<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275159</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.06407"
                        y3="2.82189"
                        z3="-0.32752"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.48018"
                        y3="1.84752"
                        z3="1.64809"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.54787"
                        y3="1.5020"
                        z3="-0.47994"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.63383"
                        y3="0.4619"
                        z3="-0.31687"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.07691"
                        y3="-0.31353"
                        z3="-1.40553"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.70257"
                        y3="0.42378"
                        z3="0.16221"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.56693"
                        y3="1.29395"
                        z3="0.57514"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.21777"
                        y3="0.29322"
                        z3="0.94623"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.02799"
                        y3="0.88801"
                        z3="0.2432"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.24233"
                        y3="-0.64107"
                        z3="1.14613"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.42956"
                        y3="-0.87315"
                        z3="-0.29779"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.1039"
                        y3="-1.24985"
                        z3="-1.19757"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.47133"
                        y3="-1.72081"
                        z3="-0.68757"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.68261"
                        y3="-1.41407"
                        z3="0.05995"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.48682"
                        y3="-0.16557"
                        z3="-2.77083"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.0693"
                        y3="0.03291"
                        z3="-0.16302"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7970"
                        y3="-1.25331"
                        z3="-0.61983"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.33569"
                        y3="2.26255"
                        z3="0.73298"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.86186"
                        y3="-0.79864"
                        z3="2.49612"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.19228"
                        y3="-3.10817"
                        z3="-1.16598"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.11896"
                        y3="1.5357"
                        z3="-1.50978"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.86622"
                        y3="0.8956"
                        z3="1.7871"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.39686"
                        y3="-1.22598"
                        z3="-0.33858"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.45823"
                        y3="-1.85379"
                        z3="-2.03199"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.47975"
                        y3="-2.1425"
                        z3="0.19722"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.60621"
                        y3="0.86325"
                        z3="-3.14553"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.96226"
                        y3="-0.82397"
                        z3="-3.50988"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.41317"
                        y3="-0.40194"
                        z3="-2.7782"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.1002"
                        y3="0.38098"
                        z3="-0.11295"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.61556"
                        y3="-1.90479"
                        z3="-0.92424"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.05585"
                        y3="3.02536"
                        z3="-0.00849"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.3983"
                        y3="2.40758"
                        z3="0.96315"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.77368"
                        y3="2.49549"
                        z3="1.6557"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.59864"
                        y3="-0.00261"
                        z3="2.68195"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.11514"
                        y3="-0.74163"
                        z3="3.30068"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.38451"
                        y3="-1.75675"
                        z3="2.61205"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.36059"
                        y3="2.97062"
                        z3="0.60506"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.11854"
                        y3="-3.3151"
                        z3="-1.26607"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.59758"
                        y3="-3.85523"
                        z3="-0.46744"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.64953"
                        y3="-3.29722"
                        z3="-2.14716"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <formula concise="C18H20O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</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/C18H20O2/c1-11-5-7-13(3)15(9-11)17(19)18(20)16-10-12(2)6-8-14(16)4/h5-10,17,19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,18,14,17,12,16,8,11,10,13,5,9,4,6,3,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:40OO1CC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s4;s6;s8;s6;s5;s11;s10s12;s5;s9;s13s16;s9;s10;s13;s3;s8;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;s20;s20;s20;/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-17394.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=000275159.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000275159</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 3 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 37 7 4 7 21 5 8 12 15 7 9 11 10 22 16 18 14 19 13 23 14 24 17 20 25 26 27 28 17 29 30 31 32 33 34 35 36 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4254 0.9898 1.2104 1.5125 1.5489 1.1161 1.4081 1.4017 1.4052 1.4947 1.4891 1.4067 1.4029 1.4009 1.0925 1.4073 1.4913 1.404 1.4937 1.3985 1.0921 1.394 1.0893 1.4073 1.4938 1.0885 1.1014 1.0981 1.0994 1.3918 1.0892 1.0896 1.1 1.0969 1.1052 1.1005 1.0992 1.0975 1.0981 1.1001 1.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">3 1 1 1 4 4 7 3 3 5 4 4 12 7 7 9 2 2 3 4 4 10 6 6 16 8 8 14 6 6 13 5 5 14 11 11 17 10 10 12 5 5 5 26 26 27 9 9 17 13 13 16 9 9 9 31 31 32 10 10 10 34 34 35 13 13 13 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">37 4 7 21 7 21 21 5 8 8 12 15 15 9 11 11 3 6 6 10 22 22 16 18 18 14 19 19 13 23 23 14 24 24 17 20 20 12 25 25 26 27 28 27 28 28 17 29 29 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">110.3872 111.4209 108.1903 102.1151 110.5448 113.3382 110.854 121.4162 118.6204 119.9547 118.8471 121.8341 119.3187 120.6477 118.8638 120.4858 119.3916 124.5902 116.0073 120.8978 119.5487 119.553 118.6874 121.1648 120.144 119.0869 120.1756 120.7352 120.4482 119.6668 119.8801 121.0245 119.59 119.3847 119.1403 120.8666 119.9927 120.1889 120.0353 119.7756 111.1262 112.6121 111.7394 106.5097 107.7229 106.8224 120.763 119.5295 119.7064 120.4688 119.7109 119.8201 111.4267 112.9969 111.318 107.2298 106.6923 106.8312 110.7324 111.9821 112.6471 107.0807 107.1457 106.9461 112.7598 111.008 111.5925 106.8672 107.0419 107.2672</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">37 37 37 1 1 7 7 21 21 1 1 4 4 21 21 3 3 8 8 3 3 5 5 4 4 15 15 4 4 4 12 12 12 9 9 11 11 7 7 11 11 7 7 9 9 4 4 22 22 6 6 18 18 6 6 6 16 16 16 8 8 19 19 8 8 8 14 14 14 6 6 23 23 5 5 24 24 11 11 20 20 11 11 11 17 17 17 9 9 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 12 12 12 12 15 15 15 15 15 15 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 16 16 16 16 18 18 18 18 18 18 14 14 14 14 19 19 19 19 19 19 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 20 20 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">4 7 21 5 8 5 8 5 8 2 6 2 6 2 6 12 15 12 15 10 22 10 22 14 24 14 24 26 27 28 26 27 28 2 3 2 3 16 18 16 18 13 23 13 23 14 19 14 19 17 29 17 29 31 32 33 31 32 33 12 25 12 25 34 35 36 34 35 36 17 20 17 20 10 25 10 25 16 30 16 30 38 39 40 38 39 40 13 30 13 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-67.0279 54.6892 171.6761 -111.2754 67.6514 128.3835 -52.6897 3.2317 -177.8415 -32.5899 146.2654 89.6652 -91.4795 -143.7871 35.0682 179.005 -0.9098 0.0923 -179.8225 -178.9635 1.2939 -0.0205 -179.7631 -0.1314 -179.7986 179.7856 0.1184 59.0664 178.4701 -61.2921 -120.848 -1.4443 118.7935 53.2431 -125.5454 -126.1625 55.049 179.7478 0.4564 -0.8562 179.8523 179.6729 0.4827 0.2663 -178.924 -0.0148 179.4338 179.7278 -0.8236 0.826 -179.5548 -179.8751 -0.2559 72.5619 -166.6262 -46.409 -106.7193 14.0926 134.3098 -0.0232 179.8188 -179.4686 0.3734 -79.553 39.8843 160.4817 99.8864 -140.6764 -20.0789 0.3672 -179.3891 179.5557 -0.2006 0.0976 -179.7448 179.7654 -0.0769 -0.3999 179.8041 179.3586 -0.4374 -5.9407 113.9383 -126.4613 174.3051 -65.8159 53.7845 -0.2029 179.5929 -179.8214 -0.0257</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">212</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11653 LenP2D= 37409.</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= 240 RedAO= T EigKep= 4.84D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 23 out of a maximum of 212</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="114">0.00013 0.00117 0.00280 0.00292 0.00584 0.00810 0.00994 0.01427 0.01503 0.01513 0.01553 0.01593 0.01640 0.01956 0.01992 0.02027 0.02058 0.02066 0.02078 0.02087 0.02097 0.02106 0.02114 0.02119 0.02142 0.02180 0.03390 0.06005 0.06560 0.07048 0.07154 0.07164 0.07206 0.07230 0.07247 0.07266 0.07281 0.08467 0.14890 0.15573 0.15854 0.15932 0.15974 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16014 0.16026 0.16054 0.16115 0.16228 0.16299 0.16785 0.18065 0.19939 0.22376 0.22422 0.23269 0.23405 0.23628 0.23917 0.24623 0.24756 0.24957 0.25021 0.25331 0.25817 0.28156 0.29982 0.31253 0.31922 0.32934 0.33037 0.33130 0.33239 0.33424 0.33511 0.33640 0.33681 0.33736 0.33782 0.33848 0.33879 0.33929 0.33989 0.34054 0.34271 0.34615 0.34740 0.34899 0.34906 0.34966 0.35015 0.35592 0.38409 0.40005 0.41553 0.41601 0.42129 0.43733 0.44894 0.45152 0.45319 0.45569 0.46215 0.46829 0.48841 0.49175 0.52917 0.84419</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.95153573D-09.</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">0.00269623 0.00000751 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000716 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="202">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="202">2.76859 1.89340 2.40906 2.89967 2.93841 2.08716 2.69665 2.67466 2.67634 2.87396 2.80987 2.71626 2.69722 2.67553 2.07426 2.68033 2.86441 2.67646 2.87069 2.66264 2.06875 2.66900 2.07291 2.68307 2.86867 2.07295 2.08839 2.08493 2.09460 2.66240 2.07159 2.07356 2.08647 2.08622 2.08645 2.09280 2.08753 2.08645 2.08493 2.08941 2.09120 1.84375 1.93230 1.89781 1.84591 1.96678 1.92035 1.89637 2.09291 2.09487 2.09376 2.05786 2.12974 2.09535 2.12182 2.07527 2.08596 2.02428 2.15079 2.10796 2.12941 2.08042 2.07334 2.04829 2.16526 2.06963 2.05524 2.11185 2.11593 2.13899 2.07952 2.06421 2.12336 2.07620 2.08360 2.04980 2.12185 2.11153 2.10652 2.08769 2.08895 1.94160 1.93043 1.96347 1.88405 1.86944 1.87119 2.13368 2.06720 2.08230 2.10961 2.08620 2.08737 1.95124 1.92383 1.94645 1.90336 1.83465 1.90165 1.93789 1.94746 1.94619 1.86989 1.87359 1.88527 1.94662 1.94281 1.94232 1.87965 1.87977 1.86915 -1.80472 0.36494 2.39880 -1.57649 1.50342 2.57695 -0.62632 0.45767 -2.74560 -0.28898 2.83425 1.86012 -1.29984 -2.29021 0.83301 3.09994 -0.01826 0.01999 -3.09821 -3.09459 0.04017 -0.01471 3.12005 -0.00761 3.14103 3.11107 -0.02348 0.94913 3.04283 -1.14841 -2.16858 -0.07488 2.01707 0.13012 -2.99173 -3.02946 0.13188 3.11838 -0.01833 -0.00512 3.14136 -3.12652 0.04830 -0.00255 -3.11091 -0.00363 3.11891 -3.13842 -0.01588 0.00781 -3.13634 -3.13839 0.00065 0.96092 3.08101 -1.08749 -2.17573 -0.05564 2.05905 0.01625 -3.13335 -3.10624 0.02735 -1.43655 0.64815 2.75809 1.68532 -2.51316 -0.40322 0.00755 -3.13551 3.11619 -0.02687 -0.01079 3.13882 3.12373 -0.00985 -0.00489 3.13921 3.13816 -0.00093 0.10644 2.20630 -1.99323 -3.03667 -0.93681 1.14684 -0.00283 3.13626 3.14134 -0.00276</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="202">0.00028 0.00000 0.00000 -0.00007 -0.00008 -0.00003 -0.00001 0.00004 0.00000 -0.00003 -0.00003 -0.00001 0.00009 -0.00001 -0.00001 0.00002 -0.00007 0.00000 -0.00003 -0.00007 -0.00001 -0.00002 0.00000 0.00006 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00000 