<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000034180</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.0513" y3="2.0159" z3="0.3966"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.2817"
                        y3="-2.5528"
                        z3="-1.2627"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.2056"
                        y3="0.9990"
                        z3="-0.2577"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.4911"
                        y3="-0.2465"
                        z3="-0.8481"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.2713"
                        y3="2.2382"
                        z3="-0.3306"/>
                  <atom elementType="C" id="a6" x3="2.7052" y3="0.6906" z3="1.1723"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0426"
                        y3="-0.3049"
                        z3="-0.3894"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.6717"
                        y3="-0.4952"
                        z3="1.1967"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.2621"
                        y3="-1.5198"
                        z3="-0.5797"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.2495"
                        y3="-1.6408"
                        z3="0.3224"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.5712"
                        y3="0.8120"
                        z3="0.1971"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9199"
                        y3="3.4732"
                        z3="0.3210"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9289"
                        y3="2.6271"
                        z3="-1.7844"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.7392"
                        y3="-1.4560"
                        z3="-0.5924"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.8995"
                        y3="0.7517"
                        z3="0.6343"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.0063"
                        y3="-2.9236"
                        z3="0.5029"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.6464"
                        y3="-0.4088"
                        z3="0.4533"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.0689"
                        y3="-1.5098"
                        z3="-0.1690"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.0646"
                        y3="-0.4649"
                        z3="0.9094"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.0440"
                        y3="0.0040"
                        z3="-0.1760"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.4902"
                        y3="-0.0884"
                        z3="0.2839"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.0966"
                        y3="1.2046"
                        z3="-0.8700"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.4673"
                        y3="-0.1246"
                        z3="-1.9400"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.8585"
                        y3="0.4801"
                        z3="1.8374"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.2310"
                        y3="1.5510"
                        z3="1.5990"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.7766"
                        y3="-0.8351"
                        z3="2.2340"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6631"
                        y3="-0.1580"
                        z3="0.8687"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.0569"
                        y3="-2.3734"
                        z3="-1.2201"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.2970"
                        y3="4.3637"
                        z3="0.1731"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.0053"
                        y3="3.3602"
                        z3="1.4069"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.9111"
                        y3="3.6763"
                        z3="-0.0972"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.8345"
                        y3="2.8382"
                        z3="-2.3627"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.3624"
                        y3="1.8496"
                        z3="-2.3057"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.2899"
                        y3="3.5181"
                        z3="-1.8058"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.3516"
                        y3="1.6235"
                        z3="1.1025"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.0723"
                        y3="-2.7650"
                        z3="0.3099"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.6581"
                        y3="-3.7097"
                        z3="-0.1753"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.8893"
                        y3="-3.2923"
                        z3="1.5271"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.6627"
                        y3="-2.4061"
                        z3="-0.3343"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.3136"
                        y3="-1.4892"
                        z3="1.2162"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.1888"
                        y3="0.1491"
                        z3="1.8110"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.9763"
                        y3="-3.2321"
                        z3="-1.3018"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.8223"
                        y3="1.0407"
                        z3="-0.4574"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.9185"
                        y3="-0.6027"
                        z3="-1.0812"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.7560"
                        y3="-1.1202"
                        z3="0.5351"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.6605"
                        y3="0.5355"
                        z3="1.1671"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.1631"
                        y3="0.2529"
                        z3="-0.5088"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
               </bondArray>
               <formula concise="C 19 H 26 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.20209999999986</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/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,12,13,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47OOCCCCC3CC3C3C3CCC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s2;s20;s20;s21;s21;s21;/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-7436.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=000034180.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000034180</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">5 11 14 42 4 5 6 22 7 9 23 12 13 8 24 25 11 14 10 26 27 10 28 16 15 29 30 31 32 33 34 18 17 35 36 37 38 18 19 39 20 40 41 21 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4376 1.3699 1.3644 0.9723 1.5525 1.5537 1.5458 1.1005 1.5205 1.5125 1.0989 1.5396 1.5434 1.53 1.0971 1.0949 1.4029 1.4062 1.5017 1.0966 1.0973 1.3429 1.0867 1.5003 1.3997 1.0968 1.0951 1.0948 1.095 1.0942 1.0967 1.3965 1.3919 1.088 1.0949 1.0951 1.0948 1.3903 1.4908 1.0878 1.5353 1.0979 1.0979 1.5204 1.0969 1.0969 1.0947 1.0947 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">5 14 4 4 4 5 5 6 3 3 3 7 7 9 1 1 1 3 3 12 3 3 3 8 8 24 4 4 11 6 6 6 10 10 26 4 4 10 8 8 9 1 1 7 5 5 5 29 29 30 5 5 5 32 32 33 2 2 7 11 11 17 10 10 10 36 36 37 15 15 18 14 14 17 17 17 17 20 20 40 19 19 19 21 21 43 20 20 20 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">11 42 5 6 22 6 22 22 7 9 23 9 23 23 3 12 13 12 13 13 8 24 25 24 25 25 11 14 14 10 26 27 26 27 27 10 28 28 9 16 16 7 15 15 29 30 31 30 31 31 32 33 34 33 34 34 7 18 18 17 35 35 36 37 38 37 38 38 18 19 19 17 39 39 20 40 41 40 41 41 21 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">116.6064 109.9881 110.1983 109.9058 108.1138 113.3834 108.1656 106.876 110.7634 111.9179 107.387 113.5614 106.4614 106.3039 111.301 105.5133 109.0978 111.5058 112.2463 106.8573 111.934 110.467 111.0351 109.2178 107.4256 106.5673 120.8193 121.1659 117.9563 113.8518 108.4058 109.1348 109.9479 108.3249 106.9516 124.7399 117.4156 117.6421 121.944 116.1303 121.9214 124.1743 115.062 120.7624 110.7908 111.6998 111.6257 105.1764 108.1836 109.1058 111.2577 112.6186 110.6326 108.2737 108.3575 105.4474 122.8562 115.9284 121.1397 120.3004 119.6205 120.0715 110.2467 112.2646 110.2789 107.7222 108.5262 107.6768 119.7073 120.1368 120.1515 120.0461 120.3601 119.5893 112.2761 109.6555 109.7444 109.7443 109.7309 105.4644 111.9863 109.9436 109.9678 109.1055 108.9558 106.7338 110.9563 110.9406 110.2926 108.3175 108.1116 108.12</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="137">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">11 11 11 5 5 42 42 5 5 5 6 6 6 22 22 22 4 4 4 6 6 6 22 22 22 4 4 4 5 5 5 22 22 22 3 3 9 9 23 23 3 3 7 7 23 23 1 1 1 3 3 3 13 13 13 1 1 1 3 3 3 12 12 12 3 3 3 24 24 24 25 25 25 4 4 14 14 4 4 11 11 6 6 26 26 27 27 4 4 28 28 8 8 8 9 9 9 1 1 7 7 2 2 7 7 11 11 35 35 15 15 19 19 15 15 15 18 18 18 17 17 17 40 40 40 41 41 41 19 19 19 43 43 43 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">5 5 5 11 11 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">3 12 13 7 15 7 18 7 9 23 7 9 23 7 9 23 1 12 13 1 12 13 1 12 13 8 24 25 8 24 25 8 24 25 11 14 11 14 11 14 10 28 10 28 10 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 26 27 10 26 27 10 26 27 1 15 1 15 2 18 2 18 9 16 9 16 9 16 8 16 8 16 36 37 38 36 37 38 17 35 17 35 17 39 17 39 18 19 18 19 14 39 14 39 20 40 41 20 40 41 21 43 44 21 43 44 21 43 44 45 46 47 45 46 47 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">-45.5321 -166.6353 78.8713 15.9542 -164.4585 -179.3644 -2.4991 -42.1617 -169.994 73.7051 83.4986 -44.3337 -160.6346 -160.1868 71.9809 -44.32 59.2038 176.7322 -63.4049 -64.4602 53.0682 172.9311 177.197 -65.2746 54.5884 58.7737 -63.1676 178.823 -177.4025 60.6562 -57.3531 -58.3166 179.7421 61.7328 14.3566 -168.4827 141.2872 -41.5521 -102.0838 75.0769 15.5996 -159.0944 -110.7243 74.5817 132.5546 -42.1394 -64.8278 52.0749 174.5353 174.2025 -68.8948 53.5655 51.2063 168.109 -69.4307 178.0711 -60.155 57.5682 -58.0827 63.6912 -178.5856 64.4515 -173.7745 -56.0514 -42.219 -164.9205 78.9303 80.4354 -42.2661 -158.4153 -164.3566 72.9419 -43.2073 0.3769 -179.1881 -176.8727 3.5623 -3.3958 179.8982 173.8438 -2.8622 12.0568 -168.6873 133.9091 -46.8349 -109.5429 69.7131 1.434 -177.779 176.1171 -3.0959 -58.9843 -179.0902 60.8393 120.2718 0.1659 -119.9046 178.3145 -0.6785 -2.0828 178.9242 -176.2698 2.9559 0.6536 179.8794 -0.2173 -179.4533 178.7712 -0.4649 0.923 -178.3087 -179.841 0.9272 89.2329 -148.493 -33.0874 -89.9997 32.2744 147.68 178.5868 -59.9466 57.2937 56.363 177.8296 -64.9301 -59.0852 62.3814 179.6217 -60.2953 60.1626 179.9339 177.7571 -61.785 57.9863 61.5795 -177.9626 -58.1913</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">282</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 15931 NPrTT= 79920 LenC2= 14103 LenP2D= 44543.</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= 262 RedAO= T EigKep= 3.42D-04 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 282</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="135">0.00059 0.00196 0.00239 0.00297 0.00323 0.00496 0.00521 0.00680 0.01108 0.01146 0.01260 0.01425 0.01570 0.01675 0.01690 0.01843 0.02104 0.02137 0.02151 0.02171 0.02198 0.02448 0.02865 0.03393 0.03567 0.03834 0.04109 0.04137 0.04641 0.04821 0.04859 0.04993 0.05311 0.05379 0.05455 0.05476 0.05559 0.05591 0.05601 0.05611 0.05732 0.05745 0.06470 0.07075 0.07103 0.07243 0.07978 0.08302 0.08339 0.09063 0.09368 0.09469 0.11126 0.12190 0.12515 0.12886 0.13594 0.15469 0.15854 0.15978 0.15996 0.15999 0.16000 0.16000 0.16000 0.16002 0.16010 0.16011 0.16040 0.16069 0.16126 0.16219 0.16614 0.17574 0.17712 0.20215 0.21682 0.21955 0.22091 0.22297 0.22957 0.23884 0.24201 0.24842 0.24978 0.25719 0.25805 0.27149 0.27565 0.28191 0.28638 0.28975 0.29521 0.30219 0.30671 0.31381 0.31970 0.32442 0.33657 0.33831 0.33908 0.33919 0.33937 0.33972 0.34007 0.34030 0.34036 0.34052 0.34081 0.34129 0.34153 0.34234 0.34247 0.34254 0.34260 0.34277 0.34295 0.34337 0.34379 0.34675 0.34749 0.34957 0.35105 0.35828 0.36294 0.40052 0.43468 0.44391 0.46885 0.47030 0.47604 0.49090 0.50836 0.53332 0.54862</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.44343657D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00032296 0.00000009</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="278">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000019 0.000003 0.001831 0.000323</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.418640e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">5 11 14 42 4 5 6 22 7 9 23 12 13 8 24 25 11 14 10 26 27 10 28 16 15 29 30 31 32 33 34 18 17 35 36 37 38 18 19 39 20 40 41 21 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.5078 1.4052 1.4154 0.9893 1.5619 1.5561 1.5494 1.1098 1.5406 1.5298 1.1121 1.5365 1.546 1.5416 1.1062 1.1046 1.4227 1.4202 1.5199 1.1095 1.1122 1.3601 1.0947 1.5168 1.4153 1.1037 1.1014 1.1052 1.1058 1.1025 1.1038 1.4121 1.4096 1.0948 1.1089 1.1039 1.1087 1.4174 1.5217 1.0992 1.5552 1.1085 1.1074 1.5433 1.1075 1.1079 1.1067 1.1065 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">5 14 4 4 4 5 5 6 3 3 3 7 7 9 1 1 1 3 3 12 3 