<?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">000013849</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-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="8.8677"
                        y3="0.5591"
                        z3="-0.1947"/>
                  <atom elementType="O"
                        id="a2"
                        x3="7.8120"
                        y3="-1.4466"
                        z3="-0.0549"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.1394"
                        y3="0.5302"
                        z3="0.1962"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.3896"
                        y3="-0.3518"
                        z3="0.2237"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1684"
                        y3="-0.2654"
                        z3="0.2450"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.6629"
                        y3="0.4882"
                        z3="0.0999"/>
                  <atom elementType="C" id="a7" x3="1.4192" y3="0.6120" z3="0.1435"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.9126"
                        y3="-0.3940"
                        z3="0.0889"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.6905"
                        y3="-0.2412"
                        z3="0.1258"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-6.1839"
                        y3="0.4434"
                        z3="-0.0683"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.9748"
                        y3="0.5819"
                        z3="-0.0102"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-7.4342"
                        y3="-0.4386"
                        z3="-0.0453"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.2433"
                        y3="-0.2721"
                        z3="-0.0530"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-8.7340"
                        y3="0.3476"
                        z3="-0.2305"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.4967"
                        y3="0.6010"
                        z3="-0.1160"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-9.9777"
                        y3="-0.5277"
                        z3="-0.2338"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.7617"
                        y3="-0.2261"
                        z3="-0.1161"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.1675"
                        y3="1.2285"
                        z3="1.0418"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.1495"
                        y3="1.1387"
                        z3="-0.7168"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.4127"
                        y3="-0.9274"
                        z3="1.1567"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.3448"
                        y3="-1.0734"
                        z3="-0.6011"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.1717"
                        y3="-0.9913"
                        z3="-0.5777"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.2034"
                        y3="-0.8432"
                        z3="1.1768"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.7189"
                        y3="1.1972"
                        z3="0.9348"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.6245"
                        y3="1.0785"
                        z3="-0.8237"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.4515"
                        y3="1.3082"
                        z3="0.9899"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.3714"
                        y3="1.2148"
                        z3="-0.7712"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.9625"
                        y3="-0.9688"
                        z3="1.0216"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.8465"
                        y3="-1.1167"
                        z3="-0.7335"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.6361"
                        y3="-0.9533"
                        z3="-0.7071"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.7406"
                        y3="-0.8350"
                        z3="1.0469"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.2437"
                        y3="1.1818"
                        z3="0.7403"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.1441"
                        y3="0.9995"
                        z3="-1.0127"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.9185"
                        y3="1.1889"
                        z3="-0.9223"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.0366"
                        y3="1.2820"
                        z3="0.8323"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.4768"
                        y3="-0.9832"
                        z3="0.9061"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.3582"
                        y3="-1.1931"
                        z3="-0.8383"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.2103"
                        y3="-0.9413"
                        z3="-0.9217"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.2839"
                        y3="-0.9122"
                        z3="0.8371"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.8255"
                        y3="1.0908"
                        z3="0.5705"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.6910"
                        y3="0.9026"
                        z3="-1.1753"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.4822"
                        y3="1.2042"
                        z3="-1.0304"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.5297"
                        y3="1.2684"
                        z3="0.7523"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-9.9384"
                        y3="-1.2583"
                        z3="-1.0479"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-10.0745"
                        y3="-1.0713"
                        z3="0.7113"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-10.8743"
                        y3="0.0854"
                        z3="-0.3684"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.6929"
                        y3="0.0287"
                        z3="-0.1956"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
               </bondArray>
               <formula concise="C 15 H 30 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h16H,2-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,1,2/CRV:15.3,17.1/rA:47OO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;/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-12155.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=000013849.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">000013849</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 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 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 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 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 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 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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">17 47 17 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.3587 0.981 1.2231 1.5303 1.5316 1.097 1.0972 1.5304 1.0965 1.0968 1.5312 1.0972 1.097 1.5298 1.0968 1.0968 1.5312 1.0964 1.0965 1.5304 1.0967 1.0968 1.5315 1.0972 1.0971 1.5303 1.0967 1.0967 1.5298 1.0971 1.0972 1.5303 1.0971 1.0972 1.5288 1.0971 1.0971 1.5208 1.0965 1.0966 1.5114 1.0955 1.0957 1.0946 1.0946 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">17 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 12 12 12 16 16 40 13 13 13 17 17 42 14 14 14 44 44 45 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">47 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 44 45 46 45 46 46 2 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">111.861 113.4309 109.3968 109.0913 109.1459 108.8114 106.7466 111.2181 109.5764 109.4093 109.8417 109.5271 107.1791 113.4374 108.8059 109.143 109.0836 109.394 106.7595 111.3294 109.6161 109.5355 109.6678 109.4464 107.1515 111.0819 109.6784 109.554 109.7726 109.4438 107.2283 111.334 109.4693 109.6423 109.6538 109.4862 107.1617 113.4421 109.2243 109.2577 108.8441 109.0971 106.7588 111.2106 109.7541 109.619 109.4174 109.5638 107.1878 113.4421 109.1576 108.7837 109.1577 109.3292 106.7537 113.331 109.3221 