0.00002 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00005 -0.00002 0.00007 -0.00009 -0.00011 -0.00002 -0.00013 0.00010 0.00012 0.00003 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00007 0.00001 -0.00008 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00010 -0.00009 0.00000 0.00000 0.00000 0.00003 0.00004 0.00000 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00006 0.00012 0.00009 -0.00008 0.00002 -0.00008 -0.00008 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00017 -0.00003 -0.00009 0.00012 0.00015 0.00011 -0.00050 -0.00052 -0.00046 -0.00049 -0.00065 -0.00068 -0.00018 -0.00017 -0.00027 -0.00026 -0.00003 -0.00002 -0.00006 -0.00010 -0.00003 -0.00007 0.00007 0.00008 0.00005 0.00006 -0.00001 0.00001 0.00003 0.00005 0.00041 0.00039 0.00040 0.00037 0.00035 0.00036 0.00070 0.00069 0.00075 0.00073 -0.00005 -0.00013 -0.00009 -0.00018 -0.00001 -0.00001 0.00003 0.00004 -0.00002 -0.00005 -0.00003 -0.00006 0.00012 0.00003 0.00019 0.00010 -0.00055 -0.00038 -0.00048 -0.00063 -0.00046 -0.00056 -0.00002 0.00000 0.00001 0.00002 -0.00030 -0.00031 -0.00030 -0.00032 -0.00033 -0.00032 0.00001 -0.00027 0.00001 -0.00027 0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 0.00029 0.00028 0.00708 0.00727 0.00715 0.00679 0.00699 0.00686 -0.00008 -0.00007 0.00002 0.00003</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="202">2.76888 1.89342 2.40905 2.89958 2.93835 2.08713 2.69664 2.67468 2.67634 2.87394 2.80984 2.71624 2.69728 2.67552 2.07426 2.68036 2.86435 2.67647 2.87066 2.66256 2.06875 2.66899 2.07291 2.68314 2.86868 2.07294 2.08840 2.08493 2.09460 2.66234 2.07159 2.07357 2.08645 2.08622 2.08650 2.09280 2.08754 2.08645 2.08490 2.08937 2.09126 1.84373 1.93222 1.89778 1.84588 1.96677 1.92048 1.89640 2.09311 2.09466 2.09377 2.05785 2.12978 2.09532 2.12183 2.07528 2.08594 2.02434 2.15079 2.10789 2.12940 2.08039 2.07337 2.04829 2.16524 2.06964 2.05524 2.11183 2.11595 2.13901 2.07949 2.06423 2.12337 2.07619 2.08360 2.04980 2.12195 2.11143 2.10651 2.08769 2.08895 1.94164 1.93044 1.96352 1.88398 1.86940 1.87118 2.13369 2.06717 2.08232 2.10960 2.08624 2.08735 1.95136 1.92388 1.94637 1.90341 1.83459 1.90156 1.93790 1.94747 1.94621 1.86987 1.87359 1.88525 1.94660 1.94281 1.94227 1.87982 1.87973 1.86909 -1.80469 0.36487 2.39874 -1.57841 1.50152 2.57514 -0.62811 0.45574 -2.74751 -0.28904 2.83419 1.85992 -1.30004 -2.29024 0.83299 3.09988 -0.01833 0.01992 -3.09830 -3.09455 0.04023 -0.01464 3.12014 -0.00758 3.14105 3.11111 -0.02344 0.95015 3.04381 -1.14739 -2.16757 -0.07391 2.01807 0.13083 -2.99103 -3.02866 0.13266 3.11842 -0.01836 -0.00518 3.14123 -3.12662 0.04823 -0.00255 -3.11088 -0.00365 3.11889 -3.13846 -0.01591 0.00793 -3.13632 -3.13821 0.00073 0.96004 3.08031 -1.08832 -2.17668 -0.05641 2.05814 0.01623 -3.13335 -3.10627 0.02734 -1.43586 0.64882 2.75877 1.68602 -2.51248 -0.40253 0.00756 -3.13579 3.11617 -0.02718 -0.01077 3.13881 3.12376 -0.00985 -0.00484 3.13927 3.13850 -0.00057 0.11383 2.21390 -1.98575 -3.02958 -0.92952 1.15402 -0.00294 3.13613 3.14133 -0.00279</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">0.000018 0.000004 0.013715 0.002696</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.065344e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 3 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 37 7 4 7 21 5 8 12 15 7 9 11 10 22 16 18 14 19 13 23 14 24 17 20 25 26 27 28 17 29 30 31 32 33 34 35 36 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4651 1.0019 1.2748 1.5344 1.5549 1.1045 1.427 1.4154 1.4163 1.5208 1.4869 1.4374 1.4273 1.4158 1.0976 1.4184 1.5158 1.4163 1.5191 1.409 1.0947 1.4124 1.0969 1.4198 1.518 1.097 1.1051 1.1033 1.1084 1.4089 1.0962 1.0973 1.1041 1.104 1.1041 1.1075 1.1047 1.1041 1.1033 1.1057 1.1066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">3 1 1 1 4 4 7 3 3 5 4 4 12 7 7 9 2 2 3 4 4 10 6 6 16 8 8 14 6 6 13 5 5 14 11 11 17 10 10 12 5 5 5 26 26 27 9 9 17 13 13 16 9 9 9 31 31 32 10 10 10 34 34 35 13 13 13 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">37 4 7 21 7 21 21 5 8 8 12 15 15 9 11 11 3 6 6 10 22 22 16 18 18 14 19 19 13 23 23 14 24 24 17 20 20 12 25 25 26 27 28 27 28 28 17 29 29 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">105.6389 110.7124 108.7365 105.7631 112.6884 110.0282 108.6539 119.9147 120.0274 119.9634 117.9068 122.0251 120.0545 121.5715 118.904 119.5165 115.9828 123.231 120.7773 122.0059 119.1992 118.7937 117.3583 124.0603 118.5809 117.7564 121.0002 121.2341 122.5551 119.1478 118.2707 121.6596 118.9576 119.3816 117.4452 121.5729 120.9819 120.6945 119.6157 119.6882 111.2458 110.6053 112.4984 107.9478 107.1111 107.2111 122.2511 118.4417 119.307 120.8716 119.5305 119.5977 111.7978 110.2271 111.5235 109.0548 105.1175 108.9567 111.0329 111.5813 111.5082 107.1367 107.349 108.0178 111.5331 111.315 111.2869 107.6961 107.7027 107.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">37 37 37 1 1 7 7 21 21 1 1 4 4 21 21 3 3 8 8 3 3 5 5 4 4 15 15 4 4 4 12 12 12 9 9 11 11 7 7 11 11 7 7 9 9 4 4 22 22 6 6 18 18 6 6 6 16 16 16 8 8 19 19 8 8 8 14 14 14 6 6 23 23 5 5 24 24 11 11 20 20 11 11 11 17 17 17 9 9 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 12 12 12 12 15 15 15 15 15 15 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 16 16 16 16 18 18 18 18 18 18 14 14 14 14 19 19 19 19 19 19 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 20 20 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">4 7 21 5 8 5 8 5 8 2 6 2 6 2 6 12 15 12 15 10 22 10 22 14 24 14 24 26 27 28 26 27 28 2 3 2 3 16 18 16 18 13 23 13 23 14 19 14 19 17 29 17 29 31 32 33 31 32 33 12 25 12 25 34 35 36 34 35 36 17 20 17 20 10 25 10 25 16 30 16 30 38 39 40 38 39 40 13 30 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-103.4028 20.9095 137.4412 -90.3262 86.1397 147.6483 -35.8857 26.2226 -157.3114 -16.5571 162.3903 106.577 -74.4756 -131.2196 47.7278 177.6136 -1.0462 1.1453 -177.5145 -177.307 2.3016 -0.8428 178.7658 -0.436 179.9675 178.2512 -1.3453 54.381 174.3412 -65.7989 -124.2506 -4.2905 115.5695 7.4556 -171.4132 -173.5753 7.5559 178.6698 -1.0504 -0.2932 179.9867 -179.1366 2.7674 -0.1459 -178.2418 -0.2081 178.7003 -179.8183 -0.9098 0.4474 -179.6989 -179.8166 0.0371 55.0569 176.5288 -62.3083 -124.6601 -3.1882 117.9747 0.9311 -179.5275 -177.9747 1.5668 -82.3084 37.1362 158.0271 96.5618 -143.9935 -23.1026 0.4327 -179.6513 178.5445 -1.5395 -0.618 179.8409 178.9768 -0.5643 -0.2802 179.8635 179.8033 -0.053 6.0986 126.4119 -114.2039 -173.9884 -53.6751 65.7091 -0.1619 179.6943 179.9856</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.064071"
                                 y3="2.821889"
                                 z3="-0.32752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.480183"
                                 y3="1.847523"
                                 z3="1.648086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.547871"
                                 y3="1.502001"
                                 z3="-0.479937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.633827"
                                 y3="0.461902"
                                 z3="-0.316867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.076906"
                                 y3="-0.313532"
                                 z3="-1.405534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.702571"
                                 y3="0.423779"
                                 z3="0.162207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.566929"
                                 y3="1.293954"
                                 z3="0.575136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.217766"
                                 y3="0.293217"
                                 z3="0.946225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.027991"
                                 y3="0.888012"
                                 z3="0.243199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.242331"
                                 y3="-0.641073"
                                 z3="1.146131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.429555"
                                 y3="-0.873149"
                                 z3="-0.297786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.103896"
                                 y3="-1.249852"
                                 z3="-1.197568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.471328"
                                 y3="-1.720809"
                                 z3="-0.687569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.682609"
                                 y3="-1.414072"
                                 z3="0.059953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.486822"
                                 y3="-0.165565"
                                 z3="-2.770828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.069298"
                                 y3="0.032911"
                                 z3="-0.163019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.797003"
                                 y3="-1.253314"
                                 z3="-0.619829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.335691"
                                 y3="2.262545"
                                 z3="0.732979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.861858"
                                 y3="-0.798635"
                                 z3="2.496123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.192284"
                                 y3="-3.108174"
                                 z3="-1.165977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.118964"
                                 y3="1.535698"
                                 z3="-1.509781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.866222"
                                 y3="0.895597"
                                 z3="1.787102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.396862"
                                 y3="-1.225981"
                                 z3="-0.338583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.458226"
                                 y3="-1.853791"
                                 z3="-2.03199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.479752"
                                 y3="-2.142504"
                                 z3="0.197216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.606211"
                                 y3="0.863245"
                                 z3="-3.145529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.962258"
                                 y3="-0.823968"
                                 z3="-3.509876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.413173"
                                 y3="-0.401944"
                                 z3="-2.778204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.1002"
                                 y3="0.380976"
                                 z3="-0.112946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.615563"
                                 y3="-1.904787"
                                 z3="-0.924238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.05585"
                                 y3="3.025362"
                                 z3="-0.008491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.398304"
                                 y3="2.407584"
                                 z3="0.963152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.773681"
                                 y3="2.495492"
                                 z3="1.655697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.598637"
                                 y3="-0.002614"
                                 z3="2.681949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.115141"
                                 y3="-0.741629"
                                 z3="3.300684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.384507"
                                 y3="-1.756751"
                                 z3="2.612045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.36059"
                                 y3="2.970615"
                                 z3="0.605062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.118537"
                                 y3="-3.315102"
                                 z3="-1.266074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.597579"
                                 y3="-3.855234"
                                 z3="-0.467441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.649531"
                                 y3="-3.29722"
                                 z3="-2.147159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C18H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20O2/c1-11-5-7-13(3)15(9-11)17(19)18(20)16-10-12(2)6-8-14(16)4/h5-10,17,19H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,18,14,17,12,16,8,11,10,13,5,9,4,6,3,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:40OO1CC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s4;s6;s8;s6;s5;s11;s10s12;s5;s9;s13s16;s9;s10;s13;s3;s8;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4966410 0.2394192 0.2027084</array>