3 3 8 8 24 4 4 11 6 6 6 10 10 26 4 4 10 8 8 9 1 1 7 5 5 5 29 29 30 5 5 5 32 32 33 2 2 7 11 11 17 10 10 10 36 36 37 15 15 18 14 14 17 17 17 17 20 20 40 19 19 19 21 21 43 20 20 20 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">11 42 5 6 22 6 22 22 7 9 23 9 23 23 3 12 13 12 13 13 8 24 25 24 25 25 11 14 14 10 26 27 26 27 27 10 28 28 9 16 16 7 15 15 29 30 31 30 31 31 32 33 34 33 34 34 7 18 18 17 35 35 36 37 38 37 38 38 18 19 19 17 39 39 20 40 41 40 41 41 21 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">115.9704 109.8187 110.6428 110.2899 107.3965 112.9244 107.3593 107.9959 111.07 110.894 108.2824 113.3111 107.1487 105.8048 107.9842 103.5722 108.455 113.834 112.3541 110.1213 110.985 109.1553 110.5565 109.7864 109.1772 107.0991 121.451 122.8938 115.6488 112.3182 109.8279 110.1467 109.4624 109.2889 105.5722 125.2289 115.1167 119.6452 121.6818 116.4051 121.913 122.4738 115.1251 122.4011 109.9126 111.3381 110.4142 107.7309 108.501 108.8588 110.1812 112.0084 109.8449 108.2813 108.4656 107.9621 117.1625 120.2483 122.5826 120.4441 118.3544 121.195 111.1251 111.8006 111.0683 108.0259 106.504 108.0995 118.3572 120.9287 120.6296 120.3061 119.9417 119.7519 112.8661 110.1059 109.825 108.5472 108.5385 106.757 112.4206 108.8986 109.0848 109.9792 109.9623 106.3008 111.106 111.008 111.3556 107.5939 107.8214 107.7874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="136">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">11 11 11 5 5 42 42 5 5 5 6 6 6 22 22 22 4 4 4 6 6 6 22 22 22 4 4 4 5 5 5 22 22 22 3 3 9 9 23 23 3 3 7 7 23 23 1 1 1 3 3 3 13 13 13 1 1 1 3 3 3 12 12 12 3 3 3 24 24 24 25 25 25 4 4 14 14 4 4 11 11 6 6 26 26 27 27 4 4 28 28 8 8 8 9 9 9 1 1 7 7 2 2 7 7 11 11 35 35 15 15 19 19 15 15 15 18 18 18 17 17 17 40 40 40 41 41 41 19 19 19 43 43 43 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">5 5 5 11 11 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">3 12 13 7 15 7 18 7 9 23 7 9 23 7 9 23 1 12 13 1 12 13 1 12 13 8 24 25 8 24 25 8 24 25 11 14 11 14 11 14 10 28 10 28 10 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 26 27 10 26 27 10 26 27 1 15 1 15 2 18 2 18 9 16 9 16 9 16 8 16 8 16 36 37 38 36 37 38 17 35 17 35 17 39 17 39 18 19 18 19 14 39 14 39 20 40 41 20 40 41 21 43 44 21 43 44 21 43 44 45 46 47 45 46 47 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">-50.5849 -171.6102 71.4122 17.4263 -162.5933 -179.6201 -0.5286 -42.0964 -169.0379 75.2945 83.5695 -43.372 -159.0396 -158.9781 74.0804 -41.5872 63.1228 177.5244 -56.4386 -61.0482 53.3535 179.3904 -179.9725 -65.5709 60.466 62.4509 -58.6835 -176.2442 -173.1849 65.6808 -51.88 -54.6305 -175.7649 66.6744 8.7043 -172.2525 134.308 -46.6489 -109.3754 69.6678 11.8724 -167.0176 -113.8253 67.2846 129.0681 -49.8219 -66.2987 52.9933 174.0358 176.7081 -63.9998 57.0426 49.5036 168.7956 -70.1619 -179.505 -58.9056 61.0616 -60.2183 60.3811 -179.6517 67.8053 -171.5953 -51.6281 -46.8413 -168.9063 75.2286 73.921 -48.144 -164.0091 -168.9529 68.9821 -46.883 4.7922 -175.1868 -174.3165 5.7045 -5.2762 175.6552 173.8183 -5.2503 14.6238 -165.3322 136.8963 -43.0597 -107.9322 72.1118 3.1008 -176.9457 -178.0556 1.898 -56.847 -177.6334 61.5259 123.1971 2.4107 -118.43 177.5272 -1.5574 -2.4924 178.423 -177.465 2.3479 1.5757 -178.6113 -1.4929 -178.1716 177.5653 0.8867 1.9407 -177.8726 178.6297 -1.1836 91.3948 -147.1392 -29.8593 -85.2085 36.2576 153.5375 -179.5195 -57.3835 58.2349 58.1364 -179.7277 -64.1093 -57.5385 64.5974 -179.7841 -59.6762 60.0135 -179.886 178.8022 -61.508 58.5924 62.0714 -178.2389</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="0.0513" y3="2.0159" z3="0.3966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.2817"
                                 y3="-2.5528"
                                 z3="-1.2627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.2056"
                                 y3="0.9990"
                                 z3="-0.2577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.4911"
                                 y3="-0.2465"
                                 z3="-0.8481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.2713"
                                 y3="2.2382"
                                 z3="-0.3306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="2.7052" y3="0.6906" z3="1.1723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.0426"
                                 y3="-0.3049"
                                 z3="-0.3894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.6717"
                                 y3="-0.4952"
                                 z3="1.1967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.2621"
                                 y3="-1.5198"
                                 z3="-0.5797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.2495"
                                 y3="-1.6408"
                                 z3="0.3224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.5712"
                                 y3="0.8120"
                                 z3="0.1971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.9199"
                                 y3="3.4732"
                                 z3="0.3210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.9289"
                                 y3="2.6271"
                                 z3="-1.7844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.7392"
                                 y3="-1.4560"
                                 z3="-0.5924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.8995"
                                 y3="0.7517"
                                 z3="0.6343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.0063"
                                 y3="-2.9236"
                                 z3="0.5029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.6464"
                                 y3="-0.4088"
                                 z3="0.4533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.0689"
                                 y3="-1.5098"
                                 z3="-0.1690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.0646"
                                 y3="-0.4649"
                                 z3="0.9094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.0440"
                                 y3="0.0040"
                                 z3="-0.1760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.4902"
                                 y3="-0.0884"
                                 z3="0.2839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.0966"
                                 y3="1.2046"
                                 z3="-0.8700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.4673"
                                 y3="-0.1246"
                                 z3="-1.9400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.8585"
                                 y3="0.4801"
                                 z3="1.8374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.2310"
                                 y3="1.5510"
                                 z3="1.5990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.7766"
                                 y3="-0.8351"
                                 z3="2.2340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.6631"
                                 y3="-0.1580"
                                 z3="0.8687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.0569"
                                 y3="-2.3734"
                                 z3="-1.2201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.2970"
                                 y3="4.3637"
                                 z3="0.1731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.0053"
                                 y3="3.3602"
                                 z3="1.4069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.9111"
                                 y3="3.6763"
                                 z3="-0.0972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.8345"
                                 y3="2.8382"
                                 z3="-2.3627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.3624"
                                 y3="1.8496"
                                 z3="-2.3057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.2899"
                                 y3="3.5181"
                                 z3="-1.8058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.3516"
                                 y3="1.6235"
                                 z3="1.1025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.0723"
                                 y3="-2.7650"
                                 z3="0.3099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.6581"
                                 y3="-3.7097"
                                 z3="-0.1753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.8893"
                                 y3="-3.2923"
                                 z3="1.5271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.6627"
                                 y3="-2.4061"
                                 z3="-0.3343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.3136"
                                 y3="-1.4892"
                                 z3="1.2162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.1888"
                                 y3="0.1491"
                                 z3="1.8110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.9763"
                                 y3="-3.2321"
                                 z3="-1.3018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.8223"
                                 y3="1.0407"
                                 z3="-0.4574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.9185"
                                 y3="-0.6027"
                                 z3="-1.0812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.7560"
                                 y3="-1.1202"
                                 z3="0.5351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.6605"
                                 y3="0.5355"
                                 z3="1.1671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.1631"
                                 y3="0.2529"
                                 z3="-0.5088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,12,13,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47OOCCCCC3CC3C3C3CCC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s2;s20;s20;s21;s21;s21;/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"
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                            size="3">0.4844974 0.1973058 0.1570470</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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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.6740 1.5476 -0.1250</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.9053 2.3611 -6.2664 7.6740 1.5476 -0.1250</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">15.6799 -35.6791 0.6609 -9.5323 -3.4248 4.7429 5.1167 -1.8344 -14.9994 -11.6754</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6824.6775 -2293.9962 -695.9202 16.1212 16.5494 71.4763 50.1592 1.1986 14.8872 -1486.9147 -1246.2658 -511.8237 8.1559 13.3414 0.3655</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="0.104919"
                                 y3="1.995742"
                                 z3="0.473239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.236854"
                                 y3="-2.447079"
                                 z3="-1.53671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.254092"
                                 y3="0.996696"
                                 z3="-0.252411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.543388"
                                 y3="-0.249887"
                                 z3="-0.869204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.341243"
                                 y3="2.253051"
                                 z3="-0.350604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.709178"
                                 y3="0.693176"
                                 z3="1.197171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.059603"
                                 y3="-0.301331"
                                 z3="-0.458019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.741927"
                                 y3="-0.451102"
                                 z3="1.223451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.308018"
                                 y3="-1.532964"
                                 z3="-0.538626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.313961"
                                 y3="-1.634527"
                                 z3="0.371175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.560064"
                                 y3="0.783372"
                                 z3="0.222892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.946144"
                                 y3="3.511652"
                                 z3="0.290345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.907331"
                                 y3="2.552454"
                                 z3="-1.803956">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