109.201 109.0868 108.9439 106.7444 111.2329 109.7391 109.493 109.9008 109.6512 106.7172 113.5261 109.3103 109.3281 108.871 108.7527 106.8351 111.942 109.7544 109.8713 108.2 107.95 109.055 110.8799 110.8718 110.3518 108.2933 108.1706 108.1761 123.1016 111.4118 125.4865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="125">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">47 47 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 42 42 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 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 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">17 17 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">2 15 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 44 45 46 44 45 46 44 45 46 1 2 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">-0.0117 -179.9775 -177.0567 61.3082 -55.9284 60.8331 -60.8019 -178.0386 -55.5979 -177.233 65.5303 176.9752 55.3693 -60.7766 -60.7753 177.6188 61.473 55.3598 -66.2461 177.6081 178.4574 -60.0263 57.2737 -60.0623 61.4541 178.7541 57.3981 178.9145 -63.7855 -177.1093 61.3632 -56.0771 -55.6588 -177.1863 65.3734 60.7819 -60.7457 -178.1859 -178.6511 59.9463 -57.3426 59.8626 -61.54 -178.8289 -57.4154 -178.818 63.8931 178.5518 56.9476 -59.4949 -59.9758 178.4201 61.9775 57.4548 -64.1493 179.4082 -178.64 -57.4235 60.0503 -57.345 63.8715 -178.6547 59.9605 -178.8231 -61.3493 -178.9705 -57.0121 59.1224 -57.154 64.8043 -179.0612 58.9868 -179.0548 -62.9203 -178.7137 59.375 -57.0734 59.8729 -62.0384 -178.4868 -57.3717 -179.283 64.2686 -177.0529 61.1175 -55.7034 60.9889 -60.8408 -177.6617 -55.4502 -177.2799 65.8992 178.945 -59.2968 57.3259 -59.0125 62.7458 179.3685 57.1608 178.9191 -64.4583 178.249 -61.5885 58.3222 -60.0154 60.1471 -179.9422 56.992 177.1545 -62.9347 -60.2056 60.1249 179.9605 177.7917 -61.8779 57.9578 61.734 -177.9355 -58.0999 178.9836 -0.9812 57.9177 -122.0471 -59.9715 120.0637</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">269</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= 13203 NPrTT= 64708 LenC2= 9237 LenP2D= 28615.</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= 230 RedAO= T EigKep= 1.05D-03 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 269</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">0.00034 0.00325 0.00344 0.00352 0.00356 0.00357 0.00363 0.00365 0.00366 0.00369 0.00373 0.00405 0.00457 0.00498 0.02220 0.03447 0.03450 0.03452 0.03454 0.03455 0.03455 0.03457 0.03460 0.03491 0.03538 0.03552 0.03586 0.03932 0.04512 0.04622 0.04793 0.04803 0.04807 0.04808 0.04809 0.04812 0.04813 0.04819 0.04826 0.04852 0.04882 0.05132 0.05535 0.05617 0.08281 0.08385 0.08419 0.08443 0.08453 0.08456 0.08460 0.08464 0.08466 0.08468 0.08471 0.08478 0.09401 0.12165 0.12248 0.12265 0.12284 0.12290 0.12295 0.12298 0.12299 0.12301 0.12303 0.12311 0.12369 0.13298 0.14827 0.15993 0.16010 0.16060 0.19294 0.21200 0.21887 0.21905 0.21906 0.21909 0.21910 0.21910 0.21919 0.21926 0.21985 0.22104 0.24065 0.24252 0.26722 0.29286 0.29298 0.29313 0.29334 0.29376 0.29385 0.29392 0.29405 0.29437 0.29470 0.29587 0.30149 0.30609 0.33253 0.33863 0.33982 0.33987 0.33995 0.33998 0.34001 0.34003 0.34008 0.34012 0.34013 0.34018 0.34029 0.34036 0.34038 0.34047 0.34049 0.34053 0.34055 0.34062 0.34069 0.34072 0.34085 0.34101 0.34153 0.34227 0.34282 0.34291 0.34359 0.35693 0.42577 0.51092 0.86956</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.87420659D-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">0.00090980 0.00000062</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000049 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="259">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000032 0.000004 0.005292 0.000910</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">-2.189244e-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">17 47 17 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4074 0.996 1.2501 1.5454 1.5454 1.1103 1.1103 1.5454 1.1103 1.1103 1.5454 1.1102 1.1102 1.5454 1.1103 1.1103 1.5453 1.1103 1.1103 1.5456 1.1103 1.1103 1.5452 1.1099 1.11 1.5455 1.1103 1.1104 1.5444 1.1104 1.1105 1.546 1.1104 1.1103 1.5404 1.1071 1.1068 1.5442 1.1093 1.1093 1.5158 1.1075 1.1085 1.1065 1.1065 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">17 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 12 12 12 16 16 40 13 13 13 17 17 42 14 14 14 44 44 45 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">47 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 44 45 46 45 46 46 2 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">108.9644 113.3672 109.2373 109.2548 109.2452 109.2745 106.2126 113.3657 109.2573 109.2614 109.2491 109.2528 106.2051 113.3343 109.2661 109.2501 109.2703 109.2626 106.2103 113.3689 109.248 109.2623 109.2465 109.2584 106.2071 113.3256 109.2201 109.245 109.2654 109.311 106.2283 113.3786 109.2602 109.2578 109.2528 109.2417 106.1989 113.2598 109.2959 109.2748 109.2804 109.268 106.22 113.376 109.2536 109.2531 109.2476 109.2545 106.2058 112.9251 109.1664 109.1413 109.6181 109.4953 106.2755 113.3667 109.3306 109.3197 109.2028 109.1726 106.1982 112.1339 109.8419 109.9045 109.4066 109.3832 105.9817 112.9864 109.1457 109.116 109.5563 109.5763 106.2343 113.3415 111.2522 110.9039 107.9248 107.576 105.4555 110.9426 110.952 111.5919 107.5758 107.8052 107.8024 121.5954 110.9441 127.46</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="124">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">47 47 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 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 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">17 17 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">2 15 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 44 45 46 44 45 46 44 45 46 1 2 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">-0.2627 179.4936 179.8811 57.7847 -58.0149 57.8032 -64.2931 179.9072 -57.9907 179.913 64.1134 -179.9814 57.9101 -57.8943 -57.9079 179.9835 64.1791 57.9013 -64.2072 179.9884 -179.9481 -57.8596 57.9378 -57.8472 64.2413 -179.9613 57.9431 -179.9684 -64.171 179.6946 57.6317 -58.1658 -58.1993 179.7379 63.9404 57.6145 -64.4484 179.7541 -179.9797 57.9082 -57.8837 57.931 -64.1811 -179.973 -57.8634 -179.9755 64.2326 179.9004 57.808 -58.0385 -58.0621 179.8456 63.9991 57.7976 -64.2948 179.8587 -179.9092 -57.8103 57.9835 -57.7929 64.3059 -179.9003 57.9859 -179.9153 -64.1215 179.4052 -58.3906 57.3761 -58.4938 63.7104 179.4771 57.3402 179.5444 -64.6889 -179.7908 58.1182 -57.7467 58.107 -63.984 -179.8488 -57.6843 -179.7752 64.3599 179.6248 57.7466 -58.4825 57.6743 -64.2039 179.567 -58.5452 179.5765 63.3474 -179.8719 -57.7201 57.972 -57.7098 64.442 -179.8659 58.002 -179.8462 -64.154 178.3268 -59.8371 57.2038 -59.5466 62.2895 179.3305 56.1368 177.973 -64.9861 -59.4765 60.0457 -179.714 178.6021 -61.8756 58.3646 62.4211 -178.0566 -57.8163 176.6866 -3.5748 53.0097 -127.2517 -60.335</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="8.8677"
                                 y3="0.5591"
                                 z3="-0.1947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.8120"
                                 y3="-1.4466"
                                 z3="-0.0549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.1394"
                                 y3="0.5302"
                                 z3="0.1962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.3896"
                                 y3="-0.3518"
                                 z3="0.2237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.1684"
                                 y3="-0.2654"
                                 z3="0.2450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.6629"
                                 y3="0.4882"
                                 z3="0.0999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.4192" y3="0.6120" z3="0.1435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.9126"
                                 y3="-0.3940"
                                 z3="0.0889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.6905"
                                 y3="-0.2412"
                                 z3="0.1258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.1839"
                                 y3="0.4434"
                                 z3="-0.0683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.9748"
                                 y3="0.5819"
                                 z3="-0.0102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.4342"
