18H18/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1,3-4,7-9,11-14H,2,5-6,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,3,16,17,5,1,14,15,6,2,11,12,8,9,13,4,10,7/E:(3,4)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s7;s7;;s8s10;s9s10;s10;s13;s13;s14;s15;s16s17;s1;s1;s2;s2;s3;s3;s5;s5;s6;s8;s9;s11;s12;s14;s15;s16;s17;s18;/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-14671.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=000227389.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3800MB</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">000227389</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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="36">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="36">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="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 19 20 4 21 22 5 23 24 6 7 6 25 26 27 8 9 11 28 12 29 11 12 13 30 31 14 15 16 32 17 33 18 34 18 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.5313 1.5234 1.0959 1.0975 1.5124 1.0974 1.0971 1.5277 1.0957 1.0977 1.3469 1.4833 1.5019 1.0967 1.096 1.0863 1.3959 1.3959 1.3948 1.0866 1.3948 1.0863 1.3949 1.3949 1.4468 1.0875 1.0875 1.395 1.3949 1.3948 1.0875 1.3949 1.0875 1.3948 1.086 1.3949 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">2 2 2 3 3 19 1 1 1 4 4 21 1 1 1 5 5 23 2 2 6 3 3 3 6 6 25 4 4 5 4 4 8 7 7 11 7 7 12 11 11 12 8 8 10 9 9 10 10 10 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">3 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 6 7 7 6 25 26 25 26 26 5 27 27 8 9 9 11 28 28 12 29 29 12 13 13 10 30 30 10 31 31 14 15 15 16 32 32 17 33 33 18 34 34 18 35 35 17 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">110.8098 109.6286 109.7456 110.0585 109.5677 106.9511 113.2305 108.5502 107.783 109.0562 110.5021 107.5455 111.0698 110.2338 109.3302 109.7406 109.5428 106.8262 121.3014 117.6343 121.0627 113.6683 109.57 108.9623 108.1175 109.3906 106.9136 123.8615 121.6958 114.433 120.0941 120.0636 119.8422 120.0861 122.3136 117.58 120.0829 121.9999 117.913 120.0042 119.9853 120.0105 119.991 119.092 120.916 119.9935 119.0865 120.9197 120.0077 119.9976 119.9946 120.0065 120.9439 119.0496 120.0 120.9504 119.0496 119.9971 120.0125 119.9905 119.9961 120.0115 119.9924 120.0058 119.9999 119.9943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">3 3 3 19 19 19 20 20 20 2 2 2 19 19 19 20 20 20 1 1 21 21 22 22 1 1 1 23 23 23 24 24 24 2 2 7 7 2 2 6 6 3 3 25 25 26 26 4 4 9 9 4 4 8 8 7 7 28 28 7 7 29 29 12 12 13 13 11 11 13 13 11 11 12 12 10 10 15 15 10 10 14 14 13 13 32 32 13 13 33 33 14 14 34 34 15 15 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">4 21 22 4 21 22 4 21 22 5 23 24 5 23 24 5 23 24 6 7 6 7 6 7 6 25 26 6 25 26 6 25 26 5 27 5 27 8 9 8 9 4 27 4 27 4 27 11 28 11 28 12 29 12 29 10 30 10 30 10 31 10 31 8 30 8 30 9 31 9 31 14 15 14 15 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">46.532 -74.7204 169.0755 168.207 46.9545 -69.2496 -74.6059 164.1417 47.9375 -58.9 179.2447 62.1 179.6777 57.8224 -59.3222 62.3428 -59.5125 -176.6571 -17.4235 163.011 103.5435 -76.022 -138.4434 41.9911 41.2302 -79.8448 163.4995 163.3726 42.2976 -74.3581 -79.6447 159.2803 42.6246 -0.1664 -178.9677 179.3843 0.5829 -150.4403 29.6053 29.9931 -149.9613 -12.0782 166.8016 109.8064 -71.3138 -134.1105 44.7693 -179.9498 1.7248 0.0047 -178.3207 179.9645 0.7266 0.0099 -179.2279 -0.0143 -179.6483 178.389 -1.245 -0.015 -179.8524 179.2535 -0.5839 0.0093 179.6364 -179.9753 -0.3482 0.0054 179.8397 179.99 -0.1756 -89.9873 90.0004 90.0281 -89.9842 179.9944 -0.0135 0.0066 179.9988 -179.9878 0.0055 0.0 179.9933 -0.0039 179.9953 -179.9962 0.003 -0.0093 179.9982 179.9973 0.0048 -0.0054 -179.9964 179.9954 0.0044 0.012 -179.997 -179.9955 -0.0045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">213</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10440 NPrTT= 53082 LenC2= 8989 LenP2D= 29303.</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= 216 RedAO= T EigKep= 6.64D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 19 out of a maximum of 213</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="102">0.00222 0.00502 0.00624 0.00655 0.01168 0.01321 0.01672 0.01859 0.01937 0.01946 0.02009 0.02131 0.02148 0.02154 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02160 0.02165 0.02186 0.02279 0.03009 0.03123 0.04146 0.04421 0.04979 0.05299 0.05784 0.06020 0.07380 0.07966 0.08073 0.09330 0.09488 0.09642 0.11832 0.12199 0.13038 0.15629 0.15931 0.15991 0.15999 0.16000 0.16009 0.16034 0.16052 0.16119 0.18602 0.19043 0.20878 0.21999 0.22026 0.22060 0.22415 0.23223 0.23595 0.24930 0.25010 0.25126 0.28468 0.28563 0.29251 0.29802 0.31406 0.32287 0.33676 0.33955 0.33974 0.34007 0.34045 0.34143 0.34159 0.34383 0.34460 0.35102 0.35103 0.35109 0.35203 0.35246 0.35274 0.35279 0.35317 0.35609 0.35667 0.39291 0.42068 0.42158 0.43181 0.44090 0.44914 0.46347 0.46463 0.46480 0.46503 0.46574 0.47255 0.50240 0.55649</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.05113598D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00151010 0.00000154 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000110 0.00000050 0.00000050</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="203">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="203">2.92075 2.91708 2.09148 2.09495 2.89191 2.09973 2.09333 2.92127 2.09092 2.09438 2.58708 2.81979 2.86577 2.10203 2.09499 2.07648 2.69404 2.69152 2.65617 2.07039 2.66155 2.06947 2.69018 2.68517 2.81532 2.07148 2.07146 2.68983 2.68973 2.66617 2.07107 2.66638 2.07107 2.67303 2.07108 2.67292 2.07108 2.07046 1.93482 1.91531 1.91025 1.93131 1.90339 1.86741 1.97039 1.90485 1.91554 1.90859 1.91078 1.84976 1.92176 1.93372 1.90520 1.92318 1.90995 1.86913 2.10231 2.05435 2.12632 1.96473 1.91475 1.92560 1.90390 1.90990 1.84075 2.17966 2.08138 2.02191 2.13398 2.11153 2.03766 2.12272 2.08688 2.07348 2.12301 2.08967 2.07049 2.04463 2.11896 2.11958 2.11952 2.07851 2.08496 2.11859 2.07863 2.08553 2.11115 2.11379 2.05825 2.11327 2.08461 2.08482 2.11306 2.08529 2.08437 2.09976 2.08905 2.09431 2.09993 2.08893 2.09427 2.08209 2.10056 2.10054 0.82757 -1.29873 2.96438 2.96615 0.83985 -1.18022 -1.27271 2.88418 0.86411 -1.07135 3.07987 1.02567 3.08258 0.95061 -1.10359 1.03300 -1.09897 3.13002 -0.29757 2.86517 1.82662 -1.29383 -2.43704 0.72569 0.76095 -1.36258 2.90000 2.89914 0.77561 -1.24500 -1.33320 2.82645 0.80585 0.00198 -3.11526 3.12155 0.00431 -2.76132 0.37261 0.40172 -2.74753 -0.24279 2.87520 1.88689 -1.27831 -2.39064 0.72734 -3.12747 0.03039 0.02148 -3.10385 3.12613 -0.00953 -0.02272 3.12481 -0.00645 3.11370 3.11900 -0.04403 0.00897 3.11869 -3.13850 -0.02878 -0.00806 -3.12813 3.14052 0.02044 0.00682 -3.10278 3.14143 0.03183 -2.57808 0.56187 0.57080 -2.57244 3.14157 0.03357 0.00156 -3.10643 -3.13892 0.03578 0.00108 -3.10741 -0.00282 -3.13276 3.10517 -0.02477 -0.00249 -3.13289 3.10602 -0.02438 0.00139 -3.13999 3.13130 -0.01009 0.00123 -3.14057 3.13159 -0.01021</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="203">-0.00003 0.00004 0.00001 0.00000 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00005 -0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00004 0.00002 -0.00004 -0.00006 0.00009 -0.00001 0.00000 -0.00006 -0.00005 0.00005 -0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00007 -0.00008 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="203">-0.00003 0.00003 -0.00001 0.00001 0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00015 -0.00004 -0.00001 0.00003 0.00002 0.00001 0.00005 0.00004 0.00002 0.00002 0.00002 -0.00006 -0.00003 0.00012 0.00002 0.00002 -0.00007 -0.00007 0.00004 0.00002 0.00004 0.00002 0.00004 0.00000 0.00003 0.00000 -0.00001 -0.00009 0.00008 0.00006 -0.00005 0.00000 0.00001 -0.00017 -0.00005 0.00017 0.00002 0.00004 0.00001 0.00005 0.00002 -0.00008 -0.00003 0.00003 0.00002 -0.00007 0.00014 -0.00007 0.00010 0.00006 -0.00008 0.00001 -0.00003 -0.00006 0.00006 -0.00009 0.00003 -0.00002 0.00003 -0.00002 0.00001 -0.00006 0.00004 0.00000 -0.00002 0.00001 0.00007 -0.00006 -0.00001 -0.00004 -0.00004 0.00008 -0.00003 -0.00005 0.00009 0.00000 -0.00005 0.00006 -0.00002 0.00010 -0.00007 -0.00002 0.00010 -0.00007 0.00001 -0.00008 0.00007 0.00002 -0.00008 0.00007 -0.00004 0.00002 0.00002 0.00087 0.00100 0.00093 0.00080 0.00093 0.00085 0.00090 0.00103 0.00095 -0.00006 -0.00006 -0.00004 -0.00006 -0.00007 -0.00005 -0.00004 -0.00005 -0.00003 -0.00097 -0.00095 -0.00114 -0.00112 -0.00109 -0.00108 -0.00070 -0.00082 -0.00073 -0.00067 -0.00078 -0.00070 -0.00065 -0.00076 -0.00067 0.00020 0.00007 0.00018 0.00006 0.00074 0.00085 0.00076 0.00087 0.00067 0.00079 0.00081 0.00093 0.00072 0.00084 0.00032 0.00037 0.00022 0.00026 -0.00016 -0.00007 -0.00006 0.00003 -0.00021 -0.00002 -0.00025 -0.00007 -0.00011 0.00000 -0.00021 -0.00009 0.00003 -0.00016 0.00008 -0.00011 0.00013 0.00001 0.00008 -0.00003 -0.00014 -0.00018 -0.00009 -0.00013 0.00006 -0.00007 0.00010 -0.00003 0.00011 -0.00002 0.00007 -0.00006 -0.00017 -0.00018 -0.00004 -0.00005 -0.00017 -0.00016 -0.00004 -0.00003 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00008 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="203">-0.00012 0.00014 0.00006 -0.00002 0.00014 0.00001 -0.00001 0.00006 0.00001 -0.00004 0.00008 -0.00009 -0.00010 -0.00002 0.00006 -0.00001 0.00001 -0.00004 0.00009 0.00000 0.00011 0.00005 -0.00009 -0.00015 0.00021 -0.00004 -0.00001 -0.00014 -0.00013 0.00011 -0.00002 0.00011 -0.00003 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00004 -0.00007 -0.00025 -0.00003 0.00028 0.00002 0.00006 -0.00010 -0.00009 0.00000 0.00017 -0.00005 0.00023 0.00002 -0.00010 -0.00007 0.00000 -0.00009 -0.00015 -0.00010 0.00027 0.00017 0.00022 -0.00001 -0.00025 -0.00009 -0.00006 0.00016 0.00024 -0.00039 0.00033 -0.00035 0.00002 -0.00002 0.00030 -0.00028 0.00001 0.00010 -0.00011 0.00016 -0.00005 -0.00011 -0.00008 -0.00009 0.00017 -0.00010 -0.00007 0.00017 -0.00016 0.00000 0.00016 -0.00008 0.00014 -0.00006 -0.00008 0.00019 -0.00011 -0.00001 -0.00009 0.00010 0.00000 -0.00009 0.00010 0.00002 -0.00001 -0.00001 0.00019 0.00023 0.00039 0.00014 0.00018 0.00034 -0.00002 0.00001 0.00017 0.00048 0.00041 0.00056 0.00057 0.00049 0.00065 0.00038 0.00031 0.00046 -0.00017 -0.00094 -0.00026 -0.00104 -0.00022 -0.00099 -0.00113 -0.00109 -0.00113 -0.00100 -0.00096 -0.00101 -0.00115 -0.00111 -0.00115 -0.00063 -0.00095 0.00018 -0.00014 -0.00092 -0.00206 -0.00170 -0.00284 0.00127 0.00159 0.00149 0.00180 0.00123 0.00155 -0.00123 -0.00063 -0.00013 0.00047 0.00056 0.00064 -0.00052 -0.00044 0.00059 0.00061 0.00000 0.00002 0.00073 0.00065 0.00066 0.00057 -0.00038 -0.00040 -0.00026 -0.00028 -0.00027 -0.00018 -0.00039 -0.00030 -0.00036 -0.00022 -0.00024 -0.00009 -0.00039 -0.00033 -0.00053 -0.00046 -0.00035 -0.00033 -0.00021 -0.00019 0.00078 0.00048 0.00072 0.00042 0.00069 0.00031 0.00068 0.00031 -0.00029 -0.00034 0.00001 -0.00004 -0.00044 -0.00039 -0.00006 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="203">-0.00016 0.00017 0.00005 -0.00001 0.00016 0.00004 -0.00003 0.00010 -0.00001 -0.00003 0.00010 -0.00025 -0.00014 -0.00004 0.00010 0.00001 0.00002 0.00001 0.00013 0.00002 0.00013 0.00007 -0.00015 -0.00018 0.00033 -0.00001 0.00001 -0.00021 -0.00020 0.00015 0.00000 0.00015 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00001 -0.00019 -0.00008 0.00028 0.00003 -0.00012 -0.00015 0.00008 0.00001 0.00021 -0.00003 0.00028 0.00003 -0.00018 -0.00010 0.00003 -0.00007 -0.00022 0.00003 0.00020 0.00027 0.00028 -0.00009 -0.00024 -0.00012 -0.00012 0.00022 0.00015 -0.00036 0.00031 -0.00032 0.00000 -0.00001 0.00025 -0.00024 0.00001 0.00008 -0.00009 0.00024 -0.00011 -0.00013 -0.00012 -0.00013 0.00025 -0.00013 -0.00012 0.00026 -0.00016 -0.00006 0.00022 -0.00010 0.00024 -0.00014 -0.00011 0.00029 -0.00018 0.00000 -0.00017 0.00017 0.00001 -0.00017 0.00016 -0.00002 0.00002 0.00001 0.00107 0.00123 0.00132 0.00094 0.00111 0.00119 0.00087 0.00104 0.00112 0.00043 0.00035 0.00052 0.00051 0.00042 0.00060 0.00034 0.00026 0.00043 -0.00113 -0.00190 -0.00139 -0.00216 -0.00131 -0.00207 -0.00183 -0.00190 -0.00186 -0.00167 -0.00174 -0.00170 -0.00180 -0.00187 -0.00183 -0.00043 -0.00088 0.00036 -0.00008 -0.00018 -0.00121 -0.00095 -0.00198 0.00193 0.00237 0.00230 0.00273 0.00195 0.00238 -0.00091 -0.00026 0.00008 0.00073 0.00040 0.00057 -0.00058 -0.00041 0.00038 0.00059 -0.00025 -0.00005 0.00062 0.00065 0.00045 0.00048 -0.00036 -0.00056 -0.00019 -0.00039 -0.00014 -0.00016 -0.00031 -0.00033 -0.00051 -0.00040 -0.00033 -0.00022 -0.00033 -0.00039 -0.00043 -0.00050 -0.00024 -0.00036 -0.00014 -0.00025 0.00061 0.00030 0.00069 0.00038 0.00052 0.00015 0.00065 0.00028 -0.00022 -0.00026 0.00009 0.00005 -0.00034 -0.00030 0.00003 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="203">2.92059 2.91725 2.09153 2.09494 2.89207 2.09977 2.09330 2.92137 2.09092 2.09435 2.58718 2.81954 2.86564 2.10200 2.09509 2.07649 2.69406 2.69153 2.65630 2.07041 2.66168 2.06955 2.69003 2.68499 2.81565 2.07146 2.07147 2.68963 2.68953 2.66632 2.07107 2.66654 2.07106 2.67304 2.07109 2.67292 2.07109 2.07044 1.93477 1.91532 1.91006 1.93123 1.90367 1.86745 1.97028 1.90470 1.91562 1.90861 1.91100 1.84972 1.92204 1.93375 1.90502 1.92308 1.90998 1.86906 2.10209 2.05438 2.12652 1.96500 1.91502 1.92551 1.90366 1.90978 1.84062 2.17988 2.08153 2.02155 2.13429 2.11121 2.03766 2.12270 2.08712 2.07324 2.12302 2.08975 2.07040 2.04487 2.11884 2.11945 2.11941 2.07838 2.08521 2.11846 2.07851 2.08578 2.11099 2.11373 2.05846 2.11317 2.08485 2.08468 2.11295 2.08558 2.08419 2.09977 2.08889 2.09447 2.09995 2.08876 2.09443 2.08207 2.10057 2.10054 0.82863 -1.29750 2.96569 2.96709 0.84096 -1.17904 -1.27183 2.88522 0.86523 -1.07092 3.08021 1.02619 3.08308 0.95103 -1.10299 1.03334 -1.09871 3.13045 -0.29870 2.86327 1.82523 -1.29599 -2.43835 0.72362 0.75911 -1.36449 2.89813 2.89747 0.77387 -1.24670 -1.33500 2.82458 0.80402 0.00155 -3.11613 3.12191 0.00423 -2.76150 0.37141 0.40077 -2.74951 -0.24085 2.87757 1.88919 -1.27558 -2.38869 0.72973 -3.12837 0.03013 0.02156 -3.10312 3.12652 -0.00896 -0.02330 3.12440 -0.00607 3.11429 3.11875 -0.04408 0.00958 3.11934 -3.13805 -0.02829 -0.00841 -3.12869 3.14033 0.02006 0.00668 -3.10294 3.14112 0.03149 -2.57859 0.56147 0.57046 -2.57266 3.14124 0.03318 0.00113 -3.10693 -3.13915 0.03542 0.00095 -3.10766 -0.00221 -3.13246 3.10586 -0.02439 -0.00197 -3.13273 3.10666 -0.02410 0.00118 -3.14025 3.13139 -0.01004 0.00089 -3.14087 3.13162 -0.01014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000085 0.000020 0.007406 0.001510</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">-4.772631e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 19 20 4 21 22 5 23 24 6 7 6 25 26 27 8 9 11 28 12 29 11 12 13 30 31 14 15 16 32 17 33 18 34 18 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.5456 1.5437 1.1068 1.1086 1.5303 1.1111 1.1077 1.5459 1.1065 1.1083 1.369 1.4922 1.5165 1.1123 1.1086 1.0988 1.4256 1.4243 1.4056 1.0956 1.4084 1.0951 1.4236 1.4209 1.4898 1.0962 1.0962 1.4234 1.4233 1.4109 1.096 1.411 1.096 1.4145 1.096 1.4144 1.096 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">2 2 2 3 3 19 1 1 1 4 4 21 1 1 1 5 5 23 2 2 6 3 3 3 6 6 25 4 4 5 4 4 8 7 7 11 7 7 12 11 11 12 8 8 10 9 9 10 10 10 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">3 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 6 7 7 6 25 26 25 26 26 5 27 27 8 9 9 11 28 28 12 29 29 12 13 13 10 30 30 10 31 31 14 15 15 16 32 32 17 33 33 18 34 34 18 35 35 17 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">110.8571 109.739 109.4495 110.6558 109.0563 106.9949 112.8952 109.1397 109.7526 109.3543 109.4798 105.9834 110.1087 110.7941 109.1601 110.1899 109.4319 107.0935 120.4536 117.7056 121.8293 112.5709 109.7069 110.3286 109.0854 109.4294 105.4672 124.8852 119.2543 115.847 122.268 120.9816 116.7491 121.6227 119.5693 118.8016 121.6396 119.7293 118.6303 117.1486 121.4073 121.4429 121.4398 119.0896 119.4593 121.3862 119.097 119.4919 120.9599 121.111 117.929 121.0817 119.4394 119.4512 121.0692 119.4784 119.4255 120.3077 119.694 119.995 120.3174 119.6868 119.9927 119.2949 120.3532 120.352</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">3 3 3 19 19 19 20 20 20 2 2 2 19 19 19 20 20 20 1 1 21 21 22 22 1 1 1 23 23 23 24 24 24 2 2 7 7 2 2 6 6 3 3 25 25 26 26 4 4 9 9 4 4 8 8 7 7 28 28 7 7 29 29 12 12 13 13 11 11 13 13 11 11 12 12 10 10 15 15 10 10 14 14 13 13 32 32 13 13 33 33 14 14 34 34 15 15 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">4 21 22 4 21 22 4 21 22 5 23 24 5 23 24 5 23 24 6 7 6 7 6 7 6 25 26 6 25 26 6 25 26 5 27 5 27 8 9 8 9 4 27 4 27 4 27 11 28 11 28 12 29 12 29 10 30 10 30 10 31 10 31 8 30 8 30 9 31 9 31 14 15 14 15 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">47.4161 -74.4118 169.8464 169.9478 48.12 -67.6219 -72.9207 165.2515 49.5096 -61.3838 176.4634 58.7664 176.6187 54.4659 -63.231 59.1865 -62.9663 179.3368 -17.0493 164.1619 104.6576 -74.1312 -139.6322 41.579 43.599 -78.0703 166.1575 166.1085 44.4392 -71.333 -76.3869 161.9438 46.1716 0.1135 -178.4911 178.8514 0.2468 -158.212 21.3493 23.0169 -157.4218 -13.9107 164.7366 108.1109 -73.2419 -136.9735 41.6737 -179.1906 1.7413 1.2306 -177.8375 179.1138 -0.5461 -1.3016 179.0385 -0.3695 178.4021 178.7055 -2.5228 0.5137 178.6877 -179.8228 -1.6488 -0.4616 -179.2289 179.9386 1.1713 0.3908 -177.7761 179.9905 1.8236 -147.7132 32.1927 32.7041 -147.3899 179.9986 1.9235 0.0897 -177.9854 -179.8466 2.0499 0.0622 -178.0413 -0.1617 -179.494 177.9131 -1.4192 -0.1429 -179.5012 177.9616 -1.3968 0.0799 -179.9081 179.4101 -0.5779 0.0706 -179.9414 179.427</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.0343"
                                 y3="1.2321"
                                 z3="-0.3003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.5622"
                                 y3="1.2948"
                                 z3="0.1167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-5.7243"
                                 y3="0.0286"
                                 z3="0.3291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.8523"
                                 y3="-0.0356"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.0395"
                                 y3="-1.2739"
                                 z3="-0.0814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.5400"
                                 y3="-1.1902"
                                 z3="-0.0893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3690"
                                 y3="-0.0262"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6629"
                                 y3="-1.0171"
                                 z3="-0.6833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.6759"
                                 y3="0.9733"
                                 z3="0.6858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.4228"
                                 y3="-0.0090"
                                 z3="0.0022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.7319"
                                 y3="-1.0087"
                                 z3="-0.6826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.7189"
                                 y3="0.9821"
                                 z3="0.6864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.8696"
                                 y3="-0.0001"
                                 z3="0.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.5713"
                                 y3="-0.6806"
                                 z3="0.9976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.5629"
                                 y3="0.6888"
                                 z3="-0.9928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.9661"
                                 y3="-0.6721"
                                 z3="0.9977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.9578"
                                 y3="0.6972"
                                 z3="-0.9928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.6593"
                                 y3="0.0168"
                                 z3="0.0026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.5417"
                                 y3="2.1559"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.1076"
                                 y3="1.1677"
                                 z3="-1.3935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.5084"
                                 y3="1.6405"
                                 z3="1.1568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.0687"
                                 y3="2.0492"
                                 z3="-0.5085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.7796"
                                 y3="0.0004"
                                 z3="0.0355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.7011"
                                 y3="0.1270"
                                 z3="1.4221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.3703"
                                 y3="-1.5619"
                                 z3="-1.0866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.3558"
                                 y3="-2.0725"
                                 z3="0.5994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.0367"
                                 y3="-2.1506"
                                 z3="-0.1559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.1610"
                                 y3="-1.7981"
                                 z3="-1.2513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.1896"
                                 y3="1.7539"
                                 z3="1.2397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.2656"
                                 y3="-1.7851"
                                 z3="-1.2257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.2424"
                                 y3="1.7670"
                                 z3="1.2273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.0465"
                                 y3="-1.2226"
                                 z3="1.7808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.0316"
                                 y3="1.2244"
                                 z3="-1.7761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.5125"
                                 y3="-1.2018"
                                 z3="1.7725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.4978"
                                 y3="1.2335"
                                 z3="-1.7676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.7454"
                                 y3="0.0234"
                                 z3="0.0026">
                              <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 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1,3-4,7-9,11-14H,2,5-6,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,3,16,17,5,1,14,15,6,2,11,12,8,9,13,4,10,7/E:(3,4)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s7;s7;;s8s10;s9s10;s10;s13;s13;s14;s15;s16s17;s1;s1;s2;s2;s3;s3;s5;s5;s6;s8;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.531306 0.000000 1.523370 2.514568 0.000000 2.541474 1.512370 2.891371 0.000000 2.515548 2.969828 1.527733 2.514767 0.000000 2.853943 2.493623 2.536079 1.346931 1.501855 0.000000 3.886961 2.562924 4.367992 1.483330 3.877641 2.465010 0.000000 4.930997 3.793524 5.266518 2.495066 4.425252 2.942873 1.395919 0.000000 4.476050 2.959386 5.148401 2.494649 4.967847 3.672136 1.395878 2.415843 0.000000 6.582247 5.153953 7.154671 4.275183 6.585460 5.102253 2.791853 2.415848 2.415940 0.000000 6.198097 4.938045 6.616800 3.776373 5.808686 4.316721 2.417904 1.394825 2.789757 1.394881 0.000000 5.842550 4.330145 6.523163 3.776067 6.232032 4.843431 2.417831 2.789668 1.394828 1.394949 2.416116 0.000000 8.005097 6.561850 8.600155 5.722010 8.011458 6.519794 4.238681 3.739389 3.739668 1.446827 2.460947 2.461317 0.000000 8.910629 7.454194 9.346552 6.532341 8.698398 7.211909 5.082147 4.568053 4.568513 2.461284 3.315556 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            size="216">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">1.17425 0.81421 0.72234 0.62000 0.86707 0.89902 0.91156 0.09306 0.14601 0.19176 1.17421 0.81415 0.72305 0.64145 0.88485 0.89184 0.92075 0.10860 0.17381 0.19555 1.17425 0.81426 0.72434 0.60914 0.90618 0.86205 0.91070 0.17933 0.04701 0.19209 1.17436 0.81384 0.75228 0.38818 0.90425 0.91771 0.77781 -0.12225 -0.15104 0.22184 1.17422 0.81420 0.72453 0.62847 0.87821 0.89871 0.91928 0.08051 0.12644 0.19970 1.17436 0.81400 0.74329 0.57462 0.90480 0.94274 0.76657 0.08271 0.13868 0.25754 1.17432 0.81379 0.75582 0.43987 0.92155 0.88098 0.82241 -0.08900 -0.08752 0.02921 1.17433 0.81394 0.75095 0.54266 0.93425 0.87723 0.82667 0.08843 0.18535 0.20191 1.17432 0.81395 0.74961 0.55007 0.93455 0.88501 0.82230 0.06432 0.18101 0.21391 1.17427 0.81381 0.75576 0.40424 0.92870 0.88473 0.83094 -0.12732 -0.04965 0.09038 1.17436 0.81393 0.75101 0.54228 0.93323 0.87958 0.81955 0.08540 0.19284 0.22157 1.17435 0.81393 0.75081 0.54206 0.93281 0.88052 0.81940 0.08638 0.19303 0.22082 1.17429 0.81376 0.75674 0.41375 0.93226 0.82546 0.88126 -0.13964 0.09783 -0.04142 1.17436 0.81397 0.75330 0.52861 0.92905 0.82079 0.88202 0.07041 0.22550 0.20475 1.17436 0.81397 0.75329 0.52864 0.92924 0.82056 0.88203 0.07192 0.22450 0.20475 1.17438 0.81411 0.75612 0.50524 0.92973 0.81439 0.88035 0.01641 0.19468 0.14236 1.17438 0.81411 0.75611 0.50534 0.92957 0.81446 0.88027 0.01512 0.19611 0.14234 1.17438 0.81414 0.75495 0.51886 0.94472 0.81260 0.86893 0.14515 0.15630 0.05787 0.51967 0.27158 0.51816 0.27147 0.51741 0.27224 0.51686 0.25301 0.52014 0.26671 0.51839 0.27472 0.51578 0.27141 0.51746 0.26630 0.52341 0.24992 0.52088 0.23803 0.52200 0.23758 0.51961 0.23114 0.51957 0.23166 0.51913 0.22979 0.51914 0.23005 0.52097 0.24786 0.52097 0.24796 0.52079 0.24706</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8275 0.1179 -0.0123</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8359</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.3524 -102.7239 -104.5733</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1791 0.0207 -0.0044</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.8641 -2.5074 -4.3567 -0.1791 0.0207 -0.0044</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">55.0744 -5.4206 0.0980 0.2291 -1.6749 -0.6156 19.9072 0.3872 -0.2405 -18.4543</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8252.5194 -659.2128 -405.9588 22.7639 14.0150 15.7330 10.0587 0.9399 -12.1024 -1598.1328 -1512.6045 -160.0630 -74.5231 -2.8941 0.1900</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="-5.130779"
                                 y3="1.261607"
                                 z3="0.147523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.636919"
                                 y3="1.192899"
                                 z3="0.538057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-5.816555"
                                 y3="-0.10569"
                                 z3="0.355065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.921731"
                                 y3="-0.022975"
                                 z3="-0.055306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.154195"
                                 y3="-1.174434"
                                 z3="-0.54426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.640433"
                                 y3="-1.083523"
                                 z3="-0.53794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.429585"
                                 y3="-0.016162"
                                 z3="-0.06001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.667587"