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                                 x3="-2.115719"
                                 y3="-1.488571"
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                                 x3="-5.133255"
                                 y3="0.006343"
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                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.595187"
                                 y3="-0.052194"
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                                 y3="1.197229"
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                                 id="a23"
                                 x3="1.573617"
                                 y3="-0.156145"
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                           <atom elementType="H"
                                 id="a24"
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                                 y3="1.592477"
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                           <atom elementType="H"
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                                 id="a43"
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                                 z3="-0.429848">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
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                                 y3="-0.6068"
                                 z3="-1.059807">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
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                                 y3="-1.085849"
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                           </atom>
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                                 id="a46"
                                 x3="-6.738072"
                                 y3="0.58023"
                                 z3="1.243309">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
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                                 y3="0.302078"
                                 z3="-0.431581">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,12,13,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47OOCCCCC3CC3C3C3CCC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s2;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.940224 0.000000 2.576772 6.917430 2.895323 4.305196 2.192160 2.769513 4.585264 4.182993 5.281725 5.265155 3.880511 1.101441 3.489728 5.971090 4.829941 6.668329 6.164023 6.641087 7.328334 8.107870 9.386625 3.310286 4.902273 3.009942 2.107759 4.640026 4.393956 6.310881 1.780942 0.000000 3.379356 7.085472 2.828628 4.283818 2.183294 3.347014 4.965883 4.492381 5.325093 5.417913 4.589568 1.105163 2.860209 6.374123 5.753346 6.813982 7.014089 7.266749 8.297645 8.883677 10.262757 2.649564 4.507362 4.019555 2.829864 5.234479 4.354928 6.298009 1.792660 1.794851 0.000000 3.445997 5.640600 2.830472 3.382841 2.189197 4.268396 4.020018 5.229982 4.701134 5.413292 4.054441 2.838959 1.105819 5.167100 5.243253 6.817405 6.199211 6.146094 7.537683 7.792013 9.269642 2.591644 2.938072 4.834873 4.465784 6.245767 5.245234 5.323934 3.090363 3.877929 2.730069 0.000000 2.741675 4.264282 2.858221 2.688009 2.209789 4.304627 2.710971 5.323196 4.168144 5.191880 2.786859 3.497538 1.102508 3.644910 3.823643 6.603165 4.584546 4.486764 5.905347 6.103774 7.608713 3.187605 2.262502 4.506969 4.816647 6.275416 5.680343 4.599824 3.685139 4.349917 3.890093 1.789756 0.000000 2.727083 5.928092 3.528460 4.030861 2.183352 4.765689 4.000769 6.050032 5.538134 6.322977 3.465502 2.701602 1.103762 5.089988 4.302217 7.812968 5.382045 5.698021 6.515901 6.624462 8.007185 3.791785 3.840157 4.983121 4.892455 6.925441 6.299579 6.160581 2.387384 3.679632 3.147991 1.792852 1.784481 0.000000 2.550844 5.307141 4.821311 4.745426 4.022588 5.081857 3.458611 6.369545 5.834381 6.523191 2.161785 4.753034 4.519981 3.893763 1.094765 7.828144 2.187278 3.433469 2.783353 3.529179 4.686920 5.856208 5.320567 4.320651 5.462653 6.716084 7.228651 6.323649 4.662445 4.731204 5.820468 5.616348 4.364799 4.409035 0.000000 6.960919 5.754251 4.823047 4.607743 6.374950 4.326724 5.743950 2.846666 3.264435 2.177811 6.746860 7.076377 7.186993 6.211568 7.879578 1.108905 8.186789 7.424282 9.577128 10.680144 12.067987 4.646811 5.061650 4.821769 4.974538 2.990370 2.776995 3.532109 8.155753 6.964766 6.931827 7.081051 7.126594 8.247480 8.677953 0.000000 6.795215 4.406470 4.949823 4.177362 6.442650 4.715397 5.030166 3.530672 2.649358 2.182408 6.229345 7.463768 7.091835 5.109718 7.207115 1.103855 7.227126 6.257968 8.553709 9.612983 10.963805 5.015464 4.574383 4.935786 5.630466 3.774999 3.901162 2.390591 8.465773 7.445516 7.512620 7.141347 6.765172 8.154151 8.136103 1.790457 0.000000 6.637193 5.311339 4.981504 4.612555 6.439812 4.196914 5.328666 2.880197 3.237435 2.176975 6.235329 7.218905 7.429703 5.613118 7.142069 1.108746 7.310312 6.605158 8.569445 9.818212 11.098678 5.196712 5.336452 4.274182 4.951147 2.587728 3.394080 3.470949 8.256146 6.938793 7.334242 7.585867 7.291114 8.424577 7.926744 1.776948 1.791163 0.000000 5.299636 2.687703 6.017335 4.779196 6.162091 6.469113 3.470860 6.964688 5.100007 6.145218 3.899262 7.557275 6.255544 2.179838 3.427120 6.901404 2.182582 1.099226 2.761169 3.410810 4.599052 6.891267 5.051717 5.819077 7.415577 7.360321 7.919370 4.764978 7.871443 7.733750 8.335191 7.088876 5.396148 6.681601 4.351231 7.946935 6.599901 7.059632 0.000000 5.760075 5.062802 7.257248 6.416111 7.042287 7.439416 4.908188 8.203500 6.922590 7.750423 4.581969 8.149334 7.335443 4.104702 3.400352 8.595978 2.168817 2.722759 1.108461 2.178034 2.790816 8.290461 6.899713 6.541534 8.175712 8.394982 9.241062 6.861462 8.252360 8.125647 9.122662 8.352272 6.694774 7.466031 3.753374 9.661547 8.507876 8.526851 2.544235 0.000000 4.935445 5.845394 6.890855 6.410086 6.373805 7.014486 4.906243 8.039098 7.173866 7.906746 4.085407 7.231563 6.768384 4.592650 2.689998 8.952584 2.164467 3.421861 1.107444 2.177172 2.785541 7.962793 6.972399 6.086365 7.550621 8.218885 9.037812 7.372485 7.177473 7.135761 8.285391 7.855462 6.348178 6.705847 2.515483 9.951696 9.068462 8.881701 3.763910 1.778472 0.000000 5.672858 0.989286 5.412443 3.889282 6.007332 6.014583 3.251270 6.113640 3.781284 4.935934 4.385869 7.515768 5.993096 1.982811 4.646794 5.476440 3.889932 2.479082 4.920201 5.490142 6.781772 6.016758 3.908496 5.687780 7.084468 6.659782 6.911461 3.063349 8.046039 7.811652 8.038099 6.530609 5.064646 6.714804 5.729619 6.437170 4.933136 5.873884 2.284153 4.799719 5.854944 0.000000 5.146217 5.906667 7.127663 6.558484 6.329538 7.760951 5.111075 8.896867 7.628426 8.649400 4.368048 7.285957 6.128267 4.778735 3.202232 9.836665 2.784902 3.745148 2.181890 1.107464 2.185475 8.044305 6.735651 7.088694 8.309448 9.361884 9.754762 7.727831 7.012626 7.552721 8.255756 7.164902 5.555536 5.845389 3.115984 10.772105 9.837092 10.036548 4.041081 3.088862 2.528036 5.903009 0.000000 5.946139 5.144219 7.489361 6.572762 7.007696 8.153299 5.121174 9.052883 7.401618 8.515123 4.841627 8.201747 6.755091 4.321751 3.822860 9.522010 2.794615 3.129191 2.184616 1.107872 2.185564 8.375955 6.669269 7.488909 8.886678 9.523577 9.950633 7.251748 8.112410 8.497813 9.100364 7.712513 5.955328 6.708229 4.181319 10.513368 9.332227 9.732169 2.949511 2.528330 3.089954 4.869436 1.772740 0.000000 7.639220 7.118407 9.412334 8.597865 8.929395 9.773687 7.069687 10.661837 9.274856 10.215371 6.605880 9.960415 8.932981 6.259934 5.308892 11.106247 4.258210 4.869572 2.839006 2.199235 1.106676 10.405515 8.894858 8.918372 10.439447 10.917850 11.660203 9.152933 9.828540 10.044202 10.961986 9.963117 8.257041 8.815890 5.345492 12.162586 10.955651 11.094423 4.502277 2.600906 3.145710 6.720944 3.111487 2.554575 0.000000 7.030164 7.691485 9.125219 8.586872 8.403226 9.448037 7.062581 10.530641 9.458997 10.330011 6.265005 9.215041 8.463314 6.586390 4.878904 11.381229 4.253363 5.290328 2.840095 2.197869 1.106509 10.138199 8.944054 8.584892 9.950671 10.778859 11.493779 9.537902 8.934689 9.253059 10.265786 9.540004 7.968968 8.170997 4.555944 12.390437 11.393691 11.367252 5.288432 3.156823 2.596958 7.509165 2.549422 3.110593 1.785883 0.000000 7.645729 7.655538 9.576752 8.867166 8.854975 10.144184 7.380114 11.186458 9.778103 10.814848 6.784505 9.809957 8.616161 6.741957 5.536509 11.859213 4.757493 5.482713 3.540230 2.201436 1.105422 10.502853 9.014639 9.393265 10.733258 11.572383 12.102750 9.713951 9.505247 10.032556 10.788988 9.622654 7.971068 8.311951 5.426009 12.861085 11.739050 11.977588 5.301657 3.806474 3.803473 7.364177 2.535471 2.532562 1.787597 1.787075 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4793960 0.1898180 0.1540437</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= 252 254 254 254 254 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 15931 NPrTT= 79920 LenC2= 14060 LenP2D= 44251.</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= 262 RedAO= T EigKep= 3.98D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 252 252 253 253 253 MxSgAt= 47 MxSgA2= 47.</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">-888.367635323458</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.530451599901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162816276444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.845358374741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.314906774840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.849251993219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003893618478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.857913442395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008661449176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.858655004851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000741562456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.858683648952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028644101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.858692561323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008912371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.858753081332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060520008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.858753409562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000328230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.858753539362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.858753809401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000270039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.858753827269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.858753827793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.858753827858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.858753827856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-888.858753828</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.854596625648e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.572138343935e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.046384107574e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=602845143.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227720 IEndB=      227720 NGot=   939524096 MDV=   345774546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774546 LenY=   345705461</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.94011263e-04 -2.59942386e-01 -2.62425340e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005849369 0.011348023 0.015459436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034868276 -0.013590792 -0.018101490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002031623 -0.004949624 0.006203168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002994635 0.002892525 -0.001783326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031401534 0.019015486 -0.014653685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002501736 0.001409263 -0.000709791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015911223 -0.008264065 -0.008514347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002797530 0.002350910 0.000212433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000853927 0.000734661 -0.009397500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004107460 -0.000761072 0.006331375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017065892 -0.010901501 0.002691747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004777329 0.000912403 0.006509980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005331891 -0.004111329 -0.002688425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021811523 0.014259799 0.009601217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003210522 0.007448594 0.003246014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001335094 -0.000970609 -0.003300093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004085943 0.001845507 0.008295120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002482087 0.000001482 0.001331153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005610936 -0.000460896 0.003577805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001782788 -0.000253310 0.000815796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004465679 0.000968259 -0.001226597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002490079 0.001827295 -0.004425093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000651270 0.000496989 -0.008803135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006720238 -0.000728698 0.001798210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001238798 0.007078091 0.001611021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003616706 -0.003018529 0.007125354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009458192 0.001454071 -0.000750719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006523466 -0.003342309 -0.002573077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003880091 0.003358548 -0.003765515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002409480 -0.003293141 0.005008266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005264442 -0.000425901 -0.002696961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005585871 0.000763694 -0.002425280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001625941 -0.007364999 -0.002875086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001290226 0.005466315 0.002624124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000043118 0.004557517 0.002041070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009383063 -0.000693518 0.001263606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002327833 -0.003726747 -0.004025299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002023623 -0.003383505 0.008054496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003961739 -0.007002222 -0.000943037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003690850 -0.006561090 0.000040940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002459971 0.005175926 0.003954074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008577197 -0.010642102 -0.001395561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003878020 0.005715130 -0.001887709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003377578 -0.003508777 -0.005575574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002823847 -0.006585088 0.002442178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002275629 0.003532274 0.006213585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006466236 0.001927064 -0.003934865</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034868276</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007280531</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">-888.875099366039</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.875110011514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010645474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.875109958214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.875110032401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.875110033811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.875110034916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.875110034908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.875110034927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-888.875110035</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">8.842276396773e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.531642804853e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.026957159051e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=602845143.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227720 IEndB=      227720 NGot=   939524096 MDV=   345774546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774546 LenY=   345705461</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="262">-18.786365 -18.771071 -9.959105 -9.958555 -9.949247 -9.906050 -9.905930 -9.902056 -9.900064 -9.892188 -9.891466 -9.891329 -9.889500 -9.887081 -9.882829 -9.882292 -9.882069 -9.881495 -9.879897 -9.878371 -9.873915 -0.962652 -0.949088 -0.770708 -0.760896 -0.723345 -0.714530 -0.688307 -0.670745 -0.654172 -0.646085 -0.620612 -0.606598 -0.604681 -0.556107 -0.553421 -0.539859 -0.534068 -0.520107 -0.480154 -0.461735 -0.456224 -0.434268 -0.423690 -0.413072 -0.410589 -0.401900 -0.395095 -0.382338 -0.377885 -0.372028 -0.367300 -0.364831 -0.357278 -0.353492 -0.344301 -0.337414 -0.335803 -0.333751 -0.331647 -0.326259 -0.320779 -0.314127 -0.309556 -0.304458 -0.302380 -0.298018 -0.294270 -0.288626 -0.283643 -0.278404 -0.266654 -0.262032 -0.244595 -0.238117 -0.191155 -0.187000 -0.176323 -0.021149 -0.012825 0.005936 0.035218 0.065900 0.082852 0.087894 0.092319 0.095187 0.102651 0.109036 0.113883 0.115386 0.119531 0.126893 0.132934 0.136458 0.143665 0.146973 0.148937 0.155978 0.160049 0.161514 0.167554 0.168333 0.173339 0.174928 0.177765 0.179182 0.182591 0.184765 0.187853 0.190560 0.197242 0.202292 0.209353 0.211991 0.218955 0.224410 0.228869 0.232226 0.235421 0.239627 0.244897 0.250553 0.252897 0.254517 0.262907 0.273333 0.277336 0.280721 0.286287 0.291858 0.293883 0.300228 0.306117 0.314746 0.320694 0.323696 0.328938 0.336223 0.341326 0.351802 0.354050 0.363370 0.367979 0.372909 0.375823 0.389792 0.391970 0.400137 0.405994 0.411330 0.416992 0.422807 0.424914 0.428307 0.435819 0.444065 0.449964 0.452326 0.462075 0.479446 0.480349 0.493393 0.501725 0.503444 0.515795 0.523568 0.527010 0.543016 0.547733 0.556481 0.573439 0.579898 0.586287 0.602693 0.618860 0.625087 0.639163 0.645115 0.656156 0.668828 0.676936 0.728813 0.740225 0.750339 0.763404 0.788280 0.802463 0.813490 0.819566 0.858771 0.872911 0.876645 0.891282 0.891824 0.920603 0.929184 0.943932 0.959780 0.968747 0.975219 0.998608 1.000654 1.017793 1.030322 1.031809 1.059762 1.063280 1.068107 1.077726 1.083859 1.090491 1.102418 1.109364 1.114099 1.118854 1.121156 1.136240 1.145003 1.155187 1.168132 1.177950 1.184309 1.194348 1.213332 1.238903 1.254554 1.261184 1.270861 1.297620 1.301710 1.313210 1.353471 1.378537 1.399243 1.416852 1.459938 1.506061 1.568591 1.739455 1.881882 22.340990 22.448559 22.534461 22.540876 22.591420 22.610563 22.619164 22.640459 22.654597 22.658169 22.659722 22.674947 22.680006 22.708251 22.714919 22.732472 22.749194 22.787679 22.818584 41.531232 41.622957</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">29.116868 29.115626 15.960569 15.955491 15.954834 15.955545 15.957359 15.953464 15.957370 15.956590 15.956889 15.953347 15.958908 15.956763 15.952975 15.955203 15.956829 15.955092 15.957742 15.956170 15.954415 2.570231 2.463204 1.566166 1.403958 1.473647 1.474847 1.430396 1.477519 1.665863 1.584623 1.357591 1.467392 1.449850 1.631468 1.558110 1.539039 1.422049 1.389530 1.564036 1.419366 1.220315 1.266464 1.462505 1.078731 1.164428 1.177664 1.041546 1.224735 1.148203 1.156008 1.217929 1.065562 1.154859 1.131678 1.264166 1.257384 1.140576 1.191202 1.285713 1.319888 1.401597 1.313032 1.389228 1.595555 1.341877 1.397459 1.355845 1.395073 1.631557 1.123810 1.462033 1.543846 1.638601 1.749852 1.243809 1.513896 1.740263 1.575668 1.670967 1.446786 1.512753 2.046235 1.205999 1.322705 1.077559 1.101562 1.207175 1.263831 1.133883 1.283234 1.321180 1.170197 1.066464 1.353859 1.185000 1.072058 1.223203 1.038837 1.317289 1.300507 1.249301 1.288170 1.231824 1.213753 1.275993 1.183441 1.228279 1.160119 1.315040 1.265774 1.330119 1.269929 1.249799 1.219700 1.598526 1.439044 1.531484 1.739237 1.368202 1.417744 1.758850 1.562975 1.195782 1.373807 1.399307 1.490860 1.455780 1.456563 1.581104 1.489239 1.466877 1.358162 1.377026 1.416856 1.374580 1.540686 1.479535 1.337864 1.507277 1.397089 1.704467 1.780731 1.826593 2.384157 1.954410 2.069865 2.129470 1.811307 2.296420 2.044297 2.138913 2.269569 1.738652 2.291826 1.921797 2.390251 1.914424 2.053665 2.116176 2.133558 1.957631 2.509456 1.823695 1.849690 1.888520 1.988192 1.934426 2.380514 1.998324 2.247271 2.394691 1.930254 2.079698 2.453458 1.948141 2.360520 2.865985 2.569881 2.238222 2.268311 2.035977 2.189765 2.193318 2.174496 2.256900 2.550918 2.193902 2.219426 2.572330 2.474819 2.819874 3.103692 2.919158 2.833959 2.919873 2.873428 3.014786 3.057961 3.044751 2.913063 2.859964 3.027048 2.926942 2.932435 2.809615 2.653060 2.929986 2.685648 2.754523 2.628832 2.731327 2.722233 2.723532 2.815574 2.723656 2.553165 2.916253 2.699522 2.703613 2.769247 2.717417 2.979368 2.861610 2.818119 2.800293 2.821534 3.078184 2.832211 2.664042 2.794183 2.952848 2.810894 2.924059 2.920778 2.874252 2.905694 2.988421 3.130959 5.094713 5.528456 57.408904 57.411570 57.414072 57.414624 57.409769 57.409416 57.406611 57.394356 57.392961 57.399548 57.392169 57.387744 57.392504 57.388542 57.392718 57.397747 57.391644 57.398237 57.388472 105.845399 105.839127</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.842276396773D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6425.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 07:14:32 2017</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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.255677 -0.440955 -0.179918 -0.249144 0.347209 -0.483843 0.126385 -0.538149 -0.392495 0.412142 0.207460 -0.793589 -0.772394 0.246604 -0.669579 -0.834432 0.660967 -0.744251 -0.556247 -0.377297 -0.692856 0.223038 0.245921 0.242933 0.217527 0.213630 0.212109 0.249195 0.227625 0.243711 0.211937 0.217978 0.245456 0.231952 0.261738 0.217123 0.232140 0.220785 0.220604 0.198632 0.208351 0.359164 0.219917 0.213231 0.210450 0.213606 0.221306</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="73">-9.90605 -9.90593 -9.90206 -9.90006 -9.89219 -9.89147 -9.89133 -9.88950 -9.88708 -9.88283 -9.88229 -9.88207 -9.88149 -9.87990 -9.87837 -9.87392 -0.96265 -0.94909 -0.77071 -0.76090 -0.72334 -0.71453 -0.68831 -0.67074 -0.65417 -0.64609 -0.62061 -0.60660 -0.60468 -0.55611 -0.55342 -0.53986 -0.53407 -0.52011 -0.48015 -0.46173 -0.45622 -0.43427 -0.42369 -0.41307 -0.41059 -0.40190 -0.39509 -0.38234 -0.37788 -0.37203 -0.36730 -0.36483 -0.35728 -0.35349 -0.34430 -0.33741 -0.33580 -0.33375 -0.33165 -0.32626 -0.32078 -0.31413 -0.30956 -0.30446 -0.30238 -0.29802 -0.29427 -0.28863 -0.28364 -0.27840 -0.26665 -0.26203 -0.24460 -0.23812 -0.19115 -0.18700 -0.17632</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="184">-0.02115 -0.01282 0.00594 0.03522 0.06590 0.08285 0.08789 0.09232 0.09519 0.10265 0.10904 0.11388 0.11539 0.11953 0.12689 0.13293 0.13646 0.14366 0.14697 0.14894 0.15598 0.16005 0.16151 0.16755 0.16833 0.17334 0.17493 0.17776 0.17918 0.18259 0.18476 0.18785 0.19056 0.19724 0.20229 0.20935 0.21199 0.21895 0.22441 0.22887 0.23223 0.23542 0.23963 0.24490 0.25055 0.25290 0.25452 0.26291 0.27333 0.27734 0.28072 0.28629 0.29186 0.29388 0.30023 0.30612 0.31475 0.32069 0.32370 0.32894 0.33622 0.34133 0.35180 0.35405 0.36337 0.36798 0.37291 0.37582 0.38979 0.39197 0.40014 0.40599 0.41133 0.41699 0.42281 0.42491 0.42831 0.43582 0.44407 0.44996 0.45233 0.46207 0.47945 0.48035 0.49339 0.50173 0.50344 0.51579 0.52357 0.52701 0.54302 0.54773 0.55648 0.57344 0.57990 0.58629 0.60269 0.61886 0.62509 0.63916 0.64511 0.65616 0.66883 0.67694 0.72881 0.74022 0.75034 0.76340 0.78828 0.80246 0.81349 0.81957 0.85877 0.87291 0.87664 0.89128 0.89182 0.92060 0.92918 0.94393 0.95978 0.96875 0.97522 0.99861 1.00065 1.01779 1.03032 1.03181 1.05976 1.06328 1.06811 1.07773 1.08386 1.09049 1.10242 1.10936 1.11410 1.11885 1.12116 1.13624 1.14500 1.15519 1.16813 1.17795 1.18431 1.19435 1.21333 1.23890 1.25455 1.26118 1.27086 1.29762 1.30171 1.31321 1.35347 1.37854 1.39924 1.41685 1.45994 1.50606 1.56859 1.73946 1.88188 22.34099 22.44856 22.53446 22.54088 22.59142 22.61056 22.61916 22.64046 22.65460 22.65817 22.65972 22.67495 22.68001 22.70825 22.71492 22.73247 22.74919 22.78768 22.81858 41.53123 41.62296</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="262">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="262">1.13236 0.85928 0.94333 0.93406 1.09926 1.10765 1.21230 0.29512 0.29750 0.40747 1.13230 0.85944 0.94606 0.90677 1.17833 1.04961 1.22641 0.41320 0.28147 0.46796 1.17431 0.81404 0.71700 0.62891 0.88600 0.85384 0.88072 0.12475 0.02937 0.05390 1.17428 0.81398 0.71706 0.65999 0.84623 0.87482 0.91590 0.04326 0.03302 0.15758 1.17455 0.81380 0.74523 0.50026 0.74130 0.90166 0.83537 0.00090 -0.01461 -0.04257 1.17425 0.81416 0.71896 0.65393 0.90192 0.89519 0.87216 0.15259 0.16066 0.12224 1.17426 0.81387 0.74008 0.41790 0.88535 0.88086 0.85416 -0.03864 -0.05153 0.16402 1.17426 0.81414 0.72137 0.66587 0.89292 0.87626 0.90480 0.17851 0.09897 0.20624 1.17440 0.81394 0.74470 0.57396 0.85011 0.89259 0.85402 0.12733 0.19178 0.17283 1.17445 0.81403 0.75224 0.38347 0.85117 0.86775 0.83595 0.02168 -0.15385 0.03529 1.17442 0.81378 0.76760 0.35483 0.90119 0.79907 0.83845 -0.03273 0.03161 0.15399 1.17422 0.81423 0.72430 0.71899 0.91509 0.88357 0.92340 0.21114 0.18401 0.22737 1.17422 0.81423 0.72378 0.71074 0.92003 0.93082 0.86848 0.22456 0.24099 0.14900 1.17445 0.81376 0.76690 0.39158 0.92356 0.80832 0.79567 -0.00509 0.01485 0.13561 1.17428 0.81400 0.73991 0.58474 0.88941 0.91304 0.84771 0.20603 0.20281 0.27188 1.17422 0.81430 0.72384 0.73916 0.91194 0.88943 0.92251 0.22678 0.17792 0.25149 1.17441 0.81396 0.75728 0.39092 0.89345 0.88751 0.79451 -0.14865 -0.23149 0.05743 1.17426 0.81404 0.73447 0.58167 0.89009 0.90561 0.85969 0.17528 0.25099 0.27543 1.17427 0.81416 0.72193 0.69498 0.85971 0.92376 0.88919 0.07396 0.22282 0.16458 1.17433 0.81428 0.72714 0.60359 0.84790 0.91665 0.87930 0.04870 0.20549 0.14765 1.17426 0.81437 0.72524 0.68308 0.87291 0.91579 0.91131 0.14481 0.22764 0.21744 0.51566 0.27008 0.51273 0.24792 0.51267 0.24756 0.51748 0.27664 0.51192 0.27850 0.51085 0.28155 0.51334 0.22866 0.51001 0.26363 0.51090 0.24869 0.50943 0.28451 0.50905 0.27817 0.51179 0.23773 0.50965 0.26218 0.51247 0.23069 0.50837 0.27674 0.51126 0.25856 0.50817 0.27320 0.51375 0.26723 0.51315 0.29076 0.51336 0.28316 0.48460 0.16107 0.51388 0.27096 0.51453 0.27776 0.51086 0.28058 0.51074 0.27766 0.51103 0.26927</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.288344 -0.461552 -0.162853 -0.236110 0.344092 -0.466077 0.159670 -0.533349 -0.395669 0.417825 0.197778 -0.776318 -0.756868 0.180390 -0.643811 -0.831584 0.610669 -0.661541 -0.539363 -0.365039 -0.686847 0.214260 0.239348 0.239769 0.205874 0.209580 0.207598 0.258002 0.226359 0.240411 0.206054 0.212778 0.250486 0.228171 0.256842 0.214892 0.230185 0.218637 0.219020 0.196088 0.203484 0.354329 0.215161 0.207715 0.208558 0.211601 0.219697</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">-3.82862871e-02 -2.42432540e-01 -3.15374976e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0973 -0.6162 -0.8016</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0157</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.5260 -118.9280 -127.7784</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7573 1.7504 0.4758</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.5515 2.1495 -6.7009 7.7573 1.7504 0.4758</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.4138 -34.8549 3.0286 -7.5484 -4.2085 8.7444 3.2156 -3.9611 -18.1776 -14.7186</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6986.2880 -2267.8436 -760.3226 20.1311 12.3129 66.8815 49.6238 -1.8854 7.4060 -1519.2744 -1292.3106 -507.2558 0.9615 18.0997 6.7976</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-888.87511</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.281E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.11E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.3838974,1.5980844,-4.9819817,5.7673337,1.3013925,0.3537647</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H26O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0382863 -0.2424325 -0.315375</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="0.10491884"