                  </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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                             dataType="xsd:double"
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                     </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="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1546</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.7070 -119.8867 -117.0330</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6358 5.6786 4.0569</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.5019 -5.6778 -2.8241 -3.6358 5.6786 4.0569</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-33.6249 -25.3986 18.7821 -10.5234 -17.2752 21.4036 23.5114 -8.2501 12.4084 2.7976</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4667.0505 -1827.4527 -1229.9135 35.6855 -80.3920 124.8311 -145.8775 -158.4554 -198.4198 -1031.6919 -1017.6261 -505.1586 -11.6943 -18.2957 36.4617</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="O"
                                 id="a1"
                                 x3="1.289049"
                                 y3="2.745122"
                                 z3="-1.227107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.581514"
                                 y3="2.687812"
                                 z3="0.607328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.626053"
                                 y3="1.4491"
                                 z3="-1.062177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.622916"
                                 y3="0.387066"
                                 z3="-0.579636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.344943"
                                 y3="-0.395208"
                                 z3="-1.529939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.660075"
                                 y3="0.604944"
                                 z3="-0.034581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.578954"
                                 y3="1.623981"
                                 z3="-0.095116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.881454"
                                 y3="0.234891"
                                 z3="0.803575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.866789"
                                 y3="0.831482"
                                 z3="0.712812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.833685"
                                 y3="-0.692382"
                                 z3="1.291424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.498427"
                                 y3="-0.616035"
                                 z3="-0.755895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.291625"
                                 y3="-1.327117"
                                 z3="-1.038899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.480864"
                                 y3="-1.625984"
                                 z3="-0.766805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.530943"
                                 y3="-1.481701"
                                 z3="0.344444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.144846"
                                 y3="-0.230578"
                                 z3="-3.028536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.851497"
                                 y3="-0.189002"
                                 z3="0.685821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.671334"
                                 y3="-1.388862"
                                 z3="-0.030295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.145942"
                                 y3="2.087537"
                                 z3="1.514058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.114096"
                                 y3="-0.816278"
                                 z3="2.779274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.282253"
                                 y3="-2.91975"
                                 z3="-1.535671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.240739"
                                 y3="1.179845"
                                 z3="-2.061629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.333386"
                                 y3="0.857526"
                                 z3="1.522451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.565055"
                                 y3="-0.794723"
                                 z3="-1.299346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.85599"
                                 y3="-1.937867"
                                 z3="-1.75426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.269912"
                                 y3="-2.215391"
                                 z3="0.689318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.289465"
                                 y3="0.820191"
                                 z3="-3.338819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.865188"
                                 y3="-0.852214"
                                 z3="-3.58705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.129416"
                                 y3="-0.530619"
                                 z3="-3.356351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.780956"
                                 y3="-0.032601"
                                 z3="1.245628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.460128"
                                 y3="-2.151529"
                                 z3="-0.017126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.052082"
                                 y3="2.997523"
                                 z3="0.895853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.161629"
                                 y3="2.047636"
                                 z3="1.944822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.414726"
                                 y3="2.217743"
                                 z3="2.331012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.827262"
                                 y3="-0.038557"
                                 z3="3.115448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.193623"
                                 y3="-0.694408"
                                 z3="3.37776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.555577"
                                 y3="-1.797312"
                                 z3="3.027683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.016717"
                                 y3="3.290921"
                                 z3="-0.432229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.266437"
                                 y3="-2.98614"
                                 z3="-1.961089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.432407"
                                 y3="-3.801026"
                                 z3="-0.885053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.003119"
                                 y3="-3.005433"
                                 z3="-2.370901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C18H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20O2/c1-11-5-7-13(3)15(9-11)17(19)18(20)16-10-12(2)6-8-14(16)4/h5-10,17,19H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,18,14,17,12,16,8,11,10,13,5,9,4,6,3,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:40OO1CC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s4;s6;s8;s6;s5;s11;s10s12;s5;s9;s13s16;s9;s10;s13;s3;s8;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.620581 0.000000 1.465072 2.404137 0.000000 2.468018 3.400269 1.534437 0.000000 3.326904 4.757843 2.564148 1.427007 0.000000 3.834034 2.431807 2.644794 3.335054 4.390509 0.000000 2.455157 1.274822 1.554939 2.571566 3.832104 1.486918 0.000000 3.282662 3.481601 2.555654 1.415370 2.461124 3.658124 2.964933 0.000000 4.969537 2.946112 3.966357 4.693121 5.804899 1.437385 2.552448 4.786437 0.000000 4.532696 4.853585 3.872857 2.476295 2.878761 4.861607 4.351338 1.415830 5.928943 0.000000 4.391974 3.689785 2.978591 3.283300 3.926755 1.427309 2.509926 3.818326 2.474838 4.792133 0.000000 4.541900 5.816436 3.848791 2.435967 1.416256 5.409330 4.957932 2.796991 6.756782 2.458251 4.850807 0.000000 5.790569 4.909645 4.381361 4.574758 5.038413 2.487345 3.825010 4.995875 2.894364 5.775150 1.409007 5.786621 0.000000 5.036059 5.862274 4.359652 2.826089 2.469894 5.607532 5.170081 2.424521 6.813038 1.416321 5.220602 1.412376 6.115351 0.000000 3.582223 5.400884 2.999103 2.578954 1.520833 4.913175 4.411738 3.869251 6.343670 4.398842 4.311254 2.544829 5.334771 3.855329 0.000000 6.220418 4.356032 5.078123 5.648224 6.583919 2.439603 3.821820 5.749807 1.418368 6.731405 2.792462 7.436004 2.460421 7.502535 7.053673 0.000000 6.567160 5.154884 5.252271 5.611131 6.279481 2.832039 4.317898 5.845115 2.475769 6.674377 2.417703 7.035901 1.419821 7.212617 6.645226 1.408881 0.000000 5.255050 2.785459 4.612216 5.478792 6.751278 2.608479 3.064923 5.404794 1.515782 6.597989 3.895676 7.721381 4.408503 7.660826 7.348554 2.523176 3.840106 0.000000 5.662637 5.536563 5.106764 3.867032 4.397523 5.721046 5.277841 2.554946 6.538836 1.519105 5.814885 3.856283 6.673371 2.558309 5.917190 7.300378 7.366383 7.015767 0.000000 6.703744 6.239368 5.269658 5.205707 5.271081 3.881217 5.061810 5.723660 4.412381 6.255114 2.555297 5.818194 1.518036 6.276628 5.390686 3.854159 2.557210 5.926190 7.222460 0.000000 2.060455 3.173862 1.104477 2.176055 2.681634 2.837697 2.176310 3.434280 4.180384 4.633742 2.820429 4.079061 4.117810 4.868106 2.559263 5.115527 5.101851 5.007898 5.972858 4.842396 0.000000 3.335424 2.802542 2.744191 2.173460 3.451039 3.383631 2.619356 1.097650 4.277578 2.169443 3.921913 3.894595 5.094803 3.418909 4.749096 5.355202 5.701273 4.645146 2.748118 6.057456 3.760771 0.000000 3.996677 3.970357 2.551418 2.588789 2.946333 2.181230 2.701943 3.386412 3.462846 4.274810 1.094738 3.901956 2.155207 4.466675 3.263729 3.886963 3.407706 4.783685 5.492883 2.742327 2.264795 3.781077 0.000000 5.366326 6.831211 4.731069 3.430987 2.171032 6.312698 5.925222 3.893865 7.677988 3.445654 5.604797 1.096935 6.420908 2.172166 2.732512 8.271510 7.741710 8.712797 4.728774 6.220120 4.783790 4.991451 4.589049 0.000000 6.096303 6.898149 5.456550 3.922960 3.455962 6.606290 6.234390 3.423692 7.759929 2.178264 6.157947 2.175502 6.931138 1.096957 4.719939 8.370397 8.016507 8.613378 2.767913 6.955398 5.943868 4.331294 5.417563 2.493878 0.000000 3.027460 5.225189 2.888868 2.871406 2.179981 5.153949 4.404034 4.203388 6.557652 4.901346 4.804411 3.302255 5.946013 4.517344 1.105127 7.411317 7.166406 7.395960 6.386635 6.175687 2.440870 4.954535 3.862083 3.545661 5.418747 0.000000 4.581961 6.481076 4.084698 3.481895 2.170534 5.934758 5.494294 4.628943 7.360653 4.881193 5.206953 2.626872 6.093667 4.036847 1.103296 7.988188 7.460873 8.414103 6.371289 5.914306 3.652931 5.601484 4.123526 2.349351 4.703066 1.786061 0.000000 3.910197 5.384824 3.071790 2.965777 2.198096 4.483851 4.265734 4.296109 5.863707 4.953031 3.698003 3.268049 4.575991 4.513067 1.108416 6.423811 5.903087 6.989586 6.454956 4.545581 2.322011 5.076540 2.678107 3.461394 5.391532 1.780649 1.780323 0.000000 7.118647 5.044144 6.062768 6.672128 7.655959 3.432972 4.711547 6.682415 2.166695 7.643309 3.888636 8.488899 3.446619 8.485263 8.140910 1.096239 2.167646 2.690782 8.080722 4.723852 6.133954 6.184993 4.983126 9.339497 9.326964 8.469668 9.082405 7.507246 0.000000 7.648155 6.233203 6.318695 6.615460 7.189038 3.929217 5.415170 6.825262 3.459753 7.552557 3.416899 7.862147 2.180757 8.027242 7.508950 2.171653 1.097283 4.694815 8.183619 2.763926 6.113607 6.707422 4.319329 8.498300 8.758809 8.088373 8.251838 6.709752 2.487436 0.000000 4.839018 2.506567 4.445242 5.554023 6.820775 2.920244 2.997499 5.655124 2.181643 6.958026 4.266136 7.917600 4.946467 7.981461 7.268393 3.291978 4.525660 1.104111 7.490935 6.443529 4.784697 4.919812 5.038386 8.893966 8.990480 7.155791 8.362475 6.929210 3.506137 5.415612 0.000000 6.344881 3.875041 5.685261 6.526205 7.770259 3.501024 4.144441 6.411501 2.161825 7.541157 4.634831 8.708762 4.865529 8.613541 8.348424 2.585308 3.993870 1.103979 7.863491 6.349868 6.015443 5.638258 5.615957 9.687603 9.531032 8.428529 9.401431 7.921174 2.280312 4.644495 1.798253 0.000000 5.162973 2.559828 4.620702 5.303377 6.662500 2.960853 3.099792 4.972115 2.178222 6.090599 4.289393 7.515635 4.937113 7.278964 7.450418 3.250137 4.490260 1.104104 6.322507 6.431378 5.236795 4.068453 5.067123 8.560399 8.187321 7.498636 8.504445 7.242965 3.441097 5.365441 1.753271 1.797150 0.000000 5.748842 5.758564 5.469316 4.323650 4.889181 6.359846 5.699693 3.034090 7.165191 2.177556 6.609368 4.382453 7.575241 3.138301 6.373063 8.055375 8.243056 7.463934 1.107460 8.201241 6.414810 3.091929 6.273328 5.227071 