                                 y3="-0.824666"
                                 z3="-0.953363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.697388"
                                 y3="0.816586"
                                 z3="0.833869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.465803"
                                 y3="-0.00057"
                                 z3="-0.026445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.737866"
                                 y3="-0.820126"
                                 z3="-0.934751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.710895"
                                 y3="0.820443"
                                 z3="0.853952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.955469"
                                 y3="0.002665"
                                 z3="-0.006427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.671041"
                                 y3="0.2168"
                                 z3="1.205253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.707426"
                                 y3="-0.209908"
                                 z3="-1.196085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.081741"
                                 y3="0.220355"
                                 z3="1.227167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.118266"
                                 y3="-0.209849"
                                 z3="-1.175545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.814686"
                                 y3="0.006104"
                                 z3="0.036488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.636765"
                                 y3="2.046353"
                                 z3="0.74173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.220677"
                                 y3="1.553577"
                                 z3="-0.918154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.550724"
                                 y3="1.166614"
                                 z3="1.645526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.122267"
                                 y3="2.118736"
                                 z3="0.213941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.899029"
                                 y3="-0.039549"
                                 z3="0.135635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.717236"
                                 y3="-0.404897"
                                 z3="1.417582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.520764"
                                 y3="-1.065227"
                                 z3="-1.588778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.463943"
                                 y3="-2.190505"
                                 z3="-0.226935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.106384"
                                 y3="-1.957072"
                                 z3="-0.936839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.183746"
                                 y3="-1.456083"
                                 z3="-1.684961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.233896"
                                 y3="1.469524"
                                 z3="1.530372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.282082"
                                 y3="-1.477917"
                                 z3="-1.622317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.23232"
                                 y3="1.493885"
                                 z3="1.544005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.117228"
                                 y3="0.349967"
                                 z3="2.141573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.182807"
                                 y3="-0.345213"
                                 z3="-2.148766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.609601"
                                 y3="0.379227"
                                 z3="2.174411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.67467"
                                 y3="-0.367694"
                                 z3="-2.106483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.9102"
                                 y3="0.007219"
                                 z3="0.052917">
                              <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 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1,3-4,7-9,11-14H,2,5-6,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,3,16,17,5,1,14,15,6,2,11,12,8,9,13,4,10,7/E:(3,4)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s7;s7;;s8s10;s9s10;s10;s13;s13;s14;s15;s16s17;s1;s1;s2;s2;s3;s3;s5;s5;s6;s8;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.545593 0.000000 1.543653 2.543745 0.000000 2.563433 1.530334 2.924937 0.000000 2.532471 3.012939 1.545872 2.559068 0.000000 2.861928 2.517912 2.547376 1.369026 1.516503 0.000000 3.921046 2.586858 4.407472 1.492168 3.930497 2.501104 0.000000 5.048225 3.887394 5.361043 2.555460 4.518778 3.012871 1.425623 0.000000 4.508223 2.978247 5.223574 2.538345 5.072133 3.762152 1.424290 2.426684 0.000000 6.718501 5.270750 7.293102 4.387686 6.743179 5.244813 2.895625 2.467725 2.467241 0.000000 6.320279 5.035889 6.718220 3.847275 5.915606 4.404127 2.471715 1.405584 2.804781 1.423582 0.000000 5.900748 4.375156 6.611672 3.838498 6.350890 4.949394 2.473234 2.805883 1.408431 1.420932 2.427273 0.000000 8.185112 6.721064 8.780138 5.877459 8.212276 6.705836 4.385422 3.835062 3.835613 1.489804 2.540971 2.539119 0.000000 8.926503 7.402985 9.531070 6.716482 9.103906 7.628054 5.260375 4.956608 4.425024 2.535232 3.776023 3.041424 1.423399 0.000000 9.060050 7.675579 9.650033 6.729193 8.937757 7.428821 5.264702 4.424656 4.957498 2.537075 3.042852 3.774052 1.423345 2.439227 0.000000 10.322083 8.799758 10.937994 8.109223 10.481305 8.993999 6.641546 6.237111 5.823101 3.833452 4.962433 4.427605 2.467828 1.410875 2.818868 0.000000 10.438325 9.030913 11.041917 8.119815 10.336943 8.825228 6.645020 5.822668 6.238040 3.834672 4.429258 4.960371 2.467730 2.818633 1.410990 2.441195 0.000000 11.017796 9.539019 11.636140 8.736947 11.047501 9.535015 7.244948 6.609829 6.610582 4.349343 5.234507 5.232597 2.859541 2.450636 2.450804 1.414506 1.414447 0.000000 1.106765 2.183862 2.193883 3.505538 3.501444 3.926707 4.753643 5.984047 5.090999 7.431451 7.187713 6.465929 8.863571 9.497230 9.806108 10.883763 11.155138 11.653142 0.000000 1.108601 2.181497 2.174702 2.918077 2.754317 3.097747 4.192000 5.136916 4.906412 6.922393 6.413967 6.233890 8.371734 9.238964 9.104841 10.607530 10.491409 11.184151 1.780779 0.000000 2.179360 1.111129 2.901386 2.168775 3.584241 3.136669 2.967666 4.362556 2.987111 5.415104 5.384884 4.348312 6.812802 7.297251 7.915194 8.694244 9.219787 9.573227 2.437695 3.083981 0.000000 2.184766 1.107741 3.496738 2.167863 3.943167 3.329907 2.738249 4.006453 2.821337 5.059608 4.985683 4.097354 6.439347 7.123839 7.352242 8.481522 8.675216 9.184978 2.570312 2.450381 1.771876 0.000000 2.195417 3.510305 1.106470 3.981914 2.189673 3.487411 5.472992 6.374418 6.299275 8.366494 7.750948 7.691977 9.855613 10.627144 10.691089 12.033198 12.089813 12.714184 2.512300 2.542714 3.865974 4.350662 0.000000 2.175825 2.766629 1.108300 3.182784 2.181290 2.932186 4.551741 5.594331 5.199194 7.337898 6.882894 6.568105 8.798280 9.411234 9.782307 10.818738 11.143180 11.621599 2.543988 3.088342 2.686146 3.814621 1.781433 0.000000 2.929332 3.629247 2.187860 3.192617 1.112348 2.154122 4.491705 4.900505 5.716240 7.237852 6.297482 6.953866 8.688542 9.692238 9.276059 11.045152 10.681357 11.501376 3.889300 2.719913 4.395782 4.374952 2.434180 3.084289 0.000000 3.488308 3.920542 2.193059 3.345218 1.108620 2.155765 4.586030 5.039667 5.734801 7.270309 6.390726 6.954332 8.703167 9.554800 9.432710 10.915040 10.807682 11.493561 4.349614 3.815116 4.293805 4.924161 2.611042 2.440694 1.767511 0.000000 3.953974 3.518395 3.527273 2.133525 2.227144 1.098824 2.710648 2.688930 4.078216 5.055849 4.008853 5.049072 6.438345 7.432883 7.039019 8.744683 8.411577 9.186234 5.024722 4.098200 4.077187 4.235180 4.383064 3.843058 2.655117 2.473164 0.000000 5.130586 4.239926 5.239102 2.780318 4.140651 2.736744 2.185012 1.095602 3.427255 3.448087 2.158668 3.901065 4.698779 5.892438 5.071046 7.109659 6.444219 7.353871 6.163219 5.093413 4.855231 4.488098 6.163246 5.593148 4.355657 4.580972 2.123020 0.000000 4.140194 2.614523 4.986322 2.755125 5.163657 4.072761 2.185148 3.428258 1.095119 3.445755 3.899638 2.158949 4.697255 5.072812 5.888184 6.445124 7.105789 7.352264 4.509983 4.679398 2.339382 2.391739 6.026304 4.860711 5.876334 5.863210 4.618971 4.347420 0.000000 7.194589 5.999753 7.495578 4.716399 6.532990 5.055944 3.454080 2.162278 3.900756 2.182457 1.096178 3.426459 2.757436 4.071160 2.769804 5.043917 4.064962 5.049600 8.116627 7.209138 6.405338 5.975453 8.490576 7.706024 6.815434 6.925584 4.467448 2.466720 4.995698 0.000000 6.518677 4.981166 7.325221 4.702638 7.229686 5.892474 3.455264 3.901561 2.164902 2.180418 3.426860 1.096168 2.756233 2.773636 4.066589 4.066977 5.039766 5.048185 6.937810 6.907023 4.795302 4.595861 8.393675 7.205393 7.871946 7.845438 6.073553 4.996590 2.466374 4.342774 0.000000 8.534456 6.992874 9.122045 6.436954 8.829152 7.409498 5.065030 5.028241 4.059447 2.747795 4.061311 2.769432 2.181899 1.095964 3.435368 2.170772 3.914182 3.438881 9.026055 8.962770 6.736063 6.765767 10.222569 8.896164 9.514893 9.257446 7.316582 6.033453 4.534231 4.569003 2.284406 0.000000 8.773285 7.489557 9.344253 6.461563 8.530395 7.049572 5.073987 4.060098 5.030089 2.751568 2.770760 4.060224 2.182274 3.435648 1.095963 3.914427 2.170595 3.438829 9.584331 8.702778 7.875450 7.169894 10.341922 9.588179 8.751237 9.047918 6.604603 4.529451 6.027984 2.274407 4.563249 4.346790 0.000000 10.965521 9.425383 11.580251 8.827062 11.210011 9.749852 7.395885 7.115857 6.462696 4.707343 5.902469 5.092702 3.455759 2.173400 3.914792 1.095969 3.436659 2.179907 11.459173 11.324221 9.209302 9.116735 12.680608 11.379143 11.837781 11.618664 9.544975 8.025751 6.959668 6.049096 4.560752 2.492762 5.010390 0.000000 11.157639 9.804832 11.754834 8.844448 10.970674 9.473325 7.401491 6.462410 7.116973 4.709129 5.094083 5.900416 3.455641 3.914557 2.173424 3.436653 1.095968 2.179829 11.911697 11.127084 10.076684 9.431480 12.776255 11.924594 11.229084 11.442204 9.000061 6.957021 8.020622 4.556517 6.043675 5.010142 2.492324 4.346053 0.000000 12.106512 10.624637 12.730842 9.832573 12.136826 10.623309 8.340583 7.689440 7.690277 5.444981 6.305371 6.303521 3.955179 3.444410 3.444549 2.183473 2.183407 1.095638 12.730235 12.267534 10.644789 10.253528 13.809557 12.707647 12.584680 12.570908 10.255243 8.406750 8.405207 6.057042 6.055728 4.343570 4.343395 2.516085 2.515969 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7315830 0.1476987 0.1402230</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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10440 NPrTT= 53082 LenC2= 8926 LenP2D= 28925.</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= 216 RedAO= T EigKep= 5.76D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36.</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">-695.414434780106</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.532741706359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118306926253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.725884884336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193143177977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.726919679807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001034795471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.730365216376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003445536570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.730925578525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000560362149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.730935991373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010412848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.731101897788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000165906416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.731101945136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.731102272995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000327859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.731102394691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.731102407623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.731102408849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.731102408981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.731102408973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-695.731102409</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.930598513967e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.924135526133e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.380709187481e+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">Keep J ints in memory in canonical form, NReq=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   498073600 MDV=   223277653</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223277653 LenY=   223230556</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">-3.25555415e-01 4.63751103e-02 -4.84886301e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">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">-0.000276834 0.001142472 0.000617049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004172242 0.001283759 -0.002045009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003967811 0.000196260 0.000908162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009941957 0.007820193 -0.000949859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000553921 -0.000307746 0.001050208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012738755 -0.008018998 0.000262202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029138190 -0.001203231 0.000516007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009928843 -0.009951143 -0.007396803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006140716 0.010433828 0.005373011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004460152 0.000649945 0.000960796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005667217 -0.009280650 -0.005406193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003981559 0.008305728 0.006050502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006767163 0.000267154 -0.000215529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003208045 -0.007196014 0.010478953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003409704 0.007213589 -0.010493662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006053673 -0.005258022 0.007695085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006013795 0.005309914 -0.007633189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013962106 0.000164285 -0.000140197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003085039 0.006527359 0.001007636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000119563 -0.000918618 -0.006907072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001723223 0.004719841 0.007085320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006817616 0.004173248 -0.000902578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007330623 -0.000478774 -0.000932724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000593351 0.000876072 0.006799914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004476628 -0.004456906 -0.007798267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002503453 -0.007759998 0.002602265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007145201 -0.005367065 -0.000033153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006862298 -0.001688032 -0.001947419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006093778 0.002758633 0.001451704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005359803 -0.002567588 -0.002068067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005327029 0.002619060 0.001956816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005401847 -0.001915232 0.002716284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005397611 0.001832838 -0.002687490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003484980 -0.003333434 0.004894527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003448671 0.003363153 -0.004869272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006901643 0.000044118 0.000000040</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029138190</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005955756</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749163492160</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749324443299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160951139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749323697402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000745897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749291266058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032431344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749290500951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000765106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749291614550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001113599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749291656143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749291662688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749291663154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749291663262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749291663275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-695.749291663</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.919187605186e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.885666983482e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.362051092933e+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">Keep J ints in memory in canonical form, NReq=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   498073600 MDV=   223277653</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223277653 LenY=   223230556</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="216">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-9.914977 -9.912078 -9.911724 -9.905484 -9.904806 -9.904748 -9.903996 -9.902650 -9.902584 -9.901532 -9.901365 -9.900369 -9.900045 -9.895961 -9.894512 -9.894160 -9.890837 -9.890576 -0.786621 -0.770580 -0.751274 -0.708685 -0.676653 -0.674844 -0.670806 -0.664491 -0.636162 -0.569604 -0.563750 -0.547490 -0.533981 -0.522124 -0.513367 -0.475141 -0.458952 -0.446544 -0.422204 -0.412968 -0.405039 -0.390608 -0.386393 -0.383754 -0.377385 -0.374095 -0.365892 -0.362434 -0.347948 -0.341581 -0.332955 -0.328784 -0.320520 -0.312304 -0.305619 -0.296462 -0.288822 -0.282867 -0.272983 -0.264523 -0.253876 -0.224633 -0.222865 -0.217604 -0.181445 -0.066175 -0.038313 -0.031113 -0.024565 0.022697 0.085860 0.088708 0.093863 0.100450 0.109562 0.113917 0.115889 0.121420 0.130196 0.134676 0.135497 0.144302 0.146454 0.157564 0.162615 0.164467 0.173113 0.179235 0.185561 0.195540 0.199131 0.201661 0.202038 0.211736 0.212578 0.217702 0.220631 0.221726 0.229126 0.245755 0.255345 0.264092 0.274239 0.275342 0.282037 0.288057 0.294781 0.300946 0.308825 0.311156 0.320547 0.329719 0.332867 0.336954 0.340802 0.342308 0.352241 0.358944 0.364996 0.366510 0.371094 0.376451 0.379186 0.386035 0.396667 0.398276 0.402727 0.404171 0.406421 0.413088 0.418207 0.432563 0.436833 0.440525 0.451165 0.453777 0.458232 0.469403 0.474108 0.487757 0.499681 0.505574 0.515710 0.525521 0.529668 0.540223 0.545902 0.565729 0.582656 0.601535 0.615450 0.620055 0.626536 0.641058 0.644772 0.657698 0.668496 0.675519 0.688389 0.711984 0.765631 0.788721 0.798265 0.822587 0.853174 0.884403 0.903231 0.927677 0.932798 0.932978 0.949098 0.965885 0.967743 0.990547 0.997753 1.015627 1.019210 1.046789 1.063024 1.065603 1.095059 1.115009 1.117973 1.130878 1.135652 1.163626 1.169337 1.182994 1.190609 1.254891 1.262109 1.280207 1.297743 1.319619 1.333298 1.388253 1.416469 1.439097 1.485427 1.493963 22.288079 22.430628 22.508167 22.554281 22.557456 22.579864 22.587833 22.615830 22.630134 22.646166 22.680634 22.683570 22.701473 22.715726 22.744045 22.763333 22.776698 22.810980</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">15.954355 15.954052 15.954505 15.955045 15.955886 15.955431 15.956308 15.954479 15.954713 15.953985 15.954107 15.954100 15.954044 15.957684 15.956888 15.955260 15.958308 15.958254 1.475864 1.468801 1.408916 1.524897 1.543963 1.556100 1.546120 1.538417 1.661736 1.464813 1.401684 1.443952 1.464666 1.527062 1.393778 0.984758 1.211595 1.027134 1.331136 1.322930 1.056877 1.260442 1.375809 1.239030 0.989028 1.163910 1.196675 1.321284 1.306714 1.028887 1.148158 1.093458 1.392797 1.013805 1.308702 1.501195 1.372179 1.111208 1.382988 1.366853 1.137604 1.129736 1.139171 1.174118 1.253024 1.387893 1.338765 1.401663 1.440255 1.518534 1.106709 1.138472 1.575391 1.172763 1.066874 1.139964 1.268586 1.377922 1.212276 1.259479 1.213702 1.285104 1.164932 1.176199 1.104759 1.244363 1.114943 1.256343 1.380075 1.283374 1.253795 1.362264 1.289910 1.724725 0.989565 1.107848 1.060632 1.058816 1.163176 1.300802 1.469178 1.227463 1.377926 1.185544 1.320274 1.430516 1.621592 1.549305 1.487681 1.596476 1.474198 1.619394 1.470029 1.548822 1.451329 1.364828 1.455453 1.599809 1.714637 1.438988 1.544343 1.650853 1.530788 1.679639 1.967802 1.795755 1.660717 1.915526 1.652953 1.863362 2.209658 1.956881 2.019627 1.839449 1.986073 2.203082 1.457100 2.019008 2.132863 1.952754 1.896522 2.255549 2.336692 2.081811 2.075609 1.889498 1.776166 1.844704 2.010274 2.244009 2.305659 2.686274 2.712698 2.675819 3.372755 2.339138 2.131623 2.129129 1.880084 2.455443 2.334931 1.944973 2.157231 2.294337 2.266224 2.995932 2.801846 2.835202 2.971112 2.981712 3.037086 3.032443 3.034895 3.007935 2.947079 3.109187 3.180853 3.099473 3.030790 2.985734 2.584283 2.621932 2.680372 2.590373 2.669148 2.925271 2.574725 2.691566 2.654455 2.664473 2.681538 3.050040 2.740901 2.677001 2.757083 2.762566 2.783668 2.812376 2.895933 2.915763 57.411155 57.407988 57.412546 57.413575 57.406922 57.408553 57.406985 57.411659 57.401089 57.395812 57.391734 57.387316 57.384070 57.395717 57.399393 57.397139 57.381469 57.378458</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.919187605186D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5179.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jan  7 22:21:05 2018</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">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="36">-0.439289 -0.528259 -0.419344 0.323031 -0.444281 -0.399315 0.338575 -0.395716 -0.389065 0.294147 -0.413745 -0.414108 0.285710 -0.402756 -0.403260 -0.227777 -0.227816 -0.247904 0.208752 0.210369 0.210348 0.230126 0.213156 0.206883 0.212810 0.216233 0.226670 0.241086 0.240424 0.249253 0.248771 0.251086 0.250805 0.231170 0.231078 0.232149</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.90475 -9.90400 -9.90265 -9.90258 -9.90153 -9.90137 -9.90037 -9.90005 -9.89596 -9.89451 -9.89416 -9.89084 -9.89058 -0.78662 -0.77058 -0.75127 -0.70869 -0.67665 -0.67484 -0.67081 -0.66449 -0.63616 -0.56960 -0.56375 -0.54749 -0.53398 -0.52212 -0.51337 -0.47514 -0.45895 -0.44654 -0.42220 -0.41297 -0.40504 -0.39061 -0.38639 -0.38375 -0.37738 -0.37409 -0.36589 -0.36243 -0.34795 -0.34158 -0.33295 -0.32878 -0.32052 -0.31230 -0.30562 -0.29646 -0.28882 -0.28287 -0.27298 -0.26452 -0.25388 -0.22463 -0.22287 -0.21760 -0.18145</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.17429 0.81423 0.72096 0.63833 0.85836 0.88193 0.91528 0.09349 0.12567 0.20559 1.17425 0.81416 0.72069 0.66365 0.87757 0.88961 0.90766 0.10846 0.18647 0.17862 1.17430 0.81428 0.72315 0.62629 0.90126 0.85631 0.89752 0.18224 0.06058 0.17355 1.17440 0.81387 0.75142 0.41316 0.89423 0.88378 0.79800 -0.12409 -0.08388 0.17063 1.17427 0.81422 0.72261 0.64895 0.86747 0.90298 0.90057 0.08452 0.15180 0.17340 1.17440 0.81403 0.74354 0.58892 0.89821 0.90467 0.78542 0.06762 0.15063 0.23985 1.17438 0.81384 0.75401 0.47659 0.91066 0.83364 0.84751 -0.08542 0.01674 -0.07462 1.17437 0.81397 0.74878 0.56508 0.92471 0.83175 0.85849 0.09345 0.20556 0.17773 1.17436 0.81396 0.74760 0.57837 0.92522 0.84170 0.85024 0.06774 0.20898 0.19496 1.17436 0.81388 0.75388 0.45034 0.90578 0.84077 0.85470 -0.11330 -0.02969 -0.01146 1.17437 0.81396 0.74840 0.57227 0.92668 0.83965 0.84822 0.09787 0.19334 0.20031 1.17437 0.81396 0.74790 0.57510 0.92601 0.84227 0.84660 0.10173 0.18903 0.20182 1.17437 0.81385 0.75498 0.45124 0.90788 0.77157 0.91652 -0.12065 0.22729 -0.23307 1.17438 0.81401 0.75106 0.55893 0.92385 0.76410 0.92396 0.07527 0.24734 0.16434 1.17438 0.81401 0.75098 0.55891 0.92290 0.76432 0.92475 0.07244 0.24760 0.16774 1.17442 0.81413 0.75452 0.52699 0.91987 0.75713 0.92682 0.02033 0.24497 0.09831 1.17442 0.81413 0.75455 0.52684 0.92049 0.75714 0.92615 0.02548 0.24483 0.09300 1.17442 0.81417 0.75518 0.53093 0.93721 0.76053 0.90432 0.14792 0.24049 -0.02125 0.51498 0.28038 0.51331 0.28193 0.51167 0.27915 0.51267 0.26049 0.51540 0.27640 0.51358 0.28306 0.50908 0.28027 0.51224 0.27319 0.51827 0.27147 0.51747 0.25836 0.51887 0.24277 0.51697 0.24935 0.51700 0.24898 0.51696 0.24554 0.51696 0.24648 0.51632 0.25953 0.51632 0.25953 0.51599 0.25552</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">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="36">-0.428134 -0.521151 -0.409470 0.308475 -0.440784 -0.367297 0.332667 -0.393898 -0.403136 0.360743 -0.415081 -0.418795 0.336026 -0.397241 -0.398029 -0.237471 -0.237034 -0.243922 0.204640 0.204762 0.209184 0.226842 0.208202 0.203356 0.210646 0.214568 0.210262 0.224165 0.238359 0.233680 0.234024 0.237499 0.236555 0.224151 0.224151 0.228485</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">-4.11137552e-01 3.22186208e-02 1.23686130e-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">-1.0450 0.0819 0.0314</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0487</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.4301 -108.1711 -100.7236</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0105 0.0343 6.4582</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.6781 -8.0628 -0.6154 -0.0105 0.0343 6.4582</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.5231 -5.3898 5.1892 -12.9699 -3.4415 -0.7530 29.7360 -1.2062 -0.2024 2.9702</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8566.1989 -513.3433 -549.5249 23.2645 15.7711 16.9657 -122.5378 -7.9639 -110.8700 -1716.4127 -1551.6768 -176.6716 8.2045 0.1625 0.9596</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">-695.7492917</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.179E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.33E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.4519889,-5.9944897,-0.4574992,-0.0078251,0.0254846,4.8014971</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H18)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4111376 0.0322186 0.0123686</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="-5.13077938"
                        y3="1.2616071"