                        y3="1.99574198"
                        z3="0.47323897">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008021 -0.000016951 0.000000126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007787 0.000024359 0.000000483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002793 -0.000003423 0.000006029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010748 0.000001688 -0.000005339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005867 0.000006245 -0.000000687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004553 0.000004917 -0.000000260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007624 -0.000011472 -0.000001915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004771 -0.000000390 0.000005479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000451 0.000008378 -0.000002425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000046 -0.000003896 0.000003876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000607 0.000020030 0.000007617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000590 0.000005329 0.000004704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003369 -0.000005007 -0.000001434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011801 -0.000021133 -0.000010677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002136 0.000000859 0.000000839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003791 0.000001448 -0.000003048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005482 -0.000008341 -0.000004567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007697 0.000010409 0.000003835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008084 0.000000229 -0.000002413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003575 -0.000003012 0.000002289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001664 -0.000001301 -0.000001964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001785 0.000001479 -0.000001118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001901 0.000002403 0.000000085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002051 -0.000000900 -0.000000253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000937 0.000004416 0.000000305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001678 0.000001922 0.000000005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002074 0.000003061 -0.000001091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001133 -0.000000892 -0.000000403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000314 -0.000000233 -0.000000176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000050 -0.000004139 0.000000765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000989 0.000001024 0.000001250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001719 0.000001782 0.000000703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001677 -0.000002667 0.000001247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000014 0.000001263 0.000002858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000376 -0.000000226 0.000000074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002766 -0.000000158 -0.000000044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000233 0.000000212 0.000000015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002943 0.000001432 0.000002730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000787 -0.000002671 -0.000003462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000696 -0.000003157 -0.000001284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000805 0.000000002 -0.000000169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000004329 -0.000006609 0.000006265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000000393 0.000000635 -0.000002502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000000481 -0.000001495 -0.000002687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000000109 -0.000003113 -0.000001237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000000104 -0.000001443 -0.000000052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000000017 -0.000000894 -0.000002372</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.2368539"
                        y3="-2.44707893"
                        z3="-1.53671045"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.25409172"
                        y3="0.99669578"
                        z3="-0.2524113"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.54338754"
                        y3="-0.24988721"
                        z3="-0.86920383"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.34124255"
                        y3="2.25305085"
                        z3="-0.35060428"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.70917752"
                        y3="0.69317623"
                        z3="1.19717051"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.05960255"
                        y3="-0.30133098"
                        z3="-0.45801923"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.74192675"
                        y3="-0.45110199"
                        z3="1.22345056"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.30801787"
                        y3="-1.53296374"
                        z3="-0.53862553"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.3139613"
                        y3="-1.63452672"
                        z3="0.37117539"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.56006447"
                        y3="0.78337156"
                        z3="0.22289172"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.94614428"
                        y3="3.51165201"
                        z3="0.29034496"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.90733106"
                        y3="2.55245404"
                        z3="-1.80395611"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.78202607"
                        y3="-1.40899377"
                        z3="-0.74391114"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.89174551"
                        y3="0.71918413"
                        z3="0.69785642"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.06798052"
                        y3="-2.93211689"
                        z3="0.59136621"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.67987697"
                        y3="-0.42544649"
                        z3="0.46179456"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.11571861"
                        y3="-1.48857124"
                        z3="-0.28688073"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.12583264"
                        y3="-0.48984073"
                        z3="0.931387"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.13325457"
                        y3="0.00634279"
                        z3="-0.14443798"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.59518687"
                        y3="-0.0521937"
                        z3="0.34665607"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.16005352"
                        y3="1.19722885"
                        z3="-0.86133062"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.57361666"
                        y3="-0.15614468"
                        z3="-1.97689014"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.82690712"
                        y3="0.4153523"
                        z3="1.80395745"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.15216606"
                        y3="1.5924769"
                        z3="1.66093893"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.904425"
                        y3="-0.78748896"
                        z3="2.26820715"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.73051624"
                        y3="-0.08303578"
                        z3="0.87111907"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.00559397"
                        y3="-2.4149935"
                        z3="-1.11221929"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.2748514"
                        y3="4.37343466"
                        z3="0.13275959"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.07895017"
                        y3="3.38407523"
                        z3="1.37628179"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.92637711"
                        y3="3.74287017"
                        z3="-0.16470003"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.79515429"
                        y3="2.73724296"
                        z3="-2.43677461"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.33599732"
                        y3="1.7188325"
                        z3="-2.24461035"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.26855825"
                        y3="3.45231758"
                        z3="-1.82645419"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.29394699"
                        y3="1.58339246"
                        z3="1.236269"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.1572044"
                        y3="-2.79252469"
                        z3="0.43717185"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.72508909"
                        y3="-3.72683395"
                        z3="-0.09372152"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.9410674"
                        y3="-3.29532459"
                        z3="1.63121804"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.72159459"
                        y3="-2.37705265"
                        z3="-0.51450365"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.39032429"
                        y3="-1.52985039"
                        z3="1.20907498"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.25245366"
                        y3="0.12607392"
                        z3="1.84300541"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.91348653"
                        y3="-3.15583968"
                        z3="-1.67277481"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.87120646"
                        y3="1.04381514"
                        z3="-0.4298475"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.01690844"
                        y3="-0.60679994"
                        z3="-1.05980671"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.88370289"
                        y3="-1.0858487"
                        z3="0.6169298"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.73807178"
                        y3="0.58023014"
                        z3="1.24330935"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.29575527"
                        y3="0.30207776"
                        z3="-0.43158076"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.20209999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,12,13,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47OOCCCCC3CC3C3C3CCC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s2;s20;s20;s21;s21;s21;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000034180</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H26O2)]</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="0.10492"
                        y3="1.99574"
                        z3="0.47324"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.23685"
                        y3="-2.44708"
                        z3="-1.53671"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.25409"
                        y3="0.9967"
                        z3="-0.25241"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.54339"
                        y3="-0.24989"