3.289476 6.690279 6.819905 7.028847 8.808955 9.108156 7.840266 8.339361 6.683461 0.000000 5.818369 5.178426 5.173485 4.142013 4.919138 5.308802 5.012283 2.754537 5.919296 2.182311 5.542966 4.594866 6.316335 3.407236 6.423250 6.636675 6.818712 6.302663 1.104675 7.009095 6.075651 2.567232 5.430993 5.535999 3.721838 6.885900 6.998891 6.819649 7.323164 7.610575 6.878055 7.068334 5.550963 1.779810 0.000000 6.623752 6.564296 5.987342 4.638905 4.919700 6.507789 6.208983 3.446621 7.315462 2.180962 6.422914 4.102175 7.132049 2.701849 6.412690 7.933204 7.857882 7.892622 1.104102 7.494286 6.764075 3.775185 6.058710 4.793431 2.480527 6.999050 6.717480 6.945982 8.705614 8.581833 8.437790 8.689734 7.228453 1.781779 1.787140 0.000000 1.001944 1.999690 1.985386 2.970115 4.068992 3.812848 2.332059 3.407977 4.737254 4.705216 4.657790 5.183583 6.043258 5.449998 4.518234 6.087644 6.636245 4.750147 5.619772 7.118513 2.777360 3.137271 4.466138 6.095036 6.493121 4.021524 5.525876 4.813248 6.890139 7.732296 4.290106 5.831929 4.534536 5.618773 5.637728 6.656345 0.000000 6.317958 6.265750 4.905193 4.651375 4.465522 4.094174 5.020727 5.284658 4.927993 5.714119 2.669028 4.937481 2.179718 5.531154 4.513249 4.638173 3.473153 6.430504 6.809435 1.103300 4.431378 5.802404 2.394190 5.232677 6.186264 5.388018 4.926227 3.703573 5.599846 3.830826 6.866940 6.998370 6.842594 7.772081 6.762200 7.039387 6.852131 0.000000 7.537791 6.910719 6.078600 5.837726 5.902419 4.553281 5.787054 6.144061 4.919552 6.490951 3.321622 6.237663 2.178794 6.515556 6.188204 4.186667 2.843253 6.398440 7.286955 1.105666 5.774003 6.455957 3.563214 6.615952 7.064981 7.047886 6.637831 5.430420 4.925091 2.754232 7.055203 6.723485 6.824146 8.327283 7.015897 7.428346 7.899191 1.783642 0.000000 7.266351 6.866372 5.892921 6.009816 6.010181 4.505217 5.699759 6.666037 4.924408 7.268502 3.252933 6.649420 2.179164 7.238013 5.885054 4.242119 2.922028 6.407156 8.290780 1.106616 5.304226 6.991847 3.461160 6.969026 7.930075 6.601797 6.368077 4.916673 5.007766 2.896944 6.834439 6.745452 7.052359 9.249675 8.086660 8.580254 7.717617 1.784485 1.779444 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4377560 0.2376001 0.2140385</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= 238 238 238 238 238 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11662 LenP2D= 37232.</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= 240 RedAO= T EigKep= 5.30D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-846.819506441746</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.966530523073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147024081326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.129082165860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162551642787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.148450903949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.980631261911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.117199012270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.968748108321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.227417939181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110218926911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.228397094188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000979155007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.228724549472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000327455284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.228748165669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023616197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.228903830539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155664870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.228908871254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005040714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.228906640063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002231190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.228909532408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002892345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.228909601952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.228909604039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.228909604121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.228909604093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.228909604152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-847.228909604</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.439664571554e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.012925173720e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.801465009408e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194310 IEndB=      194310 NGot=   402653184 MDV=   402533355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402533355 LenY=   402475314</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.57446601e-01 -1.16630204e+00 -3.94100065e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013069409 0.028353737 -0.000366204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005289163 0.037334515 0.067782120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009088939 -0.001586111 -0.010196526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004481815 -0.002407557 -0.003446915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002561529 -0.005497621 -0.006029358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004225219 0.000884326 0.004900599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004787543 -0.035143172 -0.066207451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000651590 0.002694016 0.002653044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009049674 0.001433762 0.003126764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002471862 -0.001914227 0.005109101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005032490 -0.001523738 -0.003636295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001006248 -0.001302006 -0.005651853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000041829 -0.005526498 -0.002636962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004012608 -0.003361449 0.002505633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004200522 0.003172887 -0.011351391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002797865 0.004634995 0.001437763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002317336 -0.005589944 -0.002645174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000112404 0.014708849 0.011196345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004647340 -0.001057957 0.011176454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002986242 -0.011304689 -0.002853395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001549056 -0.007456930 0.010041669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001083367 0.000512393 0.003381041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001696463 -0.001679046 -0.000066123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000758719 -0.002181004 -0.004320039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003682315 -0.003605112 0.001801977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001463339 0.003278503 -0.001543339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002915179 -0.003210615 -0.000251566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005090115 0.000195189 -0.001197863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003931585 0.002577097 0.000592293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003246569 -0.003577387 -0.001611061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001298192 0.004022313 -0.002917917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004877154 -0.001829689 -0.001474571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000625809 0.000354067 -0.001724749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003273057 0.003109078 0.001960769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002726850 0.001229887 0.002655053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002400253 -0.003708101 -0.001019932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001722895 -0.000554551 0.002465691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003952450 0.000653839 0.000272608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002078798 -0.003782935 0.001879737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002760264 -0.001349116 -0.003789975</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067782120</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011054590</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247824211983</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247834892158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010680175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247834879124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247834898374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247834898802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247834899218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247834899197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247834899215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-847.247834899</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.428844666033e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.977011317728e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.784203670203e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194310 IEndB=      194310 NGot=   402653184 MDV=   402533355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402533355 LenY=   402475314</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-18.768481 -18.744011 -9.996566 -9.956334 -9.933430 -9.928978 -9.927773 -9.920502 -9.918781 -9.915019 -9.913418 -9.911961 -9.911898 -9.901582 -9.900840 -9.900342 -9.898745 -9.891510 -9.889927 -9.888905 -0.966957 -0.909727 -0.796544 -0.780697 -0.726121 -0.718259 -0.706885 -0.684517 -0.658682 -0.649698 -0.631105 -0.602822 -0.589263 -0.576705 -0.548953 -0.532784 -0.511562 -0.490125 -0.462687 -0.441858 -0.439456 -0.429789 -0.426508 -0.408261 -0.400740 -0.393190 -0.388027 -0.381278 -0.373875 -0.369128 -0.366364 -0.364367 -0.359992 -0.358711 -0.352850 -0.349001 -0.335689 -0.331013 -0.326857 -0.318569 -0.312169 -0.310252 -0.304340 -0.297617 -0.295157 -0.275274 -0.244472 -0.228597 -0.223246 -0.215160 -0.208797 -0.201737 -0.104403 -0.044664 -0.040687 -0.030233 -0.015337 0.066271 0.067659 0.086819 0.087899 0.095345 0.098165 0.103109 0.108624 0.114574 0.124019 0.125963 0.133762 0.137427 0.142687 0.149160 0.150903 0.153224 0.160887 0.161084 0.162660 0.170315 0.171451 0.176865 0.178307 0.179348 0.188504 0.194431 0.199962 0.210567 0.215281 0.225685 0.231686 0.239356 0.248211 0.250523 0.255860 0.258772 0.261487 0.268926 0.271835 0.279938 0.282194 0.285768 0.290523 0.305943 0.311307 0.322515 0.328612 0.337060 0.341110 0.350956 0.354298 0.356370 0.364876 0.372223 0.374020 0.379613 0.383190 0.387869 0.390259 0.401464 0.407750 0.410884 0.412420 0.416541 0.422146 0.429598 0.434554 0.440877 0.444493 0.448934 0.458790 0.473385 0.480846 0.485399 0.498970 0.514112 0.530076 0.538105 0.559120 0.562581 0.575523 0.586989 0.590882 0.614721 0.628430 0.637100 0.638414 0.651440 0.670320 0.684790 0.699587 0.715030 0.737678 0.744116 0.751264 0.766857 0.803529 0.808901 0.830309 0.847695 0.865995 0.883131 0.888304 0.904735 0.910800 0.943371 0.958207 0.968359 0.973869 0.980601 0.986243 1.011199 1.023504 1.033825 1.050126 1.061807 1.068422 1.076626 1.085435 1.089607 1.102090 1.106000 1.113047 1.119302 1.133165 1.152827 1.173458 1.187471 1.195283 1.212871 1.241859 1.273944 1.281070 1.297979 1.349187 1.360103 1.370146 1.400556 1.456233 1.482645 1.739872 1.765187 22.294152 22.372629 22.515351 22.554204 22.570381 22.587656 22.611181 22.624025 22.638853 22.644746 22.652629 22.658599 22.694910 22.702051 22.715042 22.724376 22.798821 22.811629 41.554799 41.560861</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">29.116714 29.117872 15.954498 15.956898 15.955441 15.953111 15.955503 15.954568 15.952700 15.954291 15.955464 15.953929 15.955974 15.955909 15.954506 15.955022 15.953142 15.955645 15.956019 15.955475 2.516955 2.621420 1.498288 1.496295 1.548995 1.530551 1.555103 1.638820 1.418028 1.396973 1.654385 1.540901 1.534398 1.540098 1.401600 1.426210 1.457427 1.670229 1.330963 1.302740 1.197729 1.278398 1.355656 1.554997 1.396992 1.338633 1.210536 1.101762 1.013041 1.007305 0.972870 1.362896 1.196633 1.365567 1.365533 1.264075 1.501482 1.327756 1.203061 1.463831 1.263745 1.397236 1.272176 1.345852 1.435640 2.196749 1.317345 1.642075 1.249646 1.856005 1.641190 1.842758 1.786138 1.440636 1.470847 1.446143 1.684252 1.483050 1.318240 1.510542 1.133008 1.254941 1.362011 1.161262 1.314605 1.195124 1.170474 1.123275 1.068716 1.243428 1.273911 1.073121 1.202284 1.271135 1.355538 1.173820 1.723859 1.071854 0.954907 1.149524 1.044795 1.051203 1.348983 1.286404 1.129190 1.336689 1.716957 1.315652 1.236017 1.435831 1.579099 1.527363 1.591539 1.199759 1.417899 1.451640 1.644127 1.488724 1.661222 1.272748 1.601801 1.431675 1.434680 1.440260 1.481655 1.694269 1.529512 1.671671 2.067597 1.619207 2.348417 1.885457 2.209315 2.219731 2.123593 2.065811 1.814478 2.132922 1.886979 1.891553 1.828202 1.507843 1.987338 1.938748 2.288352 1.699651 1.892139 1.950919 2.148053 1.935327 2.274687 2.033030 2.005801 2.205330 1.961459 1.864303 2.160822 2.326562 2.428556 1.889822 2.452140 2.491621 3.102245 2.457249 3.359566 2.200564 2.229182 1.999639 2.440340 2.280601 2.365993 2.352255 2.249177 2.580647 2.392077 2.419225 2.456653 2.593161 2.716809 2.667146 2.901846 3.046068 2.947305 2.975899 2.964167 3.035011 3.020355 2.944840 2.865823 2.911611 2.774788 2.638739 2.717939 2.598999 2.695575 2.653749 2.697481 2.607490 2.735032 2.728944 2.899943 2.807689 2.907097 2.766340 2.942634 2.820325 2.683746 2.837848 2.910183 2.789326 2.653228 2.745855 2.783752 2.764035 2.768649 2.881943 2.940576 3.011636 5.222872 5.050861 57.412281 57.409846 57.415193 57.416894 57.410242 57.409002 57.411288 57.390709 57.394978 57.390104 57.391780 57.391935 57.390053 57.395152 57.398140 57.399529 57.384670 57.386929 105.846062 105.841332</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.428844666033D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10988.