                                 y3="-0.4386"
                                 z3="-0.0453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.2433"
                                 y3="-0.2721"
                                 z3="-0.0530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-8.7340"
                                 y3="0.3476"
                                 z3="-0.2305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.4967"
                                 y3="0.6010"
                                 z3="-0.1160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-9.9777"
                                 y3="-0.5277"
                                 z3="-0.2338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.7617"
                                 y3="-0.2261"
                                 z3="-0.1161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.1675"
                                 y3="1.2285"
                                 z3="1.0418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.1495"
                                 y3="1.1387"
                                 z3="-0.7168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.4127"
                                 y3="-0.9274"
                                 z3="1.1567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.3448"
                                 y3="-1.0734"
                                 z3="-0.6011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.1717"
                                 y3="-0.9913"
                                 z3="-0.5777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.2034"
                                 y3="-0.8432"
                                 z3="1.1768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.7189"
                                 y3="1.1972"
                                 z3="0.9348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.6245"
                                 y3="1.0785"
                                 z3="-0.8237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.4515"
                                 y3="1.3082"
                                 z3="0.9899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.3714"
                                 y3="1.2148"
                                 z3="-0.7712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.9625"
                                 y3="-0.9688"
                                 z3="1.0216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.8465"
                                 y3="-1.1167"
                                 z3="-0.7335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.6361"
                                 y3="-0.9533"
                                 z3="-0.7071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.7406"
                                 y3="-0.8350"
                                 z3="1.0469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.2437"
                                 y3="1.1818"
                                 z3="0.7403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.1441"
                                 y3="0.9995"
                                 z3="-1.0127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.9185"
                                 y3="1.1889"
                                 z3="-0.9223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.0366"
                                 y3="1.2820"
                                 z3="0.8323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.4768"
                                 y3="-0.9832"
                                 z3="0.9061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.3582"
                                 y3="-1.1931"
                                 z3="-0.8383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.2103"
                                 y3="-0.9413"
                                 z3="-0.9217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.2839"
                                 y3="-0.9122"
                                 z3="0.8371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.8255"
                                 y3="1.0908"
                                 z3="0.5705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.6910"
                                 y3="0.9026"
                                 z3="-1.1753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.4822"
                                 y3="1.2042"
                                 z3="-1.0304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.5297"
                                 y3="1.2684"
                                 z3="0.7523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.9384"
                                 y3="-1.2583"
                                 z3="-1.0479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-10.0745"
                                 y3="-1.0713"
                                 z3="0.7113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-10.8743"
                                 y3="0.0854"
                                 z3="-0.3684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.6929"
                                 y3="0.0287"
                                 z3="-0.1956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 30 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h16H,2-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,1,2/CRV:15.3,17.1/rA:47OO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.492314 3.061772 0.000000 11.338006 10.178320 2.158752 1.096818 2.772169 2.160413 4.190787 2.744318 5.155113 4.162120 6.559461 5.158864 7.649951 6.555796 9.011718 7.661192 10.153545 3.063315 2.517045 1.765159 0.000000 8.841428 7.671688 2.152410 2.758887 1.097168 4.165599 2.155680 5.162483 2.720646 6.535404 4.154586 7.644517 5.149144 9.012474 6.538670 10.165801 7.642428 3.056755 2.510342 3.113093 2.517948 0.000000 8.883555 7.731233 2.156598 2.805980 1.096964 4.228548 2.159510 5.249644 2.766346 6.633492 4.202777 7.745332 5.219114 9.125547 6.585034 10.283196 7.692873 2.487877 3.056794 2.617532 3.115645 1.761025 0.000000 12.653278 11.871430 2.764822 2.161505 4.210240 1.096757 5.231509 2.161570 6.618450 2.765981 7.775901 4.176110 9.135405 5.218330 10.286793 6.596475 11.616125 2.553834 3.054999 2.503862 3.066393 4.713168 4.427893 0.000000 12.518805 11.737151 2.741633 2.160505 4.163445 1.096798 5.156744 2.158772 6.520919 2.743084 7.658835 4.173885 9.003109 5.195488 10.157142 6.579590 11.482518 3.088598 2.478039 3.068237 2.513535 4.330788 4.727341 1.765028 0.000000 7.547480 7.009743 2.819221 4.254023 2.162739 5.255624 1.096417 6.649139 2.163892 7.756739 2.809761 9.114747 4.238247 10.303230 5.213175 11.640214 6.587559 2.620726 3.115567 4.467412 4.755543 3.063161 2.494235 5.171885 5.395154 0.000000 7.546973 7.005531 2.776447 4.193946 2.161218 5.160517 1.096508 6.543444 2.159762 7.627036 2.785206 8.988841 4.209310 10.156944 5.203339 11.494659 6.583410 3.119803 2.522635 4.756599 4.367486 2.518650 3.065011 5.368603 4.998035 1.765393 0.000000 13.967401 12.828679 4.188601 2.763539 5.236794 2.159014 6.632954 1.096729 7.739526 2.161946 9.129327 2.743846 10.285840 4.186272 11.622034 5.188721 12.796532 4.385266 4.690689 2.553712 3.081631 5.377572 5.169757 2.499126 3.063791 6.806257 6.935455 0.000000 13.826709 12.680968 4.161636 2.745480 5.179903 2.161289 6.558699 1.096816 7.636181 2.159871 9.012421 2.762179 10.147931 4.184476 11.489125 5.189011 12.654685 4.710275 4.330695 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 30 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h16H,2-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,1,2/CRV:15.3,17.1/rA:47OO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.320993 0.000000 10.131516 9.337038 0.000000 11.456958 10.470680 1.545377 0.000000 8.884088 7.910687 1.545380 2.582792 0.000000 12.714314 11.870415 2.582810 1.545430 3.966117 0.000000 7.549248 6.841368 2.582287 3.965745 1.545356 5.165096 0.000000 14.033554 13.039700 3.966142 2.582881 5.165671 1.545403 6.512195 0.000000 6.319990 5.373135 3.965236 5.164846 2.582060 6.511744 1.545264 7.747718 0.000000 15.297443 14.421640 5.165948 3.966450 6.512899 2.583137 7.748232 1.545565 9.079101 0.000000 4.968312 4.447285 5.163273 6.510597 3.964414 7.746078 2.580989 9.077560 1.545241 10.329212 0.000000 16.612373 15.613511 6.512961 5.166021 7.748810 3.966501 9.079529 2.583141 10.330851 1.545453 11.651833 0.000000 3.788456 2.918078 