                        z3="-0.8692"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.34124"
                        y3="2.25305"
                        z3="-0.3506"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.70918"
                        y3="0.69318"
                        z3="1.19717"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0596"
                        y3="-0.30133"
                        z3="-0.45802"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.74193"
                        y3="-0.4511"
                        z3="1.22345"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.30802"
                        y3="-1.53296"
                        z3="-0.53863"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.31396"
                        y3="-1.63453"
                        z3="0.37118"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.56006"
                        y3="0.78337"
                        z3="0.22289"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.94614"
                        y3="3.51165"
                        z3="0.29035"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.90733"
                        y3="2.55245"
                        z3="-1.80396"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.78203"
                        y3="-1.40899"
                        z3="-0.74391"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.89175"
                        y3="0.71918"
                        z3="0.69786"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.06798"
                        y3="-2.93212"
                        z3="0.59137"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.67988"
                        y3="-0.42545"
                        z3="0.4618"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.11572"
                        y3="-1.48857"
                        z3="-0.28688"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.12583"
                        y3="-0.48984"
                        z3="0.93139"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.13326"
                        y3="0.00634"
                        z3="-0.14444"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.59519"
                        y3="-0.05219"
                        z3="0.34666"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.16005"
                        y3="1.19723"
                        z3="-0.86133"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.57362"
                        y3="-0.15615"
                        z3="-1.97689"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.82691"
                        y3="0.41535"
                        z3="1.80396"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.15217"
                        y3="1.59248"
                        z3="1.66094"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.90443"
                        y3="-0.78749"
                        z3="2.26821"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.73052"
                        y3="-0.08304"
                        z3="0.87112"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.00559"
                        y3="-2.41499"
                        z3="-1.11222"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.27485"
                        y3="4.37343"
                        z3="0.13276"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.07895"
                        y3="3.38408"
                        z3="1.37628"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.92638"
                        y3="3.74287"
                        z3="-0.1647"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.79515"
                        y3="2.73724"
                        z3="-2.43678"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.3360"
                        y3="1.71883"
                        z3="-2.24461"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.26856"
                        y3="3.45232"
                        z3="-1.82645"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.29395"
                        y3="1.58339"
                        z3="1.23627"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.1572"
                        y3="-2.79253"
                        z3="0.43717"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.72509"
                        y3="-3.72683"
                        z3="-0.09372"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.94107"
                        y3="-3.29533"
                        z3="1.63122"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.7216"
                        y3="-2.37705"
                        z3="-0.5145"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.39032"
                        y3="-1.52985"
                        z3="1.20908"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.25245"
                        y3="0.12607"
                        z3="1.84301"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.91349"
                        y3="-3.15584"
                        z3="-1.67278"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.87121"
                        y3="1.04381"
                        z3="-0.42985"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.01691"
                        y3="-0.6068"
                        z3="-1.05981"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.8837"
                        y3="-1.08585"
                        z3="0.61693"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.73807"
                        y3="0.58023"
                        z3="1.24331"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.29575"
                        y3="0.30208"
                        z3="-0.43158"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
               </bondArray>
               <formula concise="C 19 H 26 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.20209999999986</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/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,12,13,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47OOCCCCC3CC3C3C3CCC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s2;s20;s20;s21;s21;s21;/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-8313.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=000034180-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000034180</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000074 0.000014 0.027568 0.006118</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.437512e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1731.5828400142</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="0.104919"
                                 y3="1.995742"
                                 z3="0.473239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.236854"
                                 y3="-2.447079"
                                 z3="-1.53671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.254092"
                                 y3="0.996696"
                                 z3="-0.252411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.543388"
                                 y3="-0.249887"
                                 z3="-0.869204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.341243"
                                 y3="2.253051"
                                 z3="-0.350604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.709178"
                                 y3="0.693176"
                                 z3="1.197171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.059603"
                                 y3="-0.301331"
                                 z3="-0.458019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.741927"
                                 y3="-0.451102"
                                 z3="1.223451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.308018"
                                 y3="-1.532964"
                                 z3="-0.538626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.313961"
                                 y3="-1.634527"
                                 z3="0.371175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.560064"
                                 y3="0.783372"
                                 z3="0.222892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.946144"
                                 y3="3.511652"
                                 z3="0.290345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.907331"
                                 y3="2.552454"
                                 z3="-1.803956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.782026"
                                 y3="-1.408994"
                                 z3="-0.743911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.891746"
                                 y3="0.719184"
                                 z3="0.697856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.067981"
                                 y3="-2.932117"
                                 z3="0.591366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.679877"
                                 y3="-0.425446"
                                 z3="0.461795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.115719"
                                 y3="-1.488571"
                                 z3="-0.286881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.125833"
                                 y3="-0.489841"
                                 z3="0.931387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.133255"
                                 y3="0.006343"
                                 z3="-0.144438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.595187"
                                 y3="-0.052194"
                                 z3="0.346656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.160054"
                                 y3="1.197229"
                                 z3="-0.861331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.573617"
                                 y3="-0.156145"
                                 z3="-1.97689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.826907"
                                 y3="0.415352"
                                 z3="1.803957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.152166"
                                 y3="1.592477"
                                 z3="1.660939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.904425"
                                 y3="-0.787489"
                                 z3="2.268207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.730516"
                                 y3="-0.083036"
                                 z3="0.871119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.005594"
                                 y3="-2.414993"
                                 z3="-1.112219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.274851"
                                 y3="4.373435"
                                 z3="0.13276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.07895"
                                 y3="3.384075"
                                 z3="1.376282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.926377"
                                 y3="3.74287"
                                 z3="-0.1647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.795154"
                                 y3="2.737243"
                                 z3="-2.436775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.335997"
                                 y3="1.718832"
                                 z3="-2.24461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.268558"
                                 y3="3.452318"
                                 z3="-1.826454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.293947"
                                 y3="1.583392"
                                 z3="1.236269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.157204"
                                 y3="-2.792525"
                                 z3="0.437172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.725089"
                                 y3="-3.726834"
                                 z3="-0.093722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.941067"
                                 y3="-3.295325"
                                 z3="1.631218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.721595"
                                 y3="-2.377053"
                                 z3="-0.514504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.390324"
                                 y3="-1.52985"
                                 z3="1.209075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.252454"
                                 y3="0.126074"
                                 z3="1.843005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.913487"
                                 y3="-3.15584"
                                 z3="-1.672775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.871206"
                                 y3="1.043815"
                                 z3="-0.429848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.016908"
                                 y3="-0.6068"