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-26T08:20:01.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.413900 -0.171862 -0.397016 0.435020 0.270075 0.239296 0.011437 -0.565162 0.295040 0.477111 -0.601359 -0.420847 0.479791 -0.441224 -0.877077 -0.415194 -0.377556 -0.850507 -0.833812 -0.831626 0.270677 0.272364 0.273975 0.238709 0.238615 0.248836 0.235485 0.243896 0.242161 0.238281 0.239622 0.228173 0.270792 0.237255 0.232399 0.224540 0.358801 0.231138 0.234993 0.228656</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="67">-9.92898 -9.92777 -9.92050 -9.91878 -9.91502 -9.91342 -9.91196 -9.91190 -9.90158 -9.90084 -9.90034 -9.89874 -9.89151 -9.88993 -9.88891 -0.96696 -0.90973 -0.79654 -0.78070 -0.72612 -0.71826 -0.70689 -0.68452 -0.65868 -0.64970 -0.63111 -0.60282 -0.58926 -0.57671 -0.54895 -0.53278 -0.51156 -0.49013 -0.46269 -0.44186 -0.43946 -0.42979 -0.42651 -0.40826 -0.40074 -0.39319 -0.38803 -0.38128 -0.37388 -0.36913 -0.36636 -0.36437 -0.35999 -0.35871 -0.35285 -0.34900 -0.33569 -0.33101 -0.32686 -0.31857 -0.31217 -0.31025 -0.30434 -0.29762 -0.29516 -0.27527 -0.24447 -0.22860 -0.22325 -0.21516 -0.20880 -0.20174</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.10440 -0.04466 -0.04069 -0.03023 -0.01534 0.06627 0.06766 0.08682 0.08790 0.09534 0.09817 0.10311 0.10862 0.11457 0.12402 0.12596 0.13376 0.13743 0.14269 0.14916 0.15090 0.15322 0.16089 0.16108 0.16266 0.17032 0.17145 0.17687 0.17831 0.17935 0.18850 0.19443 0.19996 0.21057 0.21528 0.22568 0.23169 0.23936 0.24821 0.25052 0.25586 0.25877 0.26149 0.26893 0.27184 0.27994 0.28219 0.28577 0.29052 0.30594 0.31131 0.32251 0.32861 0.33706 0.34111 0.35096 0.35430 0.35637 0.36488 0.37222 0.37402 0.37961 0.38319 0.38787 0.39026 0.40146 0.40775 0.41088 0.41242 0.41654 0.42215 0.42960 0.43455 0.44088 0.44449 0.44893 0.45879 0.47338 0.48085 0.48540 0.49897 0.51411 0.53008 0.53810 0.55912 0.56258 0.57552 0.58699 0.59088 0.61472 0.62843 0.63710 0.63841 0.65144 0.67032 0.68479 0.69959 0.71503 0.73768 0.74412 0.75126 0.76686 0.80353 0.80890 0.83031 0.84770 0.86600 0.88313 0.88830 0.90474 0.91080 0.94337 0.95821 0.96836 0.97387 0.98060 0.98624 1.01120 1.02350 1.03382 1.05013 1.06181 1.06842 1.07663 1.08544 1.08961 1.10209 1.10600 1.11305 1.11930 1.13316 1.15283 1.17346 1.18747 1.19528 1.21287 1.24186 1.27394 1.28107 1.29798 1.34919 1.36010 1.37015 1.40056 1.45623 1.48265 1.73987 1.76519 22.29415 22.37263 22.51535 22.55420 22.57038 22.58766 22.61118 22.62403 22.63885 22.64475 22.65263 22.65860 22.69491 22.70205 22.71504 22.72438 22.79882 22.81163 41.55480 41.56086</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.444257 -0.247309 -0.330782 0.398266 0.270942 0.232990 0.012622 -0.526957 0.321998 0.452689 -0.545327 -0.407013 0.436870 -0.420591 -0.848628 -0.413106 -0.358022 -0.788609 -0.817825 -0.815648 0.233143 0.253786 0.249931 0.229557 0.230072 0.267419 0.231509 0.216760 0.235158 0.235765 0.249110 0.210596 0.249810 0.237361 0.227244 0.221528 0.363501 0.230577 0.231592 0.233277</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.32069570e-01 -1.59250971e+00 1.49092405e-01</array>
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               <property dictRef="cc:forces">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.0489 -7.7694 1.7205 -3.2060 1.4617 6.3861</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-44.0233 -38.5443 51.9020 -15.4124 -40.0125 40.4590 11.6798 -15.1332 22.4465 1.8094</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-847.2478349</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.879E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.465E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.497244,-5.7763956,1.2791517,-2.3835742,1.0867682,4.7478892</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H20O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8320696 -1.5925097 0.1490924</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.28904922"
                        y3="2.74512167"
                        z3="-1.22710721">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002720 -0.000014688 -0.000008995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000008561 0.000005538 -0.000006541</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000007221 -0.000002843 0.000007660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000013926 -0.000003045 0.000000025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003202 0.000007971 0.000012739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006739 0.000011140 -0.000004297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000020607 0.000011414 -0.000000341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001712 0.000005762 -0.000000104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007003 -0.000003920 0.000005178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002664 0.000000368 0.000000868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000028488 0.000007353 -0.000004363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003313 -0.000003455 -0.000005881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001774 0.000001031 -0.000001950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005462 -0.000026578 -0.000005909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012117 0.000006149 0.000013047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007236 0.000007348 -0.000008868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004749 0.000002609 0.000003187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001396 -0.000012614 -0.000002121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000793 -0.000001808 0.000000291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001775 0.000003750 -0.000001482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001988 0.000000245 -0.000002827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001186 0.000002174 -0.000001035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001644 0.000003567 -0.000000178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001423 -0.000001461 -0.000004044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000256 0.000001513 -0.000000376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003252 -0.000002232 -0.000002384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000837 -0.000000396 0.000002246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002875 -0.000006196 0.000004000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001595 -0.000006458 0.000000997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000389 -0.000004924 0.000001895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000574 -0.000001722 0.000005603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003620 0.000007277 -0.000001192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000538 -0.000000811 -0.000000944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005663 0.000006597 -0.000003045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003593 0.000008374 0.000000894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000737 -0.000001277 0.000006003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001560 -0.000000571 0.000002695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000616 -0.000000743 0.000001257</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.5815137"
                        y3="2.68781248"
                        z3="0.60732795"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.62605344"
                        y3="1.44910022"
                        z3="-1.06217733"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.62291625"
                        y3="0.38706593"
                        z3="-0.57963629"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.34494346"
                        y3="-0.3952076"
                        z3="-1.5299387"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.66007498"
                        y3="0.60494382"
                        z3="-0.03458101"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5789544"
                        y3="1.62398131"
                        z3="-0.09511627"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.88145395"
                        y3="0.23489051"
                        z3="0.80357467"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.8667894"
                        y3="0.83148239"
                        z3="0.7128117"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.83368516"
                        y3="-0.69238202"
                        z3="1.2914237"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.49842663"
                        y3="-0.61603462"
                        z3="-0.75589481"/>
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                        x3="3.29162504"
                        y3="-1.32711695"
                        z3="-1.03889859"/>
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                        id="a13"
                        x3="-2.48086424"
                        y3="-1.6259835"
                        z3="-0.76680533"/>
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                        id="a14"
                        x3="3.53094292"
                        y3="-1.48170138"
                        z3="0.34444407"/>
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                        id="a15"
                        x3="2.14484643"
                        y3="-0.23057801"
                        z3="-3.0285356"/>
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                  <atom elementType="C"
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                        x3="-3.67133437"
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                        z3="-0.03029501"/>
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                        x3="-3.14594215"
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                        z3="1.51405758"/>
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                        x3="3.1140963"
                        y3="-0.81627782"
                        z3="2.77927404"/>
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                        id="a20"
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                        x3="3.85598992"
                        y3="-1.93786692"
                        z3="-1.75426049"/>
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                        x3="4.26991167"
                        y3="-2.2153912"
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                        x3="2.2894653"
                        y3="0.82019141"
                        z3="-3.33881854"/>
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                        id="a27"
                        x3="2.86518836"
                        y3="-0.85221391"
                        z3="-3.58705011"/>
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                        id="a28"
                        x3="1.1294159"
                        y3="-0.5306185"
                        z3="-3.35635135"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.78095615"
                        y3="-0.03260066"
                        z3="1.24562846"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.46012782"
                        y3="-2.15152902"
                        z3="-0.01712559"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.05208239"
                        y3="2.99752267"
                        z3="0.89585335"/>
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                        id="a32"
                        x3="-4.16162881"
                        y3="2.04763621"
                        z3="1.94482218"/>
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                        id="a33"
                        x3="-2.41472611"
                        y3="2.217743"