6.504907 7.740109 5.157344 9.071714 3.959628 10.322963 2.575301 11.645916 1.544411 12.906081 0.000000 17.880803 16.982821 7.749314 6.513512 9.080505 5.166503 10.331599 3.966969 11.653691 2.583367 12.912579 1.546002 14.223616 0.000000 2.409019 2.483027 7.722713 9.055172 6.488757 10.305511 5.140438 11.628912 3.944351 12.888638 2.559458 14.206239 1.540424 15.472002 0.000000 19.186206 18.183026 9.074549 7.742667 10.325455 6.507837 11.647912 5.159789 12.907494 3.961766 14.223282 2.576654 15.482714 1.544176 16.779249 0.000000 1.407362 1.250123 9.036930 10.292992 7.710341 11.611774 6.469016 12.875759 5.128454 14.189830 3.921474 15.458814 2.553581 16.769711 1.515786 18.035428 0.000000 10.190917 9.527875 1.110298 2.179821 2.179926 2.810322 2.810626 4.252716 4.251159 5.282706 5.280029 6.690520 6.680860 7.827485 7.799220 9.202949 9.155614 0.000000 10.189209 9.564901 1.110328 2.180070 2.180328 2.812076 2.811048 4.254532 4.254795 5.284828 5.282182 6.693210 6.688628 7.829056 7.803146 9.205641 9.171082 1.775947 0.000000 11.561696 10.435925 2.180080 1.110298 2.810491 2.180021 4.252897 2.810944 5.280677 4.253814 6.688498 5.283169 7.814850 6.692667 9.183356 7.820524 10.348248 2.535912 3.095618 0.000000 11.561849 10.471815 2.180097 1.110250 2.812336 2.180033 4.254330 2.811734 5.285347 4.254145 6.691664 5.284606 7.823296 6.692305 9.188284 7.821737 10.363753 3.095427 2.535001 1.775798 0.000000 9.017368 7.910183 2.180115 2.811566 1.110188 4.254605 2.180149 5.284647 2.813015 6.693101 4.253525 7.829395 5.279418 9.210794 6.671621 10.386003 7.802770 3.095490 2.535975 3.133247 2.584212 0.000000 9.019863 7.866131 2.179951 2.811214 1.110245 4.253044 2.180091 5.282838 2.808341 6.690961 4.251427 7.826684 5.270279 9.208972 6.667602 10.383174 7.785234 2.535122 3.095688 2.581776 3.135805 1.775766 0.000000 12.760381 12.019713 2.810947 2.180010 4.252834 1.110303 5.281985 2.179966 6.688548 2.811823 7.823220 4.253729 9.197427 5.285095 10.361702 6.687559 11.703040 2.581259 3.135032 2.535647 3.095491 4.787846 4.444540 0.000000 12.761425 12.051636 2.811797 2.180221 4.254724 1.110338 5.284027 2.180146 6.693012 2.811495 7.826825 4.254534 9.205422 5.283753 10.366973 6.688005 11.717596 3.133631 2.584065 3.095660 2.535429 4.448468 4.788159 1.775895 0.000000 7.632128 7.103792 2.808068 4.251125 2.179586 5.279434 1.110308 6.687931 2.180094 7.823375 2.810566 9.204868 4.246366 10.387138 5.258044 11.745258 6.637545 2.578982 3.130235 4.444750 4.786402 3.095286 2.536751 5.160239 5.458252 0.000000 7.624357 7.146261 2.812653 4.254518 2.179932 5.285452 1.110338 6.693255 2.180708 7.830031 2.809225 9.211375 4.251967 10.393605 5.258362 11.752120 6.652617 3.136961 2.584405 4.788162 4.446607 2.533765 3.095521 5.464155 5.168469 1.776145 0.000000 14.118930 13.011651 4.253689 2.811595 5.283143 2.180151 6.690745 1.110312 7.825267 2.180197 9.205758 2.810872 10.378934 4.255198 11.728750 5.276460 12.919756 4.445441 4.788553 2.582566 3.135216 5.462703 5.164338 2.535363 3.095717 6.812316 7.044336 0.000000 14.119614 13.040768 4.254042 2.811349 5.284311 2.180090 6.692118 1.110273 7.828753 2.180025 9.208571 2.812190 10.385701 4.253828 11.733150 5.277213 12.932635 4.787238 4.447320 3.133644 2.583195 5.167404 5.462413 3.095522 2.535852 7.040570 6.817387 1.775756 0.000000 6.503427 5.367574 4.254438 5.283886 2.810236 6.693180 2.180221 7.828921 1.109947 9.211183 2.179999 10.393036 2.807163 11.757535 4.235737 12.957720 5.262817 4.786876 4.450530 5.458890 5.168574 2.584374 3.129089 7.042528 6.820633 3.095656 2.537339 7.948062 7.751750 0.000000 6.510842 5.310793 4.252128 5.282761 2.811723 6.689417 2.179978 7.825908 1.109988 9.206631 2.179870 10.388771 2.797913 11.752986 4.233545 12.952977 5.242641 4.441442 4.788070 5.162626 5.465616 3.139141 2.580864 6.810066 7.043206 2.534337 3.095944 7.745173 7.950540 1.775481 0.000000 15.335241 14.544518 5.283150 4.253818 6.691043 2.811047 7.826106 2.180225 9.206366 1.110335 10.386668 2.180049 11.743716 2.813328 12.933100 4.251200 14.264202 5.163917 5.462593 4.446840 4.788056 7.043802 6.814285 2.582659 3.133336 7.742896 7.950960 2.536371 3.095588 9.467723 9.294528 0.000000 15.337272 14.571602 5.284855 4.254512 6.693039 2.812412 7.828691 2.180254 9.210494 1.110383 10.390565 2.180174 11.750910 2.810149 12.938491 4.250492 14.277121 5.462634 5.167816 4.788402 4.446625 6.818126 7.043683 3.136219 2.583752 7.946077 7.752220 3.095761 2.534946 9.304489 9.467320 1.775942 0.000000 5.080465 4.899002 5.284064 6.691046 4.252149 7.828596 2.811633 9.209224 2.178881 10.392429 1.110431 11.755928 2.184001 12.963938 2.787844 14.309904 4.214813 5.464612 5.166987 7.041574 6.814438 4.442563 4.785842 7.950536 7.751049 3.139330 2.582583 9.466745 9.299655 2.530997 3.094615 10.483874 10.334797 0.000000 5.098715 4.849313 5.273465 6.683101 4.247498 7.816509 2.803290 9.199008 2.178569 10.379474 1.110450 11.744182 2.182428 12.950868 2.792833 14.297443 4.200254 5.153948 5.450644 6.808601 7.037026 4.783564 4.443021 7.735201 7.937966 2.574970 3.123536 9.290253 9.459541 3.094475 2.537137 10.317853 10.472107 1.776883 0.000000 16.686851 15.592839 6.694112 5.286825 7.830238 4.256125 9.210662 2.814630 10.391700 2.181142 11.754247 1.110358 12.953416 2.179966 14.290359 2.801631 15.497954 6.816050 7.046789 5.168075 5.467129 7.953864 7.749841 4.447128 4.790432 9.297317 9.471728 2.585511 3.139347 10.486083 10.330660 2.535176 3.096440 11.960968 11.817624 0.000000 16.685706 15.614455 6.692875 5.284132 7.828671 4.254947 9.210066 2.811544 10.392080 2.180980 11.754786 1.110330 12.956658 2.179553 14.292267 2.803440 15.506583 7.043049 6.818778 5.460983 5.166806 7.751009 7.948653 4.788657 4.449182 9.464812 9.303116 3.132291 2.583613 10.335340 10.482829 3.096212 2.537684 11.827908 11.949949 1.775830 0.000000 4.078926 2.890083 6.693735 7.827615 5.282075 9.211602 4.255890 10.391992 2.808734 11.758044 2.184369 12.964076 1.107064 14.317733 2.175262 15.532916 2.801499 7.041576 6.826079 7.941393 7.752986 5.168845 5.451005 9.466142 9.309390 4.787846 4.457435 10.477866 10.336112 2.584528 3.120086 11.958128 11.835167 2.547220 3.099650 13.035898 12.919655 0.000000 4.094094 2.805510 6.690468 7.827477 5.285074 9.206824 4.254531 10.389539 2.815336 11.752300 2.184946 12.959988 1.106758 14.311734 2.174733 15.527978 2.774757 6.808392 7.045821 7.744339 7.955815 5.471129 5.162607 9.291518 9.469251 4.442386 4.791563 10.326856 10.486685 3.144396 2.581760 11.818559 11.959539 3.101049 2.540423 12.912314 13.037965 1.767824 0.000000 17.911137 17.085773 7.825561 6.690409 9.207193 5.281468 10.387916 4.252508 11.751233 2.808429 12.956472 2.178435 14.301957 1.109293 15.507012 2.182148 16.830861 7.745569 7.947042 6.815922 7.041718 9.466708 9.297708 5.164314 5.458118 10.324546 10.482241 4.447588 4.785939 11.957636 11.820609 2.581659 3.128347 13.034796 12.899499 2.534820 3.093423 14.480600 14.364773 0.000000 17.911552 17.106453 7.826035 6.689273 9.206980 5.282093 10.388895 4.251162 11.752757 2.809952 12.958453 2.178090 14.306123 1.109348 15.510253 2.182447 16.840077 7.947775 7.747622 7.040999 6.811911 9.297851 9.464741 5.462999 5.163561 10.477283 10.332024 4.785982 4.441550 11.826704 11.954673 3.136394 2.579812 12.914599 13.022449 3.093500 2.531975 14.377146 14.478777 1.774612 0.000000 2.596073 3.195260 7.844544 9.224329 6.705769 10.408367 5.300178 11.771148 4.266891 12.980104 2.827988 14.331269 2.199169 15.555666 1.107534 16.892491 2.134852 7.967666 7.767199 9.480620 9.314226 6.827563 7.055241 10.500300 10.351259 5.483198 5.182798 11.972803 11.842104 4.454822 4.798693 13.053267 12.935005 2.600216 3.158599 14.499626 14.390514 2.547191 3.105124 15.614346 15.514804 0.000000 2.647400 3.153960 7.812884 9.198472 6.684136 10.375034 5.270778 11.742316 4.251466 12.945674 2.802403 14.300335 2.195462 15.520843 1.108457 16.860344 2.130966 7.731086 7.929247 9.293538 9.460397 7.038681 6.815187 10.312307 10.463888 5.152152 5.440602 11.816603 11.948897 4.787205 4.454407 12.894934 13.017811 3.113026 2.577260 14.363323 14.471032 3.103578 2.559865 15.476554 15.578162 1.763413 0.000000 19.286593 18.221738 9.240542 7.859105 10.422779 6.722706 11.786367 5.314607 12.993858 4.282793 14.344385 2.840518 15.562231 2.197805 16.888923 1.106525 18.113701 9.496844 9.332305 7.979119 7.780786 10.364991 10.512968 7.072623 6.847043 11.985448 11.859820 5.491237 5.197592 12.949322 13.066121 4.814067 4.474244 14.405152 14.502804 3.158968 2.613984 15.533622 15.630701 3.108247 2.550059 16.979094 17.041513 0.000000 19.290412 18.207226 9.243977 7.864620 10.427517 6.725747 11.789502 5.320205 12.997020 4.284604 14.346688 2.845111 