                                 z3="-1.059807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.883703"
                                 y3="-1.085849"
                                 z3="0.61693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.738072"
                                 y3="0.58023"
                                 z3="1.243309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.295755"
                                 y3="0.302078"
                                 z3="-0.431581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,12,13,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47OOCCCCC3CC3C3C3CCC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s2;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.888288 0.000000 2.478630 4.440025 0.000000 2.985665 2.905594 1.561891 0.000000 1.507787 5.097888 1.556073 2.564080 0.000000 3.000487 5.100432 1.549360 2.553104 2.588448 0.000000 2.479080 2.419854 2.557915 1.540564 2.859896 3.278558 0.000000 4.447212 5.237663 2.547144 3.041918 3.943777 1.541633 4.050837 0.000000 4.281271 2.882386 2.546371 1.529780 3.912022 2.851249 2.564915 2.516234 0.000000 4.846362 4.112001 2.904396 2.567235 4.418806 2.542879 3.613284 1.519876 1.360138 0.000000 1.405246 3.692760 2.861974 2.585500 2.470591 3.412521 1.422746 4.586084 3.764468 4.569058 0.000000 2.391975 6.603793 2.591220 3.956759 1.536489 3.057509 4.319482 4.449600 5.125065 5.325469 3.705285 0.000000 2.477783 5.135748 2.577099 3.021828 1.546012 3.963626 3.267151 5.120691 4.500403 5.296591 3.064476 2.526913 0.000000 3.722949 1.415402 3.904732 2.601303 4.251298 4.513914 1.420208 5.025358 3.099336 4.251046 2.406334 5.720608 4.435165 0.000000 2.380488 4.213926 4.262393 3.898066 3.728838 4.628012 2.487018 5.777897 4.923320 5.722417 1.415305 4.763753 4.177891 2.799877 0.000000 6.324841 4.826549 4.408823 3.962473 5.933665 3.918685 4.908089 2.580945 2.516343 1.516829 5.946380 6.790800 6.768146 5.255991 6.990113 0.000000 3.690172 3.748251 5.184267 4.431517 4.899362 5.552838 2.892441 6.466865 5.206394 6.115242 2.451922 6.077023 5.183587 2.454166 1.409629 7.199568 0.000000 4.201125 2.451723 5.027225 3.906725 5.094544 5.499278 2.484120 6.137545 4.431117 5.471359 2.800296 6.467933 5.269747 1.412072 2.427767 6.410405 1.417401 0.000000 4.928213 5.004642 6.656922 5.953131 6.249470 6.941725 4.414053 7.873274 6.681578 7.548157 3.851979 7.300122 6.486170 3.851300 2.550965 8.556805 1.521661 2.553859 0.000000 5.637171 5.650880 7.454217 6.720752 6.856335 7.985951 5.211408 8.991620 7.609034 8.620543 4.653255 7.911644 6.762053 4.614731 3.424176 9.687038 2.563791 3.370546 1.555152 0.000000 7.007245 7.050599 8.931338 8.231270 8.293808 9.372842 6.707891 10.381899 9.068818 10.034719 6.093948 9.255188 8.227825 6.068203 4.779197 11.047941 3.934746 4.746597 2.575103 1.543323 0.000000 3.428199 5.027534 1.109849 2.169750 2.164180 2.166746 3.467151 2.720641 2.878204 3.092184 3.896934 2.855957 2.792837 4.727175 5.308510 4.470588 6.203913 5.947882 7.690526 8.408990 9.908835 0.000000 3.576426 2.952955 2.183098 1.112056 2.915995 3.476422 2.149485 3.876951 2.122164 3.275335 3.205359 4.328033 2.794701 2.939204 4.464214 4.530321 4.910389 4.271146 6.407274 6.954597 8.493470 2.364926 0.000000 2.689551 4.859288 2.179242 2.769245 2.873176 1.106245 2.958637 2.180603 3.084655 2.909673 2.886665 3.448523 4.293001 4.077548 3.891549 4.206939 4.776970 4.851889 6.084067 7.239295 8.560023 3.080969 3.832175 0.000000 3.295295 6.166719 2.195996 3.519104 2.786056 1.104564 4.200052 2.171504 3.913956 3.478969 4.062423 2.648820 4.238672 5.501818 5.208764 4.738634 6.286707 6.406050 7.605101 8.626900 9.972120 2.553063 4.333970 1.778311 0.000000 5.040291 5.863602 3.501490 3.963188 4.761613 2.183598 4.738282 1.109539 3.313995 2.159827 5.155830 5.121466 6.059728 5.605528 6.191257 2.727265 6.837195 6.577395 8.146209 9.387794 10.699293 3.779842 4.883862 2.445084 2.568834 0.000000 5.086824 6.005090 2.925887 3.635155 4.293842 2.189663 4.861244 1.112168 3.155657 2.159559 5.400102 4.583864 5.358972 5.895304 6.672925 2.938448 7.429584 7.084308 8.865892 9.916316 11.337882 2.665861 4.252354 3.090230 2.433588 1.769332 0.000000 5.057749 2.282498 3.527130 2.227190 4.776197 3.935610 2.946596 3.510993 1.094735 2.126361 4.312153 6.090636 5.134220 2.986387 5.318712 2.724529 5.328176 4.304029 6.743659 7.600173 9.037952 3.800509 2.456960 4.067784 5.006481 4.204950 4.098396 0.000000 2.671721 7.182743 3.536896 4.738264 2.175793 4.090791 4.866137 5.527407 6.033551 6.349049 4.032814 1.103693 2.683638 6.199660 4.868287 7.834729 6.227150 6.784923 7.311405 7.759649 9.031580 3.824983 5.005695 4.331753 3.686919 6.173324 5.687436 6.940224 0.000000 2.576772 6.917429 2.895323 4.305196 2.192159 2.769514 4.585263 4.182993 5.281725 5.265155 3.880510 1.101441 3.489728 5.971090 4.829941 6.668330 6.164022 6.641087 7.328335 8.107870 9.386625 3.310286 4.902273 3.009941 2.107758 4.640025 4.393956 6.310880 1.780942 0.000000 3.379356 7.085472 2.828627 4.283818 2.183294 3.347014 4.965883 4.492381 5.325093 5.417913 4.589567 1.105163 2.860209 6.374123 5.753346 6.813982 7.014089 7.266749 8.297645 8.883677 10.262757 2.649564 4.507362 4.019555 2.829864 5.234479 4.354928 6.298008 1.792661 1.794851 0.000000 3.445998 5.640600 2.830472 3.382841 2.189198 4.268397 4.020018 5.229983 4.701135 5.413292 4.054441 2.838959 1.105819 5.167100 5.243253 6.817406 6.199211 6.146094 7.537684 7.792014 9.269642 2.591644 2.938072 4.834873 4.465784 6.245768 5.245235 5.323934 3.090364 3.877929 2.730069 0.000000 2.741675 4.264281 2.858221 2.688008 2.209789 4.304627 2.710970 5.323196 4.168144 5.191880 2.786858 3.497538 1.102508 3.644910 3.823642 6.603165 4.584545 4.486764 5.905347 6.103774 7.608712 3.187605 2.262502 4.506969 4.816647 6.275416 5.680343 4.599823 3.685139 4.349917 3.890093 1.789756 0.000000 2.727083 5.928092 3.528461 4.030861 2.183352 4.765690 4.000770 6.050033 5.538135 6.322978 3.465502 2.701602 1.103763 5.089988 4.302218 7.812969 5.382045 5.698021 6.515902 6.624463 8.007185 3.791786 3.840158 4.983121 4.892455 6.925442 6.299579 6.160581 2.387384 3.679632 3.147991 1.792852 1.784482 0.000000 2.550844 5.307141 4.821311 4.745426 4.022588 5.081857 3.458611 6.369545 5.834382 6.523191 2.161785 4.753034 4.519981 3.893763 1.094765 7.828145 2.187277 3.433469 2.783353 3.529179 4.686920 5.856208 5.320567 4.320651 5.462653 6.716084 7.228651 6.323649 4.662445 4.731204 5.820468 5.616349 4.364799 4.409035 0.000000 6.960918 5.754251 4.823047 4.607743 6.374950 4.326724 5.743949 2.846666 3.264435 2.177811 6.746859 7.076377 7.186994 6.211567 7.879578 1.108904 8.186789 7.424282 9.577128 10.680144 12.067987 4.646811 5.061649 4.821769 4.974538 2.990370 2.776995 3.532108 8.155753 6.964766 6.931827 7.081051 7.126593 8.247480 8.677952 0.000000 6.795215 4.406470 4.949823 4.177362 6.442650 4.715397 5.030166 3.530673 2.649358 2.182408 6.229345 7.463768 7.091835 5.109718 7.207115 1.103855 7.227126 6.257969 8.553710 9.612983 10.963804 5.015465 4.574382 4.935786 5.630466 3.774999 3.901162 2.390591 8.465773 7.445516 7.512620 7.141347 6.765171 8.154152 8.136103 1.790457 0.000000 6.637193 5.311338 4.981505 4.612555 6.439812 4.196914 5.328665 2.880197 3.237435 2.176975 6.235329 7.218905 7.429703 5.613118 7.142069 1.108747 7.310312 6.605159 8.569445 9.818212 11.098678 5.196713 5.336451 4.274182 4.951147 2.587729 3.394080 3.470949 8.256147 6.938794 7.334242 7.585868 7.291114 8.424577 7.926744 1.776948 1.791163 0.000000 5.299637 2.687703 6.017336 4.779197 6.162092 6.469114 3.470861 6.964689 5.100007 6.145218 3.899263 7.557276 6.255544 2.179838 3.427120 6.901405 2.182583 1.099226 2.761169 3.410811 4.599052 6.891268 5.051718 5.819077 7.415577 7.360322 7.919370 4.764978 7.871443 7.733751 8.335191 7.088877 5.396148 6.681601 4.351231 7.946935 6.599902 7.059633 0.000000 5.760075 5.062801 7.257247 6.416112 7.042286 7.439416 4.908188 8.203500 6.922590 7.750422 4.581970 8.149333 7.335442 4.104702 3.400352 8.595978 2.168816 2.722759 1.108461 2.178034 2.790816 8.290461 6.899712 6.541533 8.175712 8.394982 9.241061 6.861461 8.252359 8.125646 9.122661 8.352272 6.694773 7.466031 3.753373 9.661546 8.507876 8.526851 2.544235 0.000000 4.935445 5.845394 6.890856 6.410086 6.373806 7.014487 4.906243 8.039099 7.173867 7.906746 4.085407 7.231563 6.768384 4.592651 2.689998 8.952585 2.164466 3.421861 1.107444 2.177171 2.785541 7.962794 6.972399 6.086365 7.550621 8.218885 9.037812 7.372485 7.177473 7.135760 8.285391 7.855462 6.348177 6.705847 2.515483 9.951696 9.068462 8.881701 3.763911 1.778471 0.000000 5.672859 0.989287 5.412444 3.889283 6.007333 6.014584 3.251270 6.113641 3.781285 4.935934 4.385870 7.515769 5.993097 1.982811 4.646794 5.476441 3.889932 2.479082 4.920201 5.490142 6.781772 6.016759 3.908496 5.687780 7.084469 6.659782 6.911461 3.063350 8.046040 7.811653 8.038100 6.530609 5.064645 6.714805 5.729618 6.437170 4.933136 5.873885 2.284153 4.799719 5.854944 0.000000 5.146217 5.906666 7.127663 6.558484 6.329538 7.760951 5.111075 8.896867 7.628426 8.649400 4.368048 7.285956 6.128267 4.778734 3.202231 9.836665 2.784902 3.745147 2.181890 1.107464 2.185476 8.044305 6.735650 7.088693 8.309448 9.361884 9.754762 7.727830 7.012625 7.552721 8.255756 7.164901 5.555535 5.845389 3.115983 10.772105 9.837091 10.036547 4.041081 3.088862 2.528035 5.903008 0.000000 5.946139 5.144218 7.489361 6.572762 7.007696 8.153299 5.121174 9.052883 7.401618 8.515122 4.841627 8.201747 6.755091 4.321751 3.822859 9.522010 2.794616 3.129190 2.184616 1.107872 2.185564 8.375955 6.669269 7.488908 8.886678 9.523576 9.950632 7.251748 8.112410 8.497812 9.100364 7.712513 5.955327 6.708229 4.181318 10.513367 9.332226 9.732168 2.949511 2.528330 3.089953 4.869435 1.772740 0.000000 7.639220 7.118407 9.412335 8.597865 8.929396 9.773688 7.069688 10.661838 9.274856 10.215370 6.605881 9.960415 8.932981 6.259934 5.308891 11.106248 4.258210 4.869572 2.839006 2.199235 1.106676 10.405516 8.894859 8.918372 10.439447 10.917850 11.660203 9.152933 9.828540 10.044202 10.961986 9.963117 8.257040 8.815890 5.345492 12.162586 10.955651 11.094422 4.502276 2.600906 3.145710 6.720944 3.111488 2.554576 0.000000 7.030164 7.691485 9.125220 8.586873 8.403227 9.448038 7.062581 10.530642 9.458997 10.330011 6.265006 9.215041 8.463314 6.586390 4.878904 11.381230 4.253363 5.290328 2.840095 2.197868 1.106509 10.138200 8.944054 8.584892 9.950672 10.778860 11.493779 9.537902 8.934688 9.253059 10.265786 9.540004 7.968968 8.170997 4.555945 12.390437 11.393691 11.367252 5.288432 3.156823 2.596958 7.509165 2.549422 3.110593 1.785883 0.000000 7.645729 7.655538 9.576752 8.867166 8.854975 10.144184 7.380115 11.186458 9.778103 10.814848 6.784505 9.809956 8.616161 6.741957 5.536508 11.859213 4.757493 5.482712 3.540229 2.201435 1.105422 10.502853 9.014639 9.393265 10.733258 11.572383 12.102749 9.713951 9.505247 10.032555 10.788988 9.622653 7.971067 8.311950 5.426009 12.861084 11.739049 11.977588 5.301656 3.806474 3.803472 7.364177 2.535471 2.532562 1.787597 1.787075 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H26O2</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="-0.130619"
                                 y3="1.977567"
                                 z3="-0.452488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.234072"
                                 y3="-2.49514"
                                 z3="1.485875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.273321"
                                 y3="0.960583"
                                 z3="0.267359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.555948"
                                 y3="-0.293301"
                                 z3="0.861206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.363842"
                                 y3="2.218078"
                                 z3="0.381021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.734275"
                                 y3="0.678416"
                                 z3="-1.18468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.073958"
                                 y3="-0.333674"
                                 z3="0.442382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.763655"
                                 y3="-0.468517"
                                 z3="-1.224123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.318218"
                                 y3="-1.573409"
                                 z3="0.514083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.328103"
                                 y3="-1.663823"
                                 z3="-0.392521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.539211"
                                 y3="0.763495"
                                 z3="-0.224289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.975563"
                                 y3="3.484687"
                                 z3="-0.237281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.924031"
                                 y3="2.496003"
                                 z3="1.836863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.772364"
                                 y3="-1.44306"
                                 z3="0.706945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.86884"
                                 y3="0.710907"
                                 z3="-0.706378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.079202"
                                 y3="-2.960141"
                                 z3="-0.629549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.661543"