                        z3="2.33101213"/>
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                        id="a34"
                        x3="3.82726212"
                        y3="-0.03855708"
                        z3="3.11544839"/>
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                        id="a35"
                        x3="2.19362332"
                        y3="-0.6944082"
                        z3="3.3777596"/>
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                        id="a36"
                        x3="3.55557707"
                        y3="-1.79731236"
                        z3="3.0276828"/>
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                        id="a37"
                        x3="1.01671676"
                        y3="3.29092118"
                        z3="-0.43222942"/>
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                        id="a38"
                        x3="-1.26643664"
                        y3="-2.98613989"
                        z3="-1.96108856"/>
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                        id="a39"
                        x3="-2.43240703"
                        y3="-3.80102618"
                        z3="-0.88505346"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.00311939"
                        y3="-3.00543346"
                        z3="-2.37090076"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H20O2/c1-11-5-7-13(3)15(9-11)17(19)18(20)16-10-12(2)6-8-14(16)4/h5-10,17,19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,18,14,17,12,16,8,11,10,13,5,9,4,6,3,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:40OO1CC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s4;s6;s8;s6;s5;s11;s10s12;s5;s9;s13s16;s9;s10;s13;s3;s8;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;s20;s20;s20;/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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275159</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H20O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.28905"
                        y3="2.74512"
                        z3="-1.22711"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.58151"
                        y3="2.68781"
                        z3="0.60733"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.62605"
                        y3="1.4491"
                        z3="-1.06218"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.62292"
                        y3="0.38707"
                        z3="-0.57964"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.34494"
                        y3="-0.39521"
                        z3="-1.52994"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.66008"
                        y3="0.60494"
                        z3="-0.03458"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.57895"
                        y3="1.62398"
                        z3="-0.09512"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.88145"
                        y3="0.23489"
                        z3="0.80358"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.86679"
                        y3="0.83148"
                        z3="0.71281"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.83369"
                        y3="-0.69238"
                        z3="1.29142"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.49843"
                        y3="-0.61604"
                        z3="-0.7559"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.29163"
                        y3="-1.32712"
                        z3="-1.0389"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.48086"
                        y3="-1.62598"
                        z3="-0.76681"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.53094"
                        y3="-1.4817"
                        z3="0.34444"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.14485"
                        y3="-0.23058"
                        z3="-3.02854"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.8515"
                        y3="-0.1890"
                        z3="0.68582"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.67133"
                        y3="-1.38886"
                        z3="-0.0303"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.14594"
                        y3="2.08754"
                        z3="1.51406"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.1141"
                        y3="-0.81628"
                        z3="2.77927"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.28225"
                        y3="-2.91975"
                        z3="-1.53567"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.24074"
                        y3="1.17985"
                        z3="-2.06163"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.33339"
                        y3="0.85753"
                        z3="1.52245"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.56506"
                        y3="-0.79472"
                        z3="-1.29935"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.85599"
                        y3="-1.93787"
                        z3="-1.75426"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.26991"
                        y3="-2.21539"
                        z3="0.68932"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.28946"
                        y3="0.82019"
                        z3="-3.33882"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.86519"
                        y3="-0.85221"
                        z3="-3.58705"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.12942"
                        y3="-0.53062"
                        z3="-3.35635"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.78096"
                        y3="-0.0326"
                        z3="1.24563"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.46013"
                        y3="-2.15153"
                        z3="-0.01713"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.05208"
                        y3="2.99752"
                        z3="0.89585"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.16163"
                        y3="2.04764"
                        z3="1.94482"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.41473"
                        y3="2.21774"
                        z3="2.33101"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.82726"
                        y3="-0.03856"
                        z3="3.11545"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.19362"
                        y3="-0.69441"
                        z3="3.37776"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.55558"
                        y3="-1.79731"
                        z3="3.02768"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.01672"
                        y3="3.29092"
                        z3="-0.43223"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.26644"
                        y3="-2.98614"
                        z3="-1.96109"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.43241"
                        y3="-3.80103"
                        z3="-0.88505"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.00312"
                        y3="-3.00543"
                        z3="-2.3709"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <formula concise="C18H20O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</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/C18H20O2/c1-11-5-7-13(3)15(9-11)17(19)18(20)16-10-12(2)6-8-14(16)4/h5-10,17,19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,18,14,17,12,16,8,11,10,13,5,9,4,6,3,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:40OO1CC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s4;s6;s8;s6;s5;s11;s10s12;s5;s9;s13s16;s9;s10;s13;s3;s8;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;s20;s20;s20;/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-18564.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=000275159-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000275159</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000183 0.000051 0.089007 0.027337</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.347010e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1502.6753676665</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.289049"
                                 y3="2.745122"
                                 z3="-1.227107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.581514"
                                 y3="2.687812"
                                 z3="0.607328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.626053"
                                 y3="1.4491"
                                 z3="-1.062177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.622916"
                                 y3="0.387066"
                                 z3="-0.579636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.344943"
                                 y3="-0.395208"
                                 z3="-1.529939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.660075"
                                 y3="0.604944"
                                 z3="-0.034581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.578954"
                                 y3="1.623981"
                                 z3="-0.095116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.881454"
                                 y3="0.234891"
                                 z3="0.803575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.866789"
                                 y3="0.831482"
                                 z3="0.712812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.833685"
                                 y3="-0.692382"
                                 z3="1.291424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.498427"
                                 y3="-0.616035"
                                 z3="-0.755895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.291625"
                                 y3="-1.327117"
                                 z3="-1.038899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.480864"
                                 y3="-1.625984"
                                 z3="-0.766805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.530943"
                                 y3="-1.481701"
                                 z3="0.344444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.144846"
                                 y3="-0.230578"
                                 z3="-3.028536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.851497"
                                 y3="-0.189002"
                                 z3="0.685821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.671334"
                                 y3="-1.388862"
                                 z3="-0.030295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.145942"
                                 y3="2.087537"
                                 z3="1.514058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.114096"
                                 y3="-0.816278"
                                 z3="2.779274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.282253"
                                 y3="-2.91975"
                                 z3="-1.535671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.240739"
                                 y3="1.179845"
                                 z3="-2.061629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.333386"
                                 y3="0.857526"
                                 z3="1.522451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.565055"
                                 y3="-0.794723"
                                 z3="-1.299346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.85599"
                                 y3="-1.937867"
                                 z3="-1.75426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.269912"
                                 y3="-2.215391"
                                 z3="0.689318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.289465"
                                 y3="0.820191"
                                 z3="-3.338819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.865188"
                                 y3="-0.852214"
                                 z3="-3.58705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.129416"
                                 y3="-0.530619"
                                 z3="-3.356351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.780956"
                                 y3="-0.032601"
                                 z3="1.245628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.460128"
                                 y3="-2.151529"