                        z3="0.14752323">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000022866 0.000017332 0.000006121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000030365 0.000045678 -0.000047795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004986 -0.000021830 0.000018374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000119154 -0.000011086 0.000041195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000018274 0.000007105 0.000000559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000056010 0.000012935 -0.000008000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000024109 -0.000060540 -0.000000387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000058964 -0.000003490 0.000041907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000076951 0.000012045 -0.000044657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000194430 0.000006165 0.000015636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000105990 0.000011067 -0.000002286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000118194 -0.000012549 -0.000022917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000198117 -0.000007313 -0.000003880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000121908 0.000009774 -0.000031359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000121367 -0.000000451 0.000027336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000069982 -0.000016456 -0.000018678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000069185 0.000022098 0.000020274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000020236 -0.000000587 -0.000000606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002259 0.000012663 0.000004408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000025934 0.000007708 0.000000930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014817 0.000003780 0.000004020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009663 0.000007087 0.000011752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000621 -0.000004084 -0.000003649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000011991 0.000012582 -0.000006406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000022504 -0.000040232 0.000001838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003319 -0.000022123 0.000026439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000032182 -0.000007732 -0.000028929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000027856 -0.000014942 -0.000009004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001559 0.000027108 0.000003152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000017059 0.000005051 -0.000003558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000014636 -0.000003134 0.000009088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000013129 0.000027301 -0.000002863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000020085 -0.000022189 0.000002742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000009943 0.000002813 0.000008584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000010013 -0.000002878 -0.000008740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001764 0.000001327 -0.000000639</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.6369185"
                        y3="1.19289927"
                        z3="0.53805683"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-5.81655501"
                        y3="-0.10569045"
                        z3="0.35506535"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.92173054"
                        y3="-0.02297469"
                        z3="-0.05530615"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.15419469"
                        y3="-1.17443434"
                        z3="-0.54425952"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.64043255"
                        y3="-1.08352337"
                        z3="-0.53794038"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.42958537"
                        y3="-0.01616212"
                        z3="-0.06001008"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66758699"
                        y3="-0.82466626"
                        z3="-0.95336282"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6973876"
                        y3="0.81658635"
                        z3="0.83386869"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.46580333"
                        y3="-0.00056989"
                        z3="-0.02644513"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.73786618"
                        y3="-0.8201262"
                        z3="-0.93475134"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.7108947"
                        y3="0.8204426"
                        z3="0.8539517"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9554691"
                        y3="0.00266473"
                        z3="-0.00642665"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.67104065"
                        y3="0.2168002"
                        z3="1.20525291"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.7074258"
                        y3="-0.20990788"
                        z3="-1.19608471"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.08174078"
                        y3="0.22035521"
                        z3="1.22716686"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.11826603"
                        y3="-0.20984927"
                        z3="-1.17554516"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.81468569"
                        y3="0.00610405"
                        z3="0.03648833"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.6367654"
                        y3="2.04635272"
                        z3="0.74173003"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.22067652"
                        y3="1.55357733"
                        z3="-0.91815408"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.55072372"
                        y3="1.16661425"
                        z3="1.64552565"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.12226715"
                        y3="2.1187356"
                        z3="0.21394084"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.89902948"
                        y3="-0.03954939"
                        z3="0.13563467"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.71723615"
                        y3="-0.40489655"
                        z3="1.41758191"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.520764"
                        y3="-1.06522727"
                        z3="-1.58877804"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.46394263"
                        y3="-2.19050453"
                        z3="-0.22693461"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.10638353"
                        y3="-1.95707158"
                        z3="-0.93683879"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.18374576"
                        y3="-1.45608301"
                        z3="-1.68496136"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.23389578"
                        y3="1.46952362"
                        z3="1.53037223"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.28208152"
                        y3="-1.47791711"
                        z3="-1.6223174"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.23232038"
                        y3="1.49388526"
                        z3="1.54400507"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.11722754"
                        y3="0.34996666"
                        z3="2.14157264"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.18280693"
                        y3="-0.34521256"
                        z3="-2.1487664"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.60960122"
                        y3="0.37922716"
                        z3="2.174411"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.67467048"
                        y3="-0.36769447"
                        z3="-2.10648257"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.91020042"
                        y3="0.0072188"
                        z3="0.05291724"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H18/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1,3-4,7-9,11-14H,2,5-6,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,3,16,17,5,1,14,15,6,2,11,12,8,9,13,4,10,7/E:(3,4)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s7;s7;;s8s10;s9s10;s10;s13;s13;s14;s15;s16s17;s1;s1;s2;s2;s3;s3;s5;s5;s6;s8;s9;s11;s12;s14;s15;s16;s17;s18;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227389</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H18)]</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>
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                        id="a1"
                        x3="-5.13078"
                        y3="1.26161"
                        z3="0.14752"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.63692"
                        y3="1.1929"
                        z3="0.53806"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-5.81656"
                        y3="-0.10569"
                        z3="0.35507"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.92173"
                        y3="-0.02298"
                        z3="-0.05531"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.15419"
                        y3="-1.17443"
                        z3="-0.54426"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.64043"
                        y3="-1.08352"
                        z3="-0.53794"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.42959"
                        y3="-0.01616"
                        z3="-0.06001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66759"
                        y3="-0.82467"
                        z3="-0.95336"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.69739"
                        y3="0.81659"
                        z3="0.83387"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.4658"
                        y3="-0.00057"
                        z3="-0.02645"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.73787"
                        y3="-0.82013"
                        z3="-0.93475"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.7109"
                        y3="0.82044"
                        z3="0.85395"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.95547"
                        y3="0.00267"
                        z3="-0.00643"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.67104"
                        y3="0.2168"
                        z3="1.20525"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.70743"
                        y3="-0.20991"
                        z3="-1.19609"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.08174"
                        y3="0.22036"
                        z3="1.22717"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.11827"
                        y3="-0.20985"
                        z3="-1.17555"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.81469"
                        y3="0.0061"
                        z3="0.03649"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.63677"
                        y3="2.04635"
                        z3="0.74173"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.22068"
                        y3="1.55358"
                        z3="-0.91815"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.55072"
                        y3="1.16661"
                        z3="1.64553"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.12227"
                        y3="2.11874"
                        z3="0.21394"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.89903"
                        y3="-0.03955"
                        z3="0.13564"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.71724"
                        y3="-0.4049"
                        z3="1.41758"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.52076"
                        y3="-1.06523"
                        z3="-1.58878"/>
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                        id="a26"
                        x3="-5.46394"
                        y3="-2.1905"
                        z3="-0.22694"/>
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                        id="a27"
                        x3="-3.10638"
                        y3="-1.95707"
                        z3="-0.93684"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.18375"
                        y3="-1.45608"
                        z3="-1.68496"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.2339"
                        y3="1.46952"
                        z3="1.53037"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.28208"
                        y3="-1.47792"
                        z3="-1.62232"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.23232"
                        y3="1.49389"
                        z3="1.54401"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.11723"
                        y3="0.34997"
                        z3="2.14157"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.18281"
                        y3="-0.34521"
                        z3="-2.14877"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.6096"
                        y3="0.37923"
                        z3="2.17441"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.67467"
                        y3="-0.36769"
                        z3="-2.10648"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.9102"
                        y3="0.00722"