15.562929 2.197938 16.890096 1.106543 18.109610 9.330521 9.502756 7.785197 7.989044 10.522617 10.366951 6.845894 7.075866 11.854911 11.995252 5.202642 5.501809 13.074636 12.947748 4.471946 4.814955 14.517403 14.395573 2.617140 3.169368 15.634858 15.529370 2.546310 3.108482 17.074524 16.951964 1.785583 0.000000 20.076124 19.139462 9.945552 8.673911 11.251576 7.363650 12.527318 6.100485 13.830382 4.782400 15.107976 3.540642 16.403605 2.205377 17.667275 1.105704 18.952926 10.021712 10.022840 8.792279 8.791474 11.343673 11.342190 7.468090 7.466226 12.584692 12.590769 6.268091 6.266142 13.907411 13.903184 4.942143 4.938319 15.162178 15.149537 3.820047 3.818794 16.477389 16.471832 2.532938 2.529825 17.754185 17.720109 1.787518 1.787501 0.000000 0.995967 2.389161 10.965318 12.248286 9.666645 13.545693 8.386997 14.830399 7.086516 16.127168 5.813580 17.412997 4.515755 18.709350 3.274722 19.989366 1.970700 11.049932 11.056753 12.312104 12.320009 9.755694 9.748570 13.612921 13.620941 8.500886 8.503842 14.882908 14.889954 7.204495 7.199656 16.183228 16.191020 5.978874 5.982903 17.460151 17.464187 4.688452 4.687363 18.755816 18.760923 3.520824 3.551925 20.071159 20.070785 20.897730 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.8792481 0.0547379 0.0542364</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= 205 206 206 206 206 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="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= 13203 NPrTT= 64708 LenC2= 9123 LenP2D= 28269.</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= 230 RedAO= T EigKep= 1.09D-03 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 199 200 202 203 203 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">-738.496340768372</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.697567677718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201226909346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.909824210978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212256533260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.556967773569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.352856437409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.896510729884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.339542956315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.054020305746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157509575862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.054043850917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023545171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.054523661441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000479810524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.054534463019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010801578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.054750380973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000215917954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.054750224272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000156701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.054750486845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.054750518683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.054750527781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.054750528286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.054750528298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-739.054750528</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">7.360806710684e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.894566843766e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.332049002348e+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=359206079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180104 IEndB=      180104 NGot=   939524096 MDV=   586481098</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481098 LenY=   586427757</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=  26565 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">-2.93237338e-02 6.00580495e-01 -2.28017713e-02</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 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017144002 0.026776884 -0.001937637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005196123 -0.044573938 0.002239728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003951766 -0.004843400 0.000417904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003168808 0.009788253 -0.000656703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002886682 0.005076701 -0.000347916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000587316 -0.011712921 0.000892159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000480879 -0.007583803 0.000409118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000595668 0.011740136 -0.000417766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003706766 0.004298444 -0.000870213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003077939 -0.009666335 0.001209004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000958910 -0.002074366 0.000385627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003624692 0.004943742 -0.001341188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002198102 0.001651634 0.001360941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002144527 0.000679485 0.000085142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000602680 -0.008719456 -0.000232157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003054096 -0.000571173 0.000016164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024425350 0.021086057 -0.000787735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000651439 0.005912725 0.005699101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000482514 0.005139315 -0.006401709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000567871 -0.005028735 0.006359799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000109022 -0.005760457 -0.005520751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000464981 -0.005895206 -0.005644488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000720846 -0.005118682 0.006429454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000473062 0.005579481 0.005474283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000481967 0.004793531 -0.006256105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000274867 0.005994707 0.005694491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000549953 0.005287680 -0.006415988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000554817 -0.004795434 0.006285876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000558687 -0.005616934 -0.005394065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001036579 -0.005890733 -0.005502977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000164604 -0.005101138 0.006249474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033391 0.006047541 0.005377579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000421397 0.004744700 -0.006454170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000894746 0.005621709 -0.006463532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000560645 0.006225035 0.005921818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000071952 -0.004785145 0.006715531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000748363 -0.006294995 -0.005381342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000520545 -0.004554883 -0.004026315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000944516 -0.004517876 0.004137021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000466168 0.006656730 0.005152393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001573766 0.005332094 -0.006255857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001455942 0.007780998 -0.003202589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001115239 0.007755872 0.002734840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000700765 -0.005713191 -0.004978806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001635686 -0.004618139 0.005897308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007428126 0.002137718 -0.000780381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009543276 -0.007614235 