                                 z3="-0.017126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.052082"
                                 y3="2.997523"
                                 z3="0.895853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.161629"
                                 y3="2.047636"
                                 z3="1.944822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.414726"
                                 y3="2.217743"
                                 z3="2.331012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.827262"
                                 y3="-0.038557"
                                 z3="3.115448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.193623"
                                 y3="-0.694408"
                                 z3="3.37776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.555577"
                                 y3="-1.797312"
                                 z3="3.027683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.016717"
                                 y3="3.290921"
                                 z3="-0.432229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.266437"
                                 y3="-2.98614"
                                 z3="-1.961089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.432407"
                                 y3="-3.801026"
                                 z3="-0.885053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.003119"
                                 y3="-3.005433"
                                 z3="-2.370901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C18H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20O2/c1-11-5-7-13(3)15(9-11)17(19)18(20)16-10-12(2)6-8-14(16)4/h5-10,17,19H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,18,14,17,12,16,8,11,10,13,5,9,4,6,3,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:40OO1CC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s4;s6;s8;s6;s5;s11;s10s12;s5;s9;s13s16;s9;s10;s13;s3;s8;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.620580 0.000000 1.465073 2.404137 0.000000 2.468018 3.400269 1.534437 0.000000 3.326904 4.757843 2.564148 1.427008 0.000000 3.834033 2.431806 2.644794 3.335054 4.390509 0.000000 2.455157 1.274822 1.554938 2.571566 3.832103 1.486917 0.000000 3.282662 3.481601 2.555654 1.415370 2.461125 3.658124 2.964932 0.000000 4.969537 2.946111 3.966356 4.693120 5.804899 1.437385 2.552448 4.786436 0.000000 4.532696 4.853585 3.872857 2.476295 2.878762 4.861607 4.351337 1.415830 5.928942 0.000000 4.391974 3.689785 2.978591 3.283300 3.926755 1.427310 2.509927 3.818327 2.474837 4.792133 0.000000 4.541901 5.816436 3.848792 2.435967 1.416256 5.409330 4.957932 2.796992 6.756782 2.458252 4.850807 0.000000 5.790569 4.909644 4.381360 4.574758 5.038412 2.487345 3.825010 4.995875 2.894364 5.775149 1.409006 5.786621 0.000000 5.036059 5.862273 4.359652 2.826089 2.469894 5.607532 5.170080 2.424521 6.813038 1.416321 5.220602 1.412376 6.115351 0.000000 3.582224 5.400884 2.999103 2.578954 1.520834 4.913175 4.411738 3.869252 6.343669 4.398843 4.311254 2.544829 5.334771 3.855330 0.000000 6.220417 4.356031 5.078123 5.648224 6.583918 2.439602 3.821820 5.749807 1.418367 6.731404 2.792461 7.436004 2.460422 7.502535 7.053673 0.000000 6.567159 5.154883 5.252270 5.611130 6.279480 2.832039 4.317897 5.845115 2.475768 6.674376 2.417702 7.035900 1.419821 7.212617 6.645225 1.408881 0.000000 5.255050 2.785459 4.612216 5.478792 6.751278 2.608480 3.064923 5.404794 1.515782 6.597989 3.895676 7.721381 4.408503 7.660826 7.348555 2.523175 3.840106 0.000000 5.662637 5.536563 5.106764 3.867031 4.397524 5.721045 5.277840 2.554946 6.538835 1.519104 5.814885 3.856283 6.673371 2.558309 5.917191 7.300377 7.366382 7.015767 0.000000 6.703744 6.239368 5.269658 5.205706 5.271080 3.881217 5.061810 5.723660 4.412380 6.255114 2.555296 5.818194 1.518035 6.276628 5.390686 3.854159 2.557210 5.926190 7.222460 0.000000 2.060455 3.173861 1.104477 2.176055 2.681634 2.837698 2.176310 3.434280 4.180384 4.633742 2.820430 4.079061 4.117811 4.868106 2.559263 5.115527 5.101851 5.007899 5.972858 4.842396 0.000000 3.335424 2.802542 2.744191 2.173460 3.451040 3.383630 2.619355 1.097650 4.277577 2.169444 3.921914 3.894596 5.094803 3.418909 4.749097 5.355201 5.701272 4.645146 2.748118 6.057456 3.760771 0.000000 3.996676 3.970356 2.551417 2.588788 2.946332 2.181231 2.701942 3.386412 3.462846 4.274810 1.094738 3.901955 2.155207 4.466675 3.263728 3.886964 3.407706 4.783685 5.492882 2.742327 2.264795 3.781077 0.000000 5.366327 6.831211 4.731069 3.430987 2.171032 6.312698 5.925221 3.893866 7.677988 3.445654 5.604797 1.096934 6.420908 2.172165 2.732513 8.271510 7.741710 8.712797 4.728774 6.220121 4.783790 4.991451 4.589048 0.000000 6.096304 6.898149 5.456550 3.922960 3.455962 6.606290 6.234390 3.423692 7.759928 2.178264 6.157947 2.175502 6.931138 1.096957 4.719939 8.370397 8.016507 8.613378 2.767913 6.955398 5.943868 4.331295 5.417563 2.493877 0.000000 3.027461 5.225189 2.888869 2.871407 2.179982 5.153949 4.404034 4.203389 6.557652 4.901347 4.804411 3.302255 5.946013 4.517344 1.105127 7.411316 7.166406 7.395960 6.386635 6.175687 2.440869 4.954536 3.862083 3.545661 5.418747 0.000000 4.581962 6.481076 4.084698 3.481895 2.170533 5.934758 5.494293 4.628943 7.360653 4.881193 5.206953 2.626872 6.093667 4.036846 1.103296 7.988187 7.460872 8.414103 6.371289 5.914306 3.652931 5.601485 4.123525 2.349351 4.703065 1.786061 0.000000 3.910197 5.384824 3.071790 2.965777 2.198095 4.483851 4.265734 4.296109 5.863707 4.953031 3.698003 3.268048 4.575991 4.513067 1.108416 6.423811 5.903086 6.989586 6.454955 4.545581 2.322012 5.076540 2.678106 3.461394 5.391531 1.780648 1.780323 0.000000 7.118646 5.044144 6.062767 6.672128 7.655958 3.432972 4.711547 6.682415 2.166695 7.643309 3.888636 8.488899 3.446619 8.485263 8.140909 1.096239 2.167645 2.690783 8.080722 4.723851 6.133954 6.184993 4.983126 9.339497 9.326964 8.469667 9.082404 7.507245 0.000000 7.648155 6.233202 6.318694 6.615460 7.189037 3.929217 5.415170 6.825263 3.459753 7.552557 3.416898 7.862147 2.180757 8.027242 7.508950 2.171653 1.097283 4.694815 8.183619 2.763925 6.113607 6.707422 4.319329 8.498300 8.758809 8.088373 8.251838 6.709752 2.487435 0.000000 4.839017 2.506566 4.445242 5.554022 6.820775 2.920244 2.997499 5.655124 2.181644 6.958026 4.266136 7.917600 4.946467 7.981461 7.268392 3.291978 4.525660 1.104111 7.490935 6.443529 4.784697 4.919811 5.038386 8.893966 8.990480 7.155791 8.362474 6.929210 3.506137 5.415613 0.000000 6.344881 3.875041 5.685261 6.526204 7.770259 3.501024 4.144441 6.411501 2.161826 7.541157 4.634831 8.708762 4.865529 8.613541 8.348424 2.585308 3.993870 1.103979 7.863491 6.349867 6.015443 5.638258 5.615957 9.687603 9.531032 8.428529 9.401430 7.921174 2.280312 4.644494 1.798254 0.000000 5.162973 2.559828 4.620701 5.303377 6.662500 2.960853 3.099792 4.972115 2.178222 6.090598 4.289393 7.515635 4.937113 7.278964 7.450418 3.250136 4.490260 1.104103 6.322507 6.431378 5.236795 4.068452 5.067123 8.560398 8.187321 7.498636 8.504445 7.242964 3.441097 5.365441 1.753271 1.797150 0.000000 5.748841 5.758564 5.469316 4.323649 4.889181 6.359846 5.699692 3.034090 7.165190 2.177555 6.609368 4.382453 7.575240 3.138301 6.373063 8.055375 8.243056 7.463933 1.107460 8.201241 6.414809 3.091928 6.273328 5.227070 3.289476 6.690279 6.819905 7.028846 8.808955 9.108156 7.840265 8.339361 6.683460 0.000000 5.818369 5.178426 5.173485 4.142013 4.919139 5.308802 5.012283 2.754537 5.919295 2.182311 5.542967 4.594867 6.316335 3.407237 6.423250 6.636674 6.818711 6.302663 1.104676 7.009095 6.075651 2.567232 5.430993 5.535999 3.721839 6.885901 6.998891 6.819649 7.323164 7.610575 6.878055 7.068334 5.550963 1.779810 0.000000 6.623752 6.564296 5.987341 4.638905 4.919700 6.507789 6.208983 3.446621 7.315461 2.180962 6.422915 4.102175 7.132048 2.701849 6.412691 7.933204 7.857882 7.892621 1.104102 7.494286 6.764075 3.775185 6.058710 4.793431 2.480527 6.999051 6.717480 6.945981 8.705614 8.581833 8.437790 8.689734 7.228453 1.781778 1.787140 0.000000 1.001944 1.999690 1.985386 2.970114 4.068992 3.812848 2.332059 3.407976 4.737254 4.705216 4.657791 5.183583 6.043258 5.449998 4.518234 6.087644 6.636245 4.750147 5.619772 7.118513 2.777360 3.137270 4.466137 6.095036 6.493121 4.021525 5.525876 4.813248 6.890139 7.732296 4.290106 5.831929 4.534536 5.618772 5.637727 6.656344 0.000000 6.317959 6.265749 4.905193 4.651375 4.465522 4.094175 5.020727 5.284659 4.927993 5.714120 2.669028 4.937481 2.179718 5.531155 4.513249 4.638173 3.473153 6.430504 6.809436 1.103300 4.431379 5.802405 2.394191 5.232677 6.186265 5.388018 4.926227 3.703573 5.599846 3.830826 6.866940 6.998370 6.842594 7.772081 6.762201 7.039388 6.852131 0.000000 7.537791 6.910718 6.078600 5.837725 5.902419 4.553281 5.787054 6.144061 4.919552 6.490951 3.321621 6.237663 2.178793 6.515556 6.188204 4.186667 2.843253 6.398440 7.286955 1.105666 5.774004 6.455957 3.563215 6.615952 7.064981 7.047885 6.637830 5.430420 4.925090 2.754231 7.055203 6.723485 6.824146 8.327283 7.015896 7.428346 7.899191 1.783642 0.000000 7.266351 6.866371 5.892921 6.009815 6.010180 4.505217 5.699759 6.666037 4.924407 7.268501 3.252932 6.649419 2.179164 7.238012 5.885053 4.242120 2.922028 6.407156 8.290779 1.106616 5.304226 6.991847 3.461159 6.969026 7.930075 6.601796 6.368076 4.916672 5.007766 2.896944 6.834439 6.745452 7.052358 9.249675 8.086660 8.580254 7.717616 1.784484 1.779445 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H20O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.131091"
                                 y3="-2.046886"
                                 z3="-2.12053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.842566"
                                 y3="-2.619359"
                                 z3="-0.494371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.559803"
                                 y3="-0.897119"
                                 z3="-1.414764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.602089"
                                 y3="-0.256001"
                                 z3="-0.488964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.440719"
                                 y3="0.789938"
                                 z3="-0.977903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.715965"
                                 y3="-0.372605"
                                 z3="-0.173515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.714123"
                                 y3="-1.361029"
                                 z3="-0.653362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.782947"
                                 y3="-0.751489"
                                 z3="0.824449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.981554"
                                 y3="-0.78619"
                                 z3="0.368062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.770199"
                                 y3="-0.228803"
                                 z3="1.69434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.416026"
                                 y3="1.019053"
                                 z3="-0.276172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.4226"
                                 y3="1.315903"
                                 z3="-0.10323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.31582"
                                 y3="2.021153"
                                 z3="0.137912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.584509"
                                 y3="0.824367"
                                 z3="1.210917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.324404"
                                 y3="1.319245"
                                 z3="-2.398902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.881781"
                                 y3="0.232593"
                                 z3="0.772338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.565361"
                                 y3="1.601313"
                                 z3="0.665429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.40618"
                                 y3="-2.232889"
                                 z3="0.52411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.964005"
                                 y3="-0.797552"
                                 z3="3.089561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.970519"
                                 y3="3.495129"
                                 z3="0.025693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.260543"
                                 y3="-0.181088"
                                 z3="-2.200647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.144326"
                                 y3="-1.570112"
                                 z3="1.180616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.439055"
                                 y3="1.32686"
                                 z3="-0.662481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.076307"