                        z3="0.05292"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C18H18"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</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/C18H18/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1,3-4,7-9,11-14H,2,5-6,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,3,16,17,5,1,14,15,6,2,11,12,8,9,13,4,10,7/E:(3,4)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s7;s7;;s8s10;s9s10;s10;s13;s13;s14;s15;s16s17;s1;s1;s2;s2;s3;s3;s5;s5;s6;s8;s9;s11;s12;s14;s15;s16;s17;s18;/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-21486.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=000227389-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000227389</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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="36">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="36">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="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000213 0.000051 0.068663 0.017681</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">-4.775074e-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">1135.9478379345</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="-5.130779"
                                 y3="1.261607"
                                 z3="0.147523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.636919"
                                 y3="1.192899"
                                 z3="0.538057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-5.816555"
                                 y3="-0.10569"
                                 z3="0.355065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.921731"
                                 y3="-0.022975"
                                 z3="-0.055306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.154195"
                                 y3="-1.174434"
                                 z3="-0.54426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.640433"
                                 y3="-1.083523"
                                 z3="-0.53794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.429585"
                                 y3="-0.016162"
                                 z3="-0.06001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.667587"
                                 y3="-0.824666"
                                 z3="-0.953363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.697388"
                                 y3="0.816586"
                                 z3="0.833869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.465803"
                                 y3="-0.00057"
                                 z3="-0.026445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.737866"
                                 y3="-0.820126"
                                 z3="-0.934751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.710895"
                                 y3="0.820443"
                                 z3="0.853952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.955469"
                                 y3="0.002665"
                                 z3="-0.006427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.671041"
                                 y3="0.2168"
                                 z3="1.205253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.707426"
                                 y3="-0.209908"
                                 z3="-1.196085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.081741"
                                 y3="0.220355"
                                 z3="1.227167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.118266"
                                 y3="-0.209849"
                                 z3="-1.175545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.814686"
                                 y3="0.006104"
                                 z3="0.036488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.636765"
                                 y3="2.046353"
                                 z3="0.74173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.220677"
                                 y3="1.553577"
                                 z3="-0.918154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.550724"
                                 y3="1.166614"
                                 z3="1.645526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.122267"
                                 y3="2.118736"
                                 z3="0.213941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.899029"
                                 y3="-0.039549"
                                 z3="0.135635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.717236"
                                 y3="-0.404897"
                                 z3="1.417582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.520764"
                                 y3="-1.065227"
                                 z3="-1.588778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.463943"
                                 y3="-2.190505"
                                 z3="-0.226935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.106384"
                                 y3="-1.957072"
                                 z3="-0.936839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.183746"
                                 y3="-1.456083"
                                 z3="-1.684961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.233896"
                                 y3="1.469524"
                                 z3="1.530372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.282082"
                                 y3="-1.477917"
                                 z3="-1.622317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.23232"
                                 y3="1.493885"
                                 z3="1.544005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.117228"
                                 y3="0.349967"
                                 z3="2.141573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.182807"
                                 y3="-0.345213"
                                 z3="-2.148766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.609601"
                                 y3="0.379227"
                                 z3="2.174411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.67467"
                                 y3="-0.367694"
                                 z3="-2.106483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.9102"
                                 y3="0.007219"
                                 z3="0.052917">
                              <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 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1,3-4,7-9,11-14H,2,5-6,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,3,16,17,5,1,14,15,6,2,11,12,8,9,13,4,10,7/E:(3,4)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s7;s7;;s8s10;s9s10;s10;s13;s13;s14;s15;s16s17;s1;s1;s2;s2;s3;s3;s5;s5;s6;s8;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.545592 0.000000 1.543653 2.543744 0.000000 2.563432 1.530334 2.924936 0.000000 2.532471 3.012939 1.545872 2.559068 0.000000 2.861927 2.517912 2.547376 1.369025 1.516503 0.000000 3.921046 2.586858 4.407472 1.492169 3.930498 2.501105 0.000000 5.048224 3.887394 5.361043 2.555461 4.518778 3.012872 1.425622 0.000000 4.508223 2.978248 5.223573 2.538345 5.072133 3.762152 1.424290 2.426684 0.000000 6.718501 5.270750 7.293102 4.387686 6.743179 5.244813 2.895625 2.467724 2.467241 0.000000 6.320279 5.035889 6.718220 3.847275 5.915606 4.404128 2.471715 1.405584 2.804781 1.423581 0.000000 5.900748 4.375157 6.611673 3.838499 6.350891 4.949394 2.473235 2.805884 1.408431 1.420932 2.427273 0.000000 8.185111 6.721064 8.780138 5.877459 8.212276 6.705836 4.385422 3.835062 3.835613 1.489804 2.540971 2.539119 0.000000 8.926503 7.402986 9.531070 6.716483 9.103907 7.628054 5.260375 4.956608 4.425024 2.535233 3.776023 3.041424 1.423399 0.000000 9.060050 7.675579 9.650033 6.729193 8.937758 7.428822 5.264702 4.424656 4.957498 2.537076 3.042852 3.774053 1.423346 2.439227 0.000000 10.322083 8.799758 10.937994 8.109224 10.481306 8.993999 6.641546 6.237111 5.823101 3.833453 4.962433 4.427605 2.467828 1.410875 2.818868 0.000000 10.438324 9.030913 11.041917 8.119816 10.336943 8.825228 6.645020 5.822668 6.238040 3.834673 4.429258 4.960371 2.467730 2.818632 1.410990 2.441195 0.000000 11.017796 9.539019 11.636140 8.736948 11.047501 9.535016 7.244948 6.609830 6.610583 4.349343 5.234507 5.232598 2.859541 2.450636 2.450804 1.414506 1.414447 0.000000 1.106766 2.183861 2.193883 3.505538 3.501444 3.926706 4.753643 5.984047 5.090998 7.431451 7.187712 6.465929 8.863571 9.497230 9.806108 10.883763 11.155137 11.653142 0.000000 1.108601 2.181497 2.174701 2.918077 2.754317 3.097746 4.192001 5.136916 4.906413 6.922394 6.413967 6.233891 8.371734 9.238965 9.104842 10.607530 10.491409 11.184152 1.780779 0.000000 2.179360 1.111129 2.901385 2.168775 3.584242 3.136668 2.967666 4.362556 2.987111 5.415104 5.384883 4.348312 6.812802 7.297251 7.915195 8.694244 9.219787 9.573228 2.437695 3.083981 0.000000 2.184766 1.107742 3.496738 2.167864 3.943167 3.329907 2.738250 4.006453 2.821337 5.059608 4.985682 4.097354 6.439347 7.123840 7.352242 8.481523 8.675215 9.184979 2.570311 2.450381 1.771877 0.000000 2.195417 3.510304 1.106469 3.981913 2.189673 3.487411 5.472992 6.374417 6.299274 8.366493 7.750948 7.691977 9.855612 10.627143 10.691089 12.033197 12.089813 12.714184 2.512299 2.542713 3.865973 4.350662 0.000000 2.175826 2.766629 1.108301 3.182784 2.181290 2.932185 4.551741 5.594331 5.199194 7.337898 6.882894 6.568105 8.798279 9.411235 9.782307 10.818738 11.143180 11.621599 2.543989 3.088342 2.686146 3.814622 1.781433 0.000000 2.929332 3.629247 2.187859 3.192616 1.112347 2.154122 4.491705 4.900505 5.716240 7.237852 6.297482 6.953866 8.688542 9.692238 9.276059 11.045152 10.681357 11.501377 3.889300 2.719912 4.395781 4.374952 2.434180 3.084289 0.000000 3.488308 3.920542 2.193060 3.345218 1.108620 2.155765 4.586031 5.039667 5.734801 7.270309 6.390726 6.954333 8.703167 9.554800 9.432710 10.915041 10.807683 11.493561 4.349614 3.815116 4.293805 4.924162 2.611042 2.440694 1.767511 0.000000 3.953974 3.518395 3.527273 2.133525 2.227144 1.098825 2.710649 2.688930 4.078216 5.055849 4.008854 5.049073 6.438346 7.432884 7.039020 8.744684 8.411578 9.186235 5.024722 4.098200 4.077188 4.235181 4.383064 3.843058 2.655116 2.473164 0.000000 5.130585 4.239926 5.239102 2.780318 4.140651 2.736744 2.185011 1.095602 3.427254 3.448087 2.158668 3.901066 4.698779 5.892438 5.071047 7.109660 6.444219 7.353872 6.163219 5.093413 4.855231 4.488098 6.163246 5.593147 4.355657 4.580972 2.123020 0.000000 4.140193 2.614523 4.986322 2.755125 5.163657 4.072761 2.185148 3.428258 1.095119 3.445755 3.899638 2.158949 4.697255 5.072813 5.888185 6.445124 7.105789 7.352265 4.509983 4.679398 2.339382 2.391738 6.026303 4.860711 5.876334 5.863211 4.618972 4.347420 0.000000 7.194589 5.999754 7.495578 4.716399 6.532991 5.055944 3.454080 2.162278 3.900756 2.182456 1.096178 3.426459 2.757435 4.071160 2.769804 5.043917 4.064961 5.049599 8.116627 7.209138 6.405338 5.975454 8.490576 7.706024 6.815435 6.925585 4.467449 2.466720 4.995698 0.000000 6.518677 4.981166 7.325221 4.702638 7.229685 5.892474 3.455263 3.901560 2.164902 2.180418 3.426859 1.096167 2.756233 2.773636 4.066590 4.066978 5.039766 5.048186 6.937809 6.907023 4.795302 4.595861 8.393674 7.205393 7.871946 7.845438 6.073553 4.996590 2.466374 4.342773 0.000000 8.534456 6.992875 9.122045 6.436955 8.829153 7.409498 5.065030 5.028242 4.059448 2.747796 4.061311 2.769432 2.181900 1.095964 3.435368 2.170772 3.914182 3.438881 9.026056 8.962771 6.736064 6.765767 10.222569 8.896164 9.514894 9.257447 7.316584 6.033453 4.534231 4.569003 2.284407 0.000000 8.773285 7.489557 9.344253 6.461563 8.530396 7.049572 5.073986 4.060098 5.030090 2.751568 2.770760 4.060224 2.182274 3.435648 1.095962 3.914427 2.170595 3.438829 9.584331 8.702778 7.875450 7.169895 10.341921 9.588178 8.751237 9.047918 6.604603 4.529452 6.027984 2.274406 4.563249 4.346790 0.000000 10.965520 9.425383 11.580251 8.827062 11.210011 9.749852 7.395885 7.115857 6.462696 4.707343 5.902469 5.092701 3.455759 2.173399 3.914792 1.095969 3.436659 2.179907 11.459172 11.324221 9.209302 9.116735 12.680607 11.379142 11.837781 11.618664 9.544976 8.025751 6.959668 6.049095 4.560752 2.492761 5.010389 0.000000 11.157638 9.804832 11.754834 8.844448 10.970674 9.473325 7.401491 6.462409 7.116974 4.709129 5.094083 5.900416 3.455641 3.914557 2.173424 3.436654 1.095968 2.179829 11.911696 11.127084 10.076684 9.431479 12.776254 11.924594 11.229083 11.442204 9.000061 6.957021 8.020621 4.556516 6.043675 5.010142 2.492323 4.346053 0.000000 12.106511 10.624637 12.730842 9.832573 12.136826 10.623309 8.340582 7.689440 7.690277 5.444981 6.305370 6.303521 3.955179 3.444409 3.444548 2.183473 2.183407 1.095638 12.730234 12.267534 10.644789 10.253528 13.809556 12.707647 12.584680 12.570908 10.255243 8.406749 8.405207 6.057041 6.055728 4.343570 4.343394 2.516085 2.515969 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H18</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="-4.985453"
                                 y3="-0.931888"
                                 z3="0.829855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.491127"
                                 y3="-1.183711"
                                 z3="0.525829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-5.668055"
                                 y3="-0.194495"
                                 z3="-0.341968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.773756"
                                 y3="0.059591"
                                 z3="-0.00474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.004084"
                                 y3="1.184185"
                                 z3="-0.561294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.490521"
                                 y3="1.11873"
                                 z3="-0.49331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.281633"
                                 y3="0.057476"
                                 z3="0.006767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.51859"