0.000125636</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044573938</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006989851</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-739.063883591365</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064135474449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000251883084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064136251035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000776586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064134460959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001790076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064380423656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000245962697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064380274467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000149189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064380529572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000255105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064380556066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064380567965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064380568323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064380568333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-739.064380568</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.350528050279e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.862608728693e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.316673450979e+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=359206079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180104 IEndB=      180104 NGot=   939524096 MDV=   586481098</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481098 LenY=   586427757</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=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="230">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-18.808982 -18.767365 -10.037816 -9.916870 -9.895758 -9.891811 -9.887047 -9.885383 -9.884397 -9.883841 -9.883133 -9.882476 -9.882175 -9.881923 -9.881763 -9.881603 -9.876353 -1.014970 -0.935169 -0.737343 -0.727034 -0.716006 -0.699707 -0.678757 -0.653717 -0.625452 -0.595484 -0.566065 -0.539202 -0.518702 -0.514858 -0.509878 -0.504389 -0.503123 -0.442229 -0.438314 -0.425996 -0.417051 -0.410156 -0.403747 -0.387410 -0.378277 -0.373775 -0.369427 -0.366307 -0.352484 -0.351040 -0.345449 -0.337403 -0.332276 -0.324832 -0.313293 -0.311869 -0.306951 -0.296754 -0.293343 -0.284814 -0.283163 -0.277305 -0.276843 -0.274637 -0.274406 -0.272341 -0.271510 -0.268619 -0.267686 -0.246690 -0.232896 -0.050509 0.038830 0.080065 0.086084 0.087599 0.088156 0.092976 0.097962 0.110705 0.110992 0.122827 0.128095 0.135891 0.138263 0.145624 0.146377 0.148708 0.153047 0.154315 0.160540 0.161616 0.165248 0.175404 0.177412 0.178414 0.182028 0.185194 0.189947 0.190552 0.193668 0.196126 0.199208 0.203244 0.203717 0.206331 0.218522 0.221614 0.225130 0.227154 0.232797 0.241278 0.241872 0.246241 0.248692 0.254686 0.261790 0.276384 0.277393 0.281950 0.282374 0.295678 0.303186 0.308731 0.310503 0.311068 0.311875 0.321203 0.321863 0.333799 0.342528 0.345628 0.362557 0.365811 0.371570 0.374670 0.385717 0.391672 0.392603 0.406749 0.412198 0.425944 0.436894 0.442929 0.445035 0.462763 0.471451 0.483353 0.484334 0.498507 0.502748 0.510022 0.517181 0.525570 0.526805 0.533547 0.550021 0.557004 0.559194 0.582024 0.611148 0.635611 0.650355 0.652184 0.725973 0.745646 0.787552 0.804667 0.836169 0.840737 0.851411 0.871245 0.883380 0.901283 0.921350 0.936732 0.954155 0.954552 0.965244 0.976999 0.980123 0.993899 0.994982 1.005745 1.007587 1.027484 1.029616 1.038441 1.048936 1.079680 1.086541 1.095856 1.113847 1.115663 1.118931 1.130813 1.151421 1.153192 1.168576 1.176185 1.178911 1.183708 1.184983 1.187675 1.201858 1.226431 1.233225 1.284444 1.342747 1.352477 1.398259 1.454943 1.516879 1.562927 1.578823 1.678344 22.391348 22.489673 22.527618 22.557908 22.579759 22.599861 22.619951 22.638844 22.654883 22.667219 22.677049 22.686859 22.693918 22.696556 22.697354 41.452578 41.522085</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="230">29.116241 29.117234 15.957875 15.955914 15.958031 15.958101 15.958093 15.958100 15.958936 15.958132 15.958104 15.958201 15.958144 15.958272 15.958157 15.957967 15.957732 2.510551 2.858885 1.355873 1.325780 1.345856 1.367971 1.393676 1.423880 1.461229 1.510459 1.569322 1.605690 1.524863 1.210673 1.167560 1.262119 1.267518 1.626926 0.958311 0.832238 0.880619 2.217625 0.939811 1.013935 1.063222 1.161103 1.100738 1.124398 1.368939 1.150781 1.223235 1.906161 1.127350 1.317081 1.106786 1.412895 1.250247 1.104097 1.202046 1.133062 1.198601 1.432348 1.244565 1.577334 1.822459 1.179845 1.042505 1.023580 1.004726 1.587147 2.426550 2.264880 1.558367 1.089991 0.962287 0.960057 1.003328 0.933915 0.997614 1.053595 1.067118 1.045948 1.055395 1.221603 1.902658 1.243949 1.406816 0.874222 1.164310 1.137538 1.355030 1.585084 1.011977 1.146021 1.249637 1.096130 0.843726 1.494407 1.330934 1.173504 1.041828 1.200360 1.141524 1.107322 1.160223 1.256112 1.140743 1.412342 1.351094 1.635026 1.574956 1.491367 1.435491 1.435891 1.704052 1.518807 1.322313 1.189013 1.508476 1.272502 1.469725 1.972523 1.070502 1.063500 1.063950 1.547150 1.020729 1.302997 1.291439 1.862099 1.707610 1.391464 1.541926 1.725774 1.689712 1.417404 2.063784 1.701582 1.532249 1.390363 2.196148 2.474132 2.230508 1.402831 2.246785 2.252910 2.187473 2.483238 1.461780 2.916404 3.042110 2.812713 2.938745 2.475754 1.243196 1.728008 2.274964 1.121484 1.116536 2.185362 2.579460 1.969544 1.921480 2.586778 2.001533 2.490542 2.731705 2.590242 3.071056 2.331745 3.065373 2.644544 2.908582 3.048907 3.065075 3.023896 3.131291 3.146785 2.364375 3.103156 3.133952 3.047538 2.434129 3.081953 3.105656 3.039868 3.079763 2.456991 2.651135 2.521565 2.575355 2.666097 2.600229 2.584682 2.548013 2.769429 2.543837 2.542806 2.542917 2.554110 2.566591 2.550881 2.548911 2.575810 2.590117 2.842476 2.641769 2.683953 2.738318 2.877367 2.778908 2.815225 2.889396 4.626188 2.956755 5.154185 57.404755 57.416348 57.416769 57.416928 57.415330 57.412297 57.407794 57.401689 57.393654 57.384811 57.379764 57.377204 57.372514 57.374331 57.371760 105.854775 105.843186</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.350528050279D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2623.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-20T16:54:45.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.396846 -0.216364 -0.400736 -0.403491 -0.396300 -0.400915 -0.401361 -0.398527 -0.392420 -0.390835 -0.380014 -0.360922 -0.386738 -0.370434 -0.498425 -0.701150 0.153485 0.202182 0.196865 0.204257 0.200087 0.197236 0.202465 0.203888 0.200879 0.202620 0.198801 0.201675 0.201206 0.199845 0.202249 0.198537 0.197769 0.196012 0.193228 0.193519 0.191200 0.221402 0.221327 0.199037 0.198659 0.250758 0.250724 0.211177 0.211218 0.216967 0.376206</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="63">-9.89181 -9.88705 -9.88538 -9.88440 -9.88384 -9.88313 -9.88248 -9.88218 -9.88192 -9.88176 -9.88160 -9.87635 -1.01497 -0.93517 -0.73734 -0.72703 -0.71601 -0.69971 -0.67876 -0.65372 -0.62545 -0.59548 -0.56606 -0.53920 -0.51870 -0.51486 -0.50988 -0.50439 -0.50312 -0.44223 -0.43831 -0.42600 -0.41705 -0.41016 -0.40375 -0.38741 -0.37828 -0.37377 -0.36943 -0.36631 -0.35248 -0.35104 -0.34545 -0.33740 -0.33228 -0.32483 -0.31329 -0.31187 -0.30695 -0.29675 -0.29334 -0.28481 -0.28316 -0.27730 -0.27684 -0.27464 -0.27441 -0.27234 -0.27151 -0.26862 -0.26769 -0.24669 -0.23290</array>
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                     </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>
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                        <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 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.418257 -0.231121 -0.386093 -0.385992 -0.386210 -0.384849 -0.384101 -0.382010 -0.385222 -0.372935 -0.368830 -0.353315 -0.376392 -0.356820 -0.487926 -0.696660 0.170781 0.193347 0.193490 0.193647 0.193764 0.194463 0.194282 0.192804 0.192843 0.193018 0.193226 0.191927 0.191934 0.196337 0.196350 0.189300 0.189161 0.191563 0.190943 0.187651 0.187582 0.216082 0.219699 0.194711 0.194641 0.252492 0.251705 0.209604 0.209671 0.214830 0.374882</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.90117565e-01 5.85059598e-01 -7.91429810e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                  <bond atomRefs2="a8 a10" order="S"/>
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                  <bond atomRefs2="a8 a29" order="S"/>
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                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