                                 y3="-0.434827"
                                 z3="-0.491971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.104135"
                                 y3="-1.511311"
                                 z3="0.242537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.10547"
                                 y3="-0.487351"
                                 z3="-0.969222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.116414"
                                 y3="-0.004966"
                                 z3="0.109571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.576198"
                                 y3="-0.051246"
                                 z3="-0.389161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.177022"
                                 y3="1.148723"
                                 z3="0.88355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.581267"
                                 y3="-0.217034"
                                 z3="1.970355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.854019"
                                 y3="0.412888"
                                 z3="-1.79984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.182163"
                                 y3="1.583496"
                                 z3="-1.632216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.930027"
                                 y3="-0.788984"
                                 z3="-2.273264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.751694"
                                 y3="-0.109098"
                                 z3="-0.861473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.010429"
                                 y3="-2.463379"
                                 z3="1.072352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.30616"
                                 y3="4.345977"
                                 z3="-0.069307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.113072"
                                 y3="3.373741"
                                 z3="-1.324459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.95435"
                                 y3="3.70569"
                                 z3="0.225881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.809434"
                                 y3="2.668083"
                                 z3="2.476618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.348107"
                                 y3="1.657356"
                                 z3="2.261723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.287897"
                                 y3="3.397387"
                                 z3="1.870517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.265884"
                                 y3="1.584698"
                                 z3="-1.233022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.168109"
                                 y3="-2.826373"
                                 z3="-0.468129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.730688"
                                 y3="-3.764432"
                                 z3="0.041383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.956063"
                                 y3="-3.306602"
                                 z3="-1.675551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.713768"
                                 y3="-2.401363"
                                 z3="0.453373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.371814"
                                 y3="-1.52205"
                                 z3="-1.264423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.225943"
                                 y3="0.143174"
                                 z3="-1.871639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.913486"
                                 y3="-3.203839"
                                 z3="1.607658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.852555"
                                 y3="1.027083"
                                 z3="0.412442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.006224"
                                 y3="-0.632746"
                                 z3="1.015734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.866582"
                                 y3="-1.079633"
                                 z3="-0.676961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.712954"
                                 y3="0.595602"
                                 z3="-1.276431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.279328"
                                 y3="0.292957"
                                 z3="0.39128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,12,13,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47OOCCCCC3CC3C3C3CCC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s2;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4793960 0.1898180 0.1540437</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= 15931 NPrTT= 79920 LenC2= 14060 LenP2D= 44251.</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= 262 RedAO= T EigKep= 3.98D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 252 252 253 253 253 MxSgAt= 47 MxSgA2= 47.</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">-888.418367447098</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.564874452100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146507005002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.861348845327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.296474393228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.866438469009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005089623681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.874295959713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007857490705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.874981613536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000685653823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.875018284949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036671413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.875028149849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009864900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.875105080754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076930905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.875105506508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000425754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.875105490249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.875105756047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.875105771750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.875105772447</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">-888.875105772565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.875105772534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</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">-888.875105773</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.842276876944e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.531642814521e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.026957181040e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=602845583.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228160 IEndB=      228160 NGot=   939524096 MDV=   345774106</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774106 LenY=   345705021</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523360 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=602631122.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 3.47D+02 8.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 8.80D+01 2.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 2.10D-01 3.16D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 7.15D-05 6.08D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 5.91D-09 5.68D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 4.77D-13 5.03D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 7.87D-16 2.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 640 with 144 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 212.60 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">267.692 -4.186 211.735 0.430 -8.126 158.387</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">405.797 -15.474 375.741 -7.913 -45.048 295.095</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">PT5171.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 07:36:22 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.78636 -18.77107 -9.95911 -9.95855 -9.94924 -9.90605 -9.90593 -9.90205 -9.90007 -9.89219 -9.89146 -9.89133 -9.88950 -9.88708 -9.88283 -9.88229 -9.88207 -9.88150 -9.87990 -9.87837 -9.87391 -0.96265 -0.94909 -0.77071 -0.76090 -0.72335 -0.71453 -0.68831 -0.67075 -0.65417 -0.64608 -0.62061 -0.60660 -0.60468 -0.55611 -0.55342 -0.53986 -0.53407 -0.52011 -0.48015 -0.46173 -0.45622 -0.43427 -0.42369 -0.41307 -0.41059 -0.40190 -0.39509 -0.38234 -0.37788 -0.37203 -0.36730 -0.36483 -0.35728 -0.35349 -0.34430 -0.33741 -0.33580 -0.33375 -0.33165 -0.32626 -0.32078 -0.31413 -0.30956 -0.30446 -0.30238 -0.29802 -0.29427 -0.28863 -0.28364 -0.27840 -0.26665 -0.26203 -0.24460 -0.23812 -0.19115 -0.18700 -0.17632</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="184">-0.02115 -0.01282 0.00594 0.03522 0.06590 0.08285 0.08790 0.09232 0.09519 0.10265 0.10904 0.11388 0.11539 0.11953 0.12689 0.13293 0.13646 0.14367 0.14697 0.14894 0.15598 0.16005 0.16151 0.16756 0.16833 0.17334 0.17493 0.17777 0.17918 0.18259 0.18477 0.18785 0.19056 0.19724 0.20229 0.20935 0.21199 0.21896 0.22441 0.22887 0.23223 0.23542 0.23963 0.24490 0.25055 0.25290 0.25452 0.26291 0.27333 0.27734 0.28072 0.28629 0.29186 0.29388 0.30023 0.30612 0.31475 0.32070 0.32370 0.32894 0.33623 0.34133 0.35180 0.35405 0.36337 0.36798 0.37291 0.37583 0.38979 0.39197 0.40014 0.40600 0.41133 0.41699 0.42281 0.42491 0.42831 0.43582 0.44406 0.44997 0.45233 0.46208 0.47945 0.48035 0.49340 0.50172 0.50345 0.51580 0.52357 0.52701 0.54302 0.54773 0.55649 0.57344 0.57990 0.58629 0.60269 0.61886 0.62509 0.63917 0.64512 0.65616 0.66883 0.67694 0.72881 0.74023 0.75034 0.76341 0.78828 0.80247 0.81349 0.81957 0.85877 0.87291 0.87665 0.89128 0.89183 0.92060 0.92919 0.94393 0.95978 0.96875 0.97522 0.99861 1.00066 1.01779 1.03032 1.03181 1.05976 1.06328 1.06811 1.07773 1.08386 1.09049 1.10242 1.10936 1.11410 1.11886 1.12116 1.13624 1.14500 1.15519 1.16813 1.17795 1.18431 1.19435 1.21333 1.23891 1.25456 1.26118 1.27086 1.29762 1.30171 1.31321 1.35347 1.37854 1.39925 1.41686 1.45994 1.50606 1.56859 1.73946 1.88188 22.34099 22.44856 22.53446 22.54088 22.59142 22.61056 22.61916 22.64046 22.65460 22.65817 22.65972 22.67495 22.68001 22.70825 22.71492 22.73247 22.74919 22.78768 22.81859 41.53123 41.62296</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.288353 -0.461552 -0.162924 -0.236123 0.344133 -0.466084 0.159660 -0.533346 -0.395658 0.417835 0.197806 -0.776300 -0.756901 0.180419 -0.643827 -0.831593 0.610676 -0.661542 -0.539345 -0.365052 -0.686850 0.214267 0.239350 0.239778 0.205877 0.209582 0.207598 0.257996 0.226359 0.240412 0.206053 0.212782 0.250486 0.228173 0.256839 0.214894 0.230185 0.218637 0.219021 0.196082 0.203482 0.354326 0.215163 0.207718 0.208560 0.211603 0.219698</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.288353 -0.107226 0.051343 0.003227 0.344133 -0.020429 0.159660 -0.116165 -0.137662 0.417835 0.197806 -0.103476 -0.065460 0.180419 -0.386989 -0.167877 0.610676 -0.442521 -0.139782 0.057829 -0.046989</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.04546297e-02 -2.47222093e-01 3.11378426e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.67691863e+02 -4.18619116e+00 2.11735218e+02 4.29614771e-01 -8.12624459e+00 1.58387144e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.5229 -0.0008 -0.0007 -0.0004 5.4212 8.3017 23.3435 37.7434 51.9563</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">23.0419 37.6503 51.9127 75.7298 82.2828 98.9411 132.7070 159.1306 175.7102 188.7577 196.4368 217.3025 218.4097 227.0781 234.6841 239.9382 263.9001 274.2278 290.8709 309.2845 313.1753 325.6627 340.5466 352.1836 377.5282 428.0104 434.2819 457.7301 477.6731 497.7708 514.0347 527.7430 560.0062 590.8146 605.0033 633.9898 661.3401 677.1224 708.7332 743.5464 758.8511 780.7703 802.5451 814.9816 821.6333 860.1460 867.8269 883.7440 889.2377 894.5050 924.7071 930.5601 949.9387 962.9688 984.2345 997.0959 997.9331 1017.6338 1033.8644 1050.5983 1056.9401 1074.2600 1080.0520 1093.6774 1116.8573 1130.4188 1139.5001 1155.3745 1173.9566 1178.0602 1190.2890 1210.7551 1220.2255 1231.2143 1234.1349 1244.5585 1261.8029 1272.5030 1280.9203 1289.9229 1296.0467 1310.2002 1319.9989 1323.9394 1337.3852 1350.7027 1374.5583 1380.5141 1388.0221 1389.0606 1392.2039 1395.8530 1413.3878 1451.3334 1455.1066 1462.4098 1467.0544 1469.5222 1471.0820 1471.4720 1474.2873 1476.4134 1477.0095 1488.9815 1494.1762 1500.0942 1582.3675 1625.6198 1696.6990 2931.1030 2941.4426 2954.6338 2970.7390 2973.7044 2979.5194 2984.1071 2988.8264 2989.2990 2996.4264 3008.4889 3017.7083 3023.6991 3042.7139 3062.9274 3070.4058 3072.4334 3076.7805 3082.5794 3090.4430 3097.5867 3098.2164 3108.9288 3149.7862 3150.5720 3578.0705</array>
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         </module>
      </module>
   </module>
</module>