                                 y3="1.261421"
                                 z3="-0.019321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.550537"
                                 y3="-1.16394"
                                 z3="0.054136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.613741"
                                 y3="0.019515"
                                 z3="0.002978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.886864"
                                 y3="1.24322"
                                 z3="-0.024968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.85775"
                                 y3="-1.182811"
                                 z3="0.047017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.103412"
                                 y3="0.001034"
                                 z3="-0.004391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.8195"
                                 y3="-1.056427"
                                 z3="-0.632928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.854863"
                                 y3="1.039609"
                                 z3="0.614152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.230207"
                                 y3="-1.076488"
                                 z3="-0.641468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.265715"
                                 y3="1.022874"
                                 z3="0.603866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.962648"
                                 y3="-0.036027"
                                 z3="-0.023568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.492676"
                                 y3="-1.894146"
                                 z3="1.034096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.076862"
                                 y3="-0.31629"
                                 z3="1.747286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.403971"
                                 y3="-2.004624"
                                 z3="-0.217887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.978774"
                                 y3="-1.544144"
                                 z3="1.439434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.750851"
                                 y3="-0.070806"
                                 z3="-0.150841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.567212"
                                 y3="-0.802979"
                                 z3="-1.262788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.371744"
                                 y3="1.903481"
                                 z3="0.203399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.311341"
                                 y3="1.60858"
                                 z3="-1.53829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.95488"
                                 y3="1.991231"
                                 z3="-0.892371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.033958"
                                 y3="2.22824"
                                 z3="-0.019961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.087909"
                                 y3="-2.117411"
                                 z3="0.091694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.431962"
                                 y3="2.193094"
                                 z3="-0.072024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.378258"
                                 y3="-2.14567"
                                 z3="0.106629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.266161"
                                 y3="-1.85155"
                                 z3="-1.145502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.329765"
                                 y3="1.849392"
                                 z3="1.133437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.758489"
                                 y3="-1.897567"
                                 z3="-1.139357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.821705"
                                 y3="1.830055"
                                 z3="1.094253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.05817"
                                 y3="-0.050084"
                                 z3="-0.03106">
                              <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 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1,3-4,7-9,11-14H,2,5-6,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,3,16,17,5,1,14,15,6,2,11,12,8,9,13,4,10,7/E:(3,4)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s7;s7;;s8s10;s9s10;s10;s13;s13;s14;s15;s16s17;s1;s1;s2;s2;s3;s3;s5;s5;s6;s8;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7315832 0.1476987 0.1402230</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= 10440 NPrTT= 53082 LenC2= 8926 LenP2D= 28925.</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= 216 RedAO= T EigKep= 5.76D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36.</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">-695.463270651393</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.567233846031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103963194638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.740567152601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173333306570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.738888852835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001678299767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.747753758838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008864906003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749106294242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001352535404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749115568446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009274205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749122800292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007231846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749258649026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135848734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749258675834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749258941634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749259075843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749259099571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749259100193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749259100273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.749259100276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-695.749259100</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">6.919189125578e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.885667049377e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.362051039785e+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">Keep J ints in memory in canonical form, NReq=279905356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161542 IEndB=      161542 NGot=   939524096 MDV=   664727789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727789 LenY=   664680692</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523516 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="9">Keep J ints in memory in canonical form, NReq=279754458.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 8.48D+02 2.41D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 1.25D+02 3.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 4.18D-01 6.09D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 2.23D-04 1.58D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 5.25D-08 2.65D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 7.53D-12 2.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 1.83D-15 3.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 503 with 111 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 212.87 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">358.220 -12.720 173.037 5.492 8.390 107.368</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">587.108 -43.323 373.953 16.990 26.895 184.349</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">PT2303.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jan  7 22:30:52 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-9.91497 -9.91208 -9.91173 -9.90549 -9.90481 -9.90475 -9.90400 -9.90265 -9.90258 -9.90153 -9.90137 -9.90037 -9.90005 -9.89595 -9.89451 -9.89416 -9.89084 -9.89057 -0.78662 -0.77058 -0.75127 -0.70868 -0.67666 -0.67484 -0.67081 -0.66449 -0.63616 -0.56960 -0.56375 -0.54749 -0.53398 -0.52213 -0.51336 -0.47513 -0.45895 -0.44654 -0.42220 -0.41297 -0.40504 -0.39061 -0.38639 -0.38375 -0.37738 -0.37410 -0.36590 -0.36243 -0.34795 -0.34158 -0.33296 -0.32879 -0.32052 -0.31231 -0.30562 -0.29646 -0.28882 -0.28287 -0.27298 -0.26452 -0.25388 -0.22463 -0.22287 -0.21760 -0.18145</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.06618 -0.03832 -0.03111 -0.02456 0.02269 0.08586 0.08871 0.09386 0.10046 0.10956 0.11392 0.11589 0.12142 0.13020 0.13468 0.13550 0.14430 0.14646 0.15756 0.16261 0.16447 0.17311 0.17923 0.18556 0.19554 0.19913 0.20166 0.20203 0.21174 0.21258 0.21771 0.22063 0.22172 0.22912 0.24577 0.25535 0.26408 0.27423 0.27534 0.28205 0.28806 0.29477 0.30097 0.30883 0.31116 0.32055 0.32973 0.33288 0.33694 0.34079 0.34232 0.35221 0.35896 0.36498 0.36650 0.37109 0.37645 0.37918 0.38604 0.39666 0.39826 0.40274 0.40418 0.40643 0.41306 0.41821 0.43255 0.43682 0.44052 0.45117 0.45379 0.45820 0.46941 0.47411 0.48777 0.49968 0.50557 0.51572 0.52551 0.52967 0.54021 0.54592 0.56570 0.58266 0.60153 0.61543 0.62005 0.62652 0.64106 0.64476 0.65762 0.66849 0.67550 0.68839 0.71195 0.76561 0.78869 0.79826 0.82257 0.85319 0.88442 0.90324 0.92767 0.93280 0.93298 0.94911 0.96589 0.96775 0.99055 0.99776 1.01562 1.01919 1.04671 1.06299 1.06559 1.09506 1.11501 1.11797 1.13090 1.13565 1.16363 1.16935 1.18300 1.19061 1.25491 1.26211 1.28027 1.29773 1.31961 1.33330 1.38826 1.41647 1.43910 1.48540 1.49396 22.28808 22.43063 22.50817 22.55428 22.55745 22.57986 22.58783 22.61583 22.63013 22.64617 22.68063 22.68357 22.70147 22.71573 22.74404 22.76333 22.77670 22.81098</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">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="36">-0.428243 -0.521031 -0.409422 0.308295 -0.440725 -0.367258 0.332565 -0.393761 -0.403024 0.360941 -0.415218 -0.418867 0.336178 -0.397350 -0.398117 -0.237464 -0.237059 -0.243932 0.204648 0.204792 0.209167 0.226843 0.208196 0.203330 0.210617 0.214555 0.210235 0.224120 0.238349 0.233711 0.234049 0.237515 0.236563 0.224153 0.224163 0.228484</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">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="18">-0.018803 -0.085022 0.002104 0.308295 -0.015553 -0.157022 0.332565 -0.169640 -0.164674 0.360941 -0.181507 -0.184818 0.336178 -0.159834 -0.161554 -0.013310 -0.012896 -0.015449</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">-4.11082050e-01 -3.00840230e-02 1.54182189e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.58219723e+02 -1.27201936e+01 1.73036565e+02 5.49168761e+00 8.38966466e+00 1.07367763e+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">-20.5447 -6.9509 -4.8103 0.0001 0.0007 0.0008 29.3569 34.4238 68.4162</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">28.0928 34.3815 68.4136 77.6307 101.8705 139.5085 174.6173 205.4685 234.1582 268.8547 316.4248 382.3344 389.1694 400.6134 404.3040 408.8432 456.8680 493.3560 516.7404 529.9045 564.6337 614.0918 634.1620 638.9579 700.3739 715.9314 734.3587 763.4898 770.8664 802.9137 828.7233 838.8317 846.8502 849.0284 862.5831 916.6846 920.3217 926.8359 933.9903 960.6396 968.5032 971.9703 987.4223 992.0034 992.5482 996.8998 1020.8698 1042.2543 1077.2175 1079.1052 1083.3846 1104.8442 1128.8123 1132.8383 1171.8281 1172.5622 1191.5148 1210.3240 1240.7047 1247.0900 1276.3512 1293.9682 1304.3926 1309.7553 1315.5320 1337.2333 1338.7847 1340.6212 1350.7074 1371.6073 1374.2935 1419.0997 1436.9907 1452.9613 1458.7402 1470.3586 1476.3855 1477.6475 1518.8089 1554.4189 1585.6130 1611.2843 1619.2013 1654.0271 2942.5601 2950.1407 2977.7883 2978.0744 3002.8614 3013.0027 3037.6974 3047.1006 3101.6922 3121.1493 3123.0862 3125.9093 3127.9035 3139.3061 3146.2977 3148.5678 3153.9211 3164.2066</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">3.3103 4.3939 3.9232 3.8737 3.4062 3.6436 2.6492 5.5362 3.1147 2.7788 2.2360 4.7210 3.5970 3.6453 2.8753 2.9073 2.5465 3.3679 3.3076 3.6998 2.2854 6.4656 4.5870 6.5961 1.7269 2.9890 2.9895 3.7091 1.9696 1.3456 1.5538 1.3895 1.6544 1.6974 1.6499 1.4522 1.4191 2.5914 2.5591 1.3959 1.4016 1.4193 5.2442 1.3140 4.9497 3.9787 2.5852 1.8894 1.8391 1.7409 1.6219 1.4883 1.3561 1.2143 1.4946 1.0682 1.1152 1.1216 1.2983 1.9134 1.5222 2.8022 1.4625 1.2935 1.3753 1.4318 1.6475 1.8225 1.8059 2.2176 6.5256 3.7949 2.3864 1.1038 1.0862 1.0964 1.1139 2.0422 2.7921 5.8394 6.2627 6.0175 6.2120 6.5774 1.0656 1.0641 1.0640 1.0643 1.0898 1.0935 1.0989 1.1041 1.0898 1.0845 1.0870 1.0868 1.0868 1.0919 1.0955 1.0958 1.0959 1.1016</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0015 0.0031 0.0108 0.0138 0.0208 0.0418 0.0476 0.1377 0.1006 0.1183 0.1319 0.4066 0.3210 0.3447 0.2769 0.2863 0.3132 0.4830 0.5204 0.6121 0.4293 1.4366 1.0869 1.5867 0.4991 0.9027 0.9499 1.2739 0.6896 0.5111 0.6287 0.5760 0.6991 0.7209 0.7233 0.7190 0.7082 1.3116 1.3153 0.7590 0.7746 0.7900 3.0125 0.7618 2.8730 2.3296 1.5874 1.2093 1.2573 1.1944 1.1216 1.0704 1.0181 0.9182 1.2092 0.8654 0.9328 0.9680 1.1775 1.7533 1.4610 2.7644 1.4661 1.3074 1.4024 1.5085 1.7398 1.9298 1.9411 2.4581 7.2616 4.5027 2.9034 1.3730 1.3618 1.3966 1.4305 2.6272 3.7947 8.3129 9.2769 9.2048 9.5958 10.6020 5.4363 5.4565 5.5586 5.5616 5.7899 5.8488 5.9742 6.0401 6.1775 6.2248 6.2467 6.2569 6.2651 6.3400 6.3894 6.4004 6.4229 6.4984</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.0990 0.2868 0.1188 0.1147 0.1327 0.1812 1.3111 0.0303 1.6654 0.5268 0.7647 0.8159 2.0367 3.7545 0.4121 0.1169 2.0693 5.5671 8.0741 3.4038 2.6167 0.0088 1.3846 0.2458 46.8796 6.9299 14.2602 13.0825 71.2571 15.4444 29.4271 16.6753 0.4943 2.4973 8.0650 0.9275 4.4179 2.8496 4.2580 0.0856 0.2358 0.2936 0.1519 0.0569 11.0169 0.8530 2.6045 3.7396 0.4377 4.5343 8.1848 3.9788 7.4637 6.4507 1.2250 0.1117 0.8593 0.7445 3.5816 1.4195 3.1962 1.8584 5.5810 1.3011 2.2861 1.8587 3.3686 8.6059 2.1278 8.1303 1.4038 5.0500 3.7594 2.7432 19.2500 10.1979 3.1897 60.0066 10.7331 1.0094 2.0791 24.6646 1.2983 12.1106 45.8062 26.9535 25.4724 40.3548 63.6129 26.0586 79.3907 68.1882 26.8602 15.0524 0.5333 17.5681 4.3971 11.3199 7.9344 64.5056 6.2631 30.8003</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">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>