                                 y3="2.120791"
                                 z3="-0.461123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.353876"
                                 y3="1.257365"
                                 z3="1.861994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.407849"
                                 y3="0.50242"
                                 z3="-3.138591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.124167"
                                 y3="2.050024"
                                 z3="-2.607718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.35776"
                                 y3="1.829151"
                                 z3="-2.583786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.854198"
                                 y3="-0.062848"
                                 z3="1.183262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.292877"
                                 y3="2.353196"
                                 z3="0.996222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.342904"
                                 y3="-2.784002"
                                 z3="-0.430527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.441204"
                                 y3="-2.288017"
                                 z3="0.904184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.740505"
                                 y3="-2.778062"
                                 z3="1.215997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.592889"
                                 y3="-1.708758"
                                 z3="3.063522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.000704"
                                 y3="-1.079967"
                                 z3="3.550648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.462374"
                                 y3="-0.072514"
                                 z3="3.756635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.767869"
                                 y3="-2.856807"
                                 z3="-1.655783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.927594"
                                 y3="3.642876"
                                 z3="-0.302557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.094064"
                                 y3="4.011814"
                                 z3="0.995369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.628131"
                                 y3="4.007532"
                                 z3="-0.702035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C18H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20O2/c1-11-5-7-13(3)15(9-11)17(19)18(20)16-10-12(2)6-8-14(16)4/h5-10,17,19H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,18,14,17,12,16,8,11,10,13,5,9,4,6,3,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:40OO1CC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s4;s6;s8;s6;s5;s11;s10s12;s5;s9;s13s16;s9;s10;s13;s3;s8;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4377560 0.2376001 0.2140385</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= 12880 NPrTT= 65460 LenC2= 11662 LenP2D= 37232.</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= 240 RedAO= T EigKep= 5.30D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-846.859567902871</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.994873253627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135305350756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.115812338686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120939085059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.226291146305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.889521192380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.159427900887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.933136754581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.245370715565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085942814678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247041801656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001671086091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247590490402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000548688747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247630711374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040220972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247639767210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009055836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247794004884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154237674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247798757848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004752964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247795583060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003174788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247799141583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003558523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247799278860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247799279558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247799279674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.247799279718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-847.247799280</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.428847470503e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.977012453978e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.784204539981e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194710 IEndB=      194710 NGot=   402653184 MDV=   402532955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402532955 LenY=   402474914</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652540 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 810000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 4.67D+02 1.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.69D+02 2.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 4.51D-01 5.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.41D-04 9.93D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.40D-08 7.04D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 6.55D-13 7.65D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.24D-15 2.48D-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 564 with 123 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 201.99 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">222.674 -12.123 213.115 7.944 -7.552 170.176</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">374.150 -29.046 443.873 27.520 -13.875 311.269</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">PT5231.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-26T08:42:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.76846 -18.74399 -9.99656 -9.95633 -9.93343 -9.92896 -9.92776 -9.92050 -9.91877 -9.91502 -9.91341 -9.91196 -9.91189 -9.90158 -9.90082 -9.90033 -9.89874 -9.89151 -9.88992 -9.88891 -0.96695 -0.90971 -0.79655 -0.78069 -0.72612 -0.71826 -0.70688 -0.68451 -0.65868 -0.64970 -0.63110 -0.60282 -0.58926 -0.57670 -0.54895 -0.53278 -0.51156 -0.49012 -0.46268 -0.44186 -0.43945 -0.42979 -0.42650 -0.40825 -0.40073 -0.39318 -0.38802 -0.38128 -0.37387 -0.36913 -0.36636 -0.36436 -0.35999 -0.35871 -0.35284 -0.34900 -0.33568 -0.33101 -0.32685 -0.31856 -0.31216 -0.31025 -0.30433 -0.29761 -0.29515 -0.27526 -0.24446 -0.22858 -0.22324 -0.21515 -0.20879 -0.20173</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.10440 -0.04466 -0.04068 -0.03022 -0.01533 0.06628 0.06766 0.08682 0.08790 0.09535 0.09817 0.10311 0.10863 0.11457 0.12404 0.12597 0.13376 0.13743 0.14269 0.14916 0.15090 0.15323 0.16089 0.16108 0.16267 0.17030 0.17145 0.17686 0.17831 0.17935 0.18851 0.19443 0.19997 0.21057 0.21528 0.22567 0.23169 0.23937 0.24821 0.25051 0.25591 0.25878 0.26149 0.26894 0.27187 0.28000 0.28222 0.28584 0.29051 0.30599 0.31134 0.32256 0.32865 0.33709 0.34113 0.35099 0.35431 0.35638 0.36489 0.37223 0.37405 0.37963 0.38319 0.38789 0.39026 0.40149 0.40778 0.41089 0.41245 0.41661 0.42219 0.42960 0.43458 0.44090 0.44454 0.44895 0.45882 0.47339 0.48085 0.48543 0.49897 0.51413 0.53013 0.53815 0.55911 0.56258 0.57554 0.58704 0.59087 0.61475 0.62845 0.63711 0.63841 0.65148 0.67035 0.68479 0.69962 0.71504 0.73769 0.74413 0.75126 0.76687 0.80354 0.80891 0.83036 0.84771 0.86601 0.88315 0.88832 0.90473 0.91081 0.94339 0.95821 0.96837 0.97388 0.98061 0.98629 1.01123 1.02352 1.03385 1.05015 1.06181 1.06842 1.07663 1.08544 1.08961 1.10212 1.10603 1.11305 1.11931 1.13320 1.15284 1.17348 1.18747 1.19529 1.21293 1.24189 1.27396 1.28107 1.29802 1.34920 1.36010 1.37012 1.40059 1.45624 1.48264 1.73988 1.76521 22.29416 22.37264 22.51536 22.55421 22.57039 22.58766 22.61118 22.62403 22.63885 22.64475 22.65263 22.65860 22.69492 22.70206 22.71505 22.72439 22.79883 22.81164 41.55482 41.56088</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.444310 -0.247366 -0.330572 0.397935 0.270972 0.233173 0.012723 -0.526648 0.321868 0.452766 -0.545539 -0.406835 0.437103 -0.420864 -0.848689 -0.413216 -0.358095 -0.788588 -0.817815 -0.815694 0.233119 0.253670 0.250038 0.229487 0.230169 0.267432 0.231512 0.216781 0.235187 0.235763 0.249108 0.210600 0.249810 0.237348 0.227239 0.221520 0.363467 0.230584 0.231588 0.233271</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O 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="20">-0.080844 -0.247366 -0.097453 0.397935 0.270972 0.233173 0.012723 -0.272978 0.321868 0.452766 -0.295501 -0.177348 0.437103 -0.190694 -0.132965 -0.178029 -0.122332 -0.079070 -0.131708 -0.120252</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">7.16009246e-01 1.43816119e+00 8.18642211e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.22674317e+02 -1.21229702e+01 2.13114865e+02 7.94367502e+00 -7.55218781e+00 1.70175910e+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">-23.8328 -8.4558 -4.0298 -0.0006 -0.0006 0.0005 7.2794 12.6257 21.7673</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="114">-22.8227 11.1741 21.5405 28.0344 31.1049 83.9532 112.7110 120.0109 127.3520 145.4213 161.9974 181.7303 193.9245 208.0352 258.1668 283.2643 300.8111 312.8975 321.1842 358.3411 364.8665 391.9692 417.6009 445.7371 449.1852 456.6609 464.7486 466.7005 484.3876 519.1800 552.5223 621.1436 666.9177 680.4131 711.0317 734.1975 741.0804 748.0051 779.7055 815.6025 822.5384 836.0594 883.2893 899.8176 904.9169 928.1125 954.6809 958.2061 972.5563 993.9963 998.3603 1011.4933 1013.1125 1023.3625 1041.0009 1046.0477 1049.5249 1051.4386 1103.8569 1155.0576 1163.5865 1189.3404 1211.4174 1223.6089 1226.4103 1247.0420 1266.8446 1277.5946 1291.3071 1304.3654 1366.6113 1369.9595 1384.0656 1394.7429 1396.8099 1400.1153 1401.4401 1405.6046 1410.7049 1451.7933 1459.4951 1469.8300 1471.2773 1472.5163 1475.5321 1478.5640 1485.2268 1493.6136 1498.2906 1548.9775 1574.8816 1584.1337 1623.4803 1624.1319 2967.3809 2974.7146 2978.1730 2989.0709 3033.3767 3047.5705 3055.5403 3057.2994 3073.9805 3082.8485 3084.6954 3085.9242 3088.3345 3112.6115 3112.7895 3117.5400 3137.8395 3141.5755 3147.6314 3387.6554</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">1.2760 2.1653 3.8866 1.6617 1.7513 6.7887 3.5816 3.0817 4.0721 3.9093 3.8676 1.0709 3.7994 1.0608 4.1595 3.0206 2.9922 3.1878 3.5247 4.4366 3.6386 5.3040 2.7384 2.6081 3.6325 2.4980 2.2544 3.0723 2.8700 3.4289 3.9656 4.5497 5.5912 5.9984 3.9253 3.4139 3.6017 4.0777 5.1276 2.8907 1.2876 1.6104 3.1903 1.7445 1.4482 2.4217 2.5826 1.4458 1.3513 1.9678 1.9496 1.3954 1.3780 3.1983 1.5971 1.5835 1.5538 1.5564 2.6048 1.5015 1.4126 2.2172 1.7656 1.7598 1.5909 3.4188 3.6258 1.6943 1.4754 1.3782 2.6833 4.9260 1.6098 2.8739 1.2406 1.2719 1.2389 1.2531 2.5862 1.0478 1.1293 1.0828 1.0495 1.0536 1.0627 1.1247 1.1090 2.8663 3.0827 6.2369 6.1419 5.8506 6.1087 6.3901 1.0406 1.0382 1.0376 1.0365 1.0830 1.0933 1.0957 1.0973 1.0955 1.0997 1.0992 1.0990 1.1013 1.0877 1.0903 1.0874 1.0968 1.0954 1.0918 1.0638</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0004 0.0002 0.0011 0.0008 0.0010 0.0282 0.0268 0.0262 0.0389 0.0487 0.0598 0.0208 0.0842 0.0270 0.1633 0.1428 0.1595 0.1839 0.2142 0.3357 0.2854 0.4801 0.2814 0.3053 0.4318 0.3069 0.2869 0.3943 0.3967 0.5445 0.7133 1.0342 1.4652 1.6362 1.1692 1.0842 1.1654 1.3442 1.8366 1.1329 0.5133 0.6632 1.4665 0.8322 0.6987 1.2291 1.3868 0.7821 0.7531 1.1455 1.1449 0.8412 0.8333 1.9735 1.0197 1.0209 1.0084 1.0138 1.8700 1.1802 1.1268 1.8478 1.5266 1.5524 1.4098 3.1325 3.4285 1.6294 1.4495 1.3815 2.9526 5.4470 1.8169 3.2939 1.4261 1.4690 1.4336 1.4587 3.0324 1.3012 1.4173 1.3783 1.3385 1.3460 1.3632 1.4487 1.4413 3.7675 4.0772 8.8168 8.9753 8.6504 9.4862 9.9311 5.3984 5.4125 5.4222 5.4561 5.8713 5.9825 6.0270 6.0433 6.0993 6.1577 6.1624 6.1662 6.1889 6.2091 6.2241 6.2268 6.3630 6.3695 6.3730 7.1929</array>
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                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H20O2/c1-11-5-7-13(3)15(9-11)17(19)18(20)16-10-12(2)6-8-14(16)4/h5-10,17,19H,1-4H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