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                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h16H,2-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,1,2/CRV:15.3,17.1/rA:47OO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000013849</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-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">
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               <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(C15H30O2)]</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="9.0145"
                        y3="0.67567"
                        z3="-0.00694"/>
                  <atom elementType="O"
                        id="a2"
                        x3="8.02012"
                        y3="-1.39861"
                        z3="0.30217"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.11549"
                        y3="0.50156"
                        z3="-0.03004"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.39518"
                        y3="-0.36395"
                        z3="0.00842"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.18735"
                        y3="-0.32823"
                        z3="0.01744"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.69805"
                        y3="0.46605"
                        z3="-0.03612"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.46652"
                        y3="0.53803"
                        z3="-0.0206"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.97781"
                        y3="-0.39934"
                        z3="0.00362"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.7691"
                        y3="-0.2915"
                        z3="0.03444"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-6.28093"
                        y3="0.43049"
                        z3="-0.04142"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.04719"
                        y3="0.57602"
                        z3="-0.00615"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-7.5607"
                        y3="-0.43487"
                        z3="0.00057"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.34403"
                        y3="-0.25974"
                        z3="0.0640"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-8.86405"
                        y3="0.39513"
                        z3="-0.04966"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.60617"
                        y3="0.62191"
                        z3="0.01293"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-10.1370"
                        y3="-0.47779"
                        z3="-0.00405"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.89534"
                        y3="-0.16806"
                        z3="0.12053"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.12838"
                        y3="1.21172"
                        z3="0.82334"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.12108"
                        y3="1.12271"
                        z3="-0.95036"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.38887"
                        y3="-0.98625"
                        z3="0.92791"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.3835"
                        y3="-1.0731"
                        z3="-0.84576"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.20046"
                        y3="-1.03866"
                        z3="-0.83557"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.19262"
                        y3="-0.94899"
                        z3="0.93791"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.70938"
                        y3="1.17561"
                        z3="0.81779"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.70491"
                        y3="1.08795"
                        z3="-0.95593"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.45029"
                        y3="1.25141"
                        z3="0.83006"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.46311"
                        y3="1.15543"
                        z3="-0.94345"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.9712"
                        y3="-1.0209"
                        z3="0.92362"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.96644"
                        y3="-1.10929"
                        z3="-0.84993"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.78455"
                        y3="-1.00678"
                        z3="-0.81416"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.77305"
                        y3="-0.90653"
                        z3="0.95845"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.2918"
                        y3="1.14163"
                        z3="0.81123"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.28838"
                        y3="1.05075"
                        z3="-0.96238"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.04552"
                        y3="1.18441"
                        z3="-0.93508"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.02484"
                        y3="1.29702"
                        z3="0.83811"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.55651"
                        y3="-1.05271"
                        z3="0.92315"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.54976"
                        y3="-1.14838"
                        z3="-0.85009"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.36864"
                        y3="-0.98603"
                        z3="-0.77116"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.35421"
                        y3="-0.86232"
                        z3="0.99228"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.87324"
                        y3="1.10972"
                        z3="0.79876"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.86785"
                        y3="1.00996"
                        z3="-0.97304"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.64555"
                        y3="1.21275"
                        z3="-0.92301"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.60113"
                        y3="1.36764"
                        z3="0.83302"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-10.1635"
                        y3="-1.18331"
                        z3="-0.85608"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-10.17355"
                        y3="-1.07584"
                        z3="0.92624"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-11.05438"
                        y3="0.1380"
                        z3="-0.04633"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.84299"
                        y3="0.12919"
                        z3="0.07622"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
               </bondArray>
               <formula concise="C 15 H 30 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h16H,2-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,1,2/CRV:15.3,17.1/rA:47OO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;/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-24966.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=000013849-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">000013849</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 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 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 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 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 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 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">0.000075 0.000021 0.222687 0.024131</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.257935e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1071.8181102589</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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="9.014505"
                                 y3="0.675674"
                                 z3="-0.006939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="8.020117"
                                 y3="-1.398609"
                                 z3="0.30217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.115488"
                                 y3="0.501564"
                                 z3="-0.030042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.395176"
                                 y3="-0.363946"