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                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="36">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>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="36">12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">234.14085</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.0011 -2.3E-4 -0.0011 0.99999 0.00336 2.3E-4 -0.00336 0.99999</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.08310 0.00709 0.00673</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.73158 0.14770 0.14022</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">795029.6</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="102">40.42 49.47 98.43 111.69 146.57 200.72 251.24 295.62 336.90 386.82 455.26 550.09 559.93 576.39 581.70 588.23 657.33 709.83 743.47 762.41 812.38 883.54 912.42 919.32 1007.68 1030.06 1056.58 1098.49 1109.10 1155.21 1192.35 1206.89 1218.43 1221.56 1241.06 1318.90 1324.14 1333.51 1343.80 1382.14 1393.46 1398.45 1420.68 1427.27 1428.05 1434.31 1468.80 1499.57 1549.87 1552.59 1558.75 1589.62 1624.11 1629.90 1686.00 1687.05 1714.32 1741.38 1785.10 1794.28 1836.38 1861.73 1876.73 1884.44 1892.75 1923.98 1926.21 1928.85 1943.36 1973.43 1977.30 2041.77 2067.51 2090.48 2098.80 2115.52 2124.19 2126.00 2185.22 2236.46 2281.34 2318.28 2329.67 2379.77 4233.68 4244.59 4284.37 4284.78 4320.44 4335.03 4370.56 4384.09 4462.64 4490.63 4493.42 4497.48 4500.35 4516.76 4526.81 4530.08 4537.78 4552.58</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.302811</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.317828</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.318773</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.259416</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-695.446448</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-695.431431</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-695.430486</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-695.489843</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">199.440</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">61.017</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">124.927</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.254</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.460</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">197.663</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">55.056</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">49.213</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">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.960</scalar>
                        </list>
                        <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">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.559</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.198</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.964</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.950</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.948</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.418</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.914</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.811</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.385</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.832</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.084</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.847</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.730</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.604</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.703</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.329</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.752</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.508</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.030</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.757</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.493</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.003</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.766</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.469</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.960</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.769</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.461</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.947</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.451</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.931</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.815</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.346</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.775</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.849</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.265</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.675</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.872</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.213</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.618</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.885</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.184</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.587</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.920</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.108</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.515</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.002</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.426</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.912660e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.960309</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">45.960310</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.141413e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.150489</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">11.859439</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.140822e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.148671</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.763008</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.458299e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.661149</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.337863</scalar>
                     </list>
                  </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">-1.0449 -0.0765 0.0392</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0484</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.7399 -97.5175 -111.3794</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0413 0.0392 2.7477</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4724 2.6948 -11.1672 -0.0413 0.0392 2.7477</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.8989 0.6758 1.0004 -0.0027 2.6660 -0.3995 -14.1345 -0.3114 -1.8557 21.1069</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8547.9084 -762.6266 -295.3298 -23.4071 -1.4926 0.9007 13.4472 0.1081 2.5013 -1611.8170 -1655.8352 -178.9181 86.4042 4.5598 -2.4892</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="153">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="63">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-695.7492591</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.782E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.148E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3028108</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3178285</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H18)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4110225 0.0322373 0.0123494</array>
                  <array dataType="xsd:double"
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.636919"
                        y3="1.192899"
                        z3="0.538057"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-5.816555"
                        y3="-0.10569"
                        z3="0.355065"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.921731"
                        y3="-0.022975"
                        z3="-0.055306"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.154195"
                        y3="-1.174434"
                        z3="-0.54426"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.640433"
                        y3="-1.083523"
                        z3="-0.53794"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.429585"
                        y3="-0.016162"
                        z3="-0.06001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.667587"
                        y3="-0.824666"
                        z3="-0.953363"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.697388"
                        y3="0.816586"
                        z3="0.833869"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.465803"
                        y3="-0.00057"
                        z3="-0.026445"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.737866"
                        y3="-0.820126"
                        z3="-0.934751"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.710895"
                        y3="0.820443"
                        z3="0.853952"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.955469"
                        y3="0.002665"
                        z3="-0.006427"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.671041"
                        y3="0.2168"
                        z3="1.205253"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.707426"
                        y3="-0.209908"
                        z3="-1.196085"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.081741"
                        y3="0.220355"
                        z3="1.227167"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.118266"
                        y3="-0.209849"
                        z3="-1.175545"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.814686"
                        y3="0.006104"
                        z3="0.036488"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.636765"
                        y3="2.046353"
                        z3="0.74173"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.220677"
                        y3="1.553577"
                        z3="-0.918154"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.550724"
                        y3="1.166614"
                        z3="1.645526"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.122267"
                        y3="2.118736"
                        z3="0.213941"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.899029"
                        y3="-0.039549"
                        z3="0.135635"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.717236"
                        y3="-0.404897"
                        z3="1.417582"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.520764"
                        y3="-1.065227"
                        z3="-1.588778"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.463943"
                        y3="-2.190505"
                        z3="-0.226935"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.106384"
                        y3="-1.957072"
                        z3="-0.936839"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.183746"
                        y3="-1.456083"
                        z3="-1.684961"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.233896"
                        y3="1.469524"
                        z3="1.530372"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.282082"
                        y3="-1.477917"
                        z3="-1.622317"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.23232"
                        y3="1.493885"
                        z3="1.544005"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.117228"
                        y3="0.349967"
                        z3="2.141573"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.182807"
                        y3="-0.345213"
                        z3="-2.148766"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.609601"
                        y3="0.379227"
                        z3="2.174411"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.67467"
                        y3="-0.367694"
                        z3="-2.106483"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.9102"
                        y3="0.007219"
                        z3="0.052917"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H18/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1,3-4,7-9,11-14H,2,5-6,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,3,16,17,5,1,14,15,6,2,11,12,8,9,13,4,10,7/E:(3,4)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s7;s7;;s8s10;s9s10;s10;s13;s13;s14;s15;s16s17;s1;s1;s2;s2;s3;s3;s5;s5;s6;s8;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