                                 z3="0.008419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.187353"
                                 y3="-0.328226"
                                 z3="0.017439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.698047"
                                 y3="0.466053"
                                 z3="-0.036124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.466524"
                                 y3="0.53803"
                                 z3="-0.020599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.97781"
                                 y3="-0.399335"
                                 z3="0.003618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.769096"
                                 y3="-0.291499"
                                 z3="0.034441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.280934"
                                 y3="0.430491"
                                 z3="-0.04142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.047193"
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                           <atom elementType="C"
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                                 x3="-7.560704"
                                 y3="-0.434869"
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                                 id="a13"
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                                 y3="-0.259737"
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                                 y3="0.621914"
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                                 id="a16"
                                 x3="-10.136996"
                                 y3="-0.477793"
                                 z3="-0.004052">
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                           <atom elementType="C"
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                                 x3="7.895341"
                                 y3="-0.168063"
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                                 id="a19"
                                 x3="-1.12108"
                                 y3="1.122707"
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                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.388867"
                                 y3="-0.986248"
                                 z3="0.927909">
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                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.383499"
                                 y3="-1.073104"
                                 z3="-0.845755">
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                                 id="a22"
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                                 y3="-1.038663"
                                 z3="-0.835571">
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                           <atom elementType="H"
                                 id="a23"
                                 x3="0.192621"
                                 y3="-0.948989"
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                                 id="a24"
                                 x3="-3.709378"
                                 y3="1.17561"
                                 z3="0.817792">
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                                 x3="-3.704905"
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                                 y3="1.251407"
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                                 id="a27"
                                 x3="1.463108"
                                 y3="1.155433"
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                              <property dictRef="g:atomicType">
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                                 id="a28"
                                 x3="-4.971196"
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                           <atom elementType="H"
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                                 y3="-1.006778"
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                                 x3="2.773054"
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                                 id="a32"
                                 x3="-6.291804"
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                                 id="a35"
                                 x3="4.024843"
                                 y3="1.297017"
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                                 id="a37"
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                           <atom elementType="H"
                                 id="a42"
                                 x3="6.645549"
                                 y3="1.212746"
                                 z3="-0.923014">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.60113"
                                 y3="1.367641"
                                 z3="0.833021">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-10.163498"
                                 y3="-1.183308"
                                 z3="-0.856075">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-10.173548"
                                 y3="-1.075836"
                                 z3="0.926242">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-11.054379"
                                 y3="0.138003"
                                 z3="-0.046327">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.842991"
                                 y3="0.129189"
                                 z3="0.076221">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 30 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h16H,2-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,1,2/CRV:15.3,17.1/rA:47OO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.133644 2.583196 5.167404 5.462414 3.095522 2.535853 7.040570 6.817387 1.775756 0.000000 6.503427 5.367575 4.254438 5.283886 2.810236 6.693180 2.180221 7.828921 1.109947 9.211183 2.179999 10.393035 2.807163 11.757534 4.235737 12.957720 5.262817 4.786875 4.450530 5.458890 5.168573 2.584374 3.129089 7.042528 6.820633 3.095656 2.537339 7.948062 7.751750 0.000000 6.510841 5.310793 4.252129 5.282761 2.811724 6.689418 2.179979 7.825909 1.109988 9.206631 2.179869 10.388771 2.797913 11.752986 4.233545 12.952977 5.242640 4.441441 4.788071 5.162627 5.465616 3.139142 2.580864 6.810066 7.043206 2.534337 3.095944 7.745173 7.950541 1.775481 0.000000 15.335241 14.544519 5.283149 4.253817 6.691042 2.811047 7.826105 2.180224 9.206365 1.110335 10.386668 2.180049 11.743715 2.813328 12.933099 4.251200 14.264201 5.163917 5.462594 4.446839 4.788056 7.043802 6.814286 2.582658 3.133336 7.742895 7.950959 2.536371 3.095588 9.467722 9.294528 0.000000 15.337271 14.571602 5.284855 4.254512 6.693038 2.812411 7.828690 2.180253 9.210493 1.110383 10.390565 2.180173 11.750909 2.810149 12.938490 4.250492 14.277121 5.462634 5.167816 4.788400 4.446625 6.818125 7.043683 3.136218 2.583752 7.946076 7.752219 3.095761 2.534946 9.304489 9.467320 1.775942 0.000000 5.080464 4.899002 5.284064 6.691047 4.252150 7.828597 2.811634 9.209224 2.178881 10.392430 1.110432 11.755928 2.184001 12.963938 2.787843 14.309905 4.214812 5.464612 5.166987 7.041574 6.814438 4.442564 4.785843 7.950536 7.751049 3.139331 2.582584 9.466745 9.299656 2.530997 3.094615 10.483874 10.334797 0.000000 5.098715 4.849314 5.273465 6.683100 4.247498 7.816509 2.803290 9.199008 2.178569 10.379474 1.110451 11.744181 2.182427 12.950868 2.792833 14.297443 4.200254 5.153947 5.450643 6.808600 7.037025 4.783564 4.443020 7.735201 7.937966 2.574970 3.123536 9.290253 9.459541 3.094475 2.537136 10.317852 10.472106 1.776883 0.000000 16.686851 15.592839 6.694112 5.286825 7.830239 4.256125 9.210662 2.814630 10.391700 2.181142 11.754247 1.110359 12.953416 2.179966 14.290359 2.801630 15.497954 6.816050 7.046790 5.168075 5.467130 7.953865 7.749841 4.447128 4.790433 9.297317 9.471728 2.585512 3.139348 10.486084 10.330661 2.535176 3.096440 11.960969 11.817624 0.000000 16.685706 15.614456 6.692875 5.284132 7.828671 4.254947 9.210066 2.811544 10.392080 2.180980 11.754786 1.110331 12.956658 2.179554 14.292267 2.803440 15.506582 7.043050 6.818778 5.460982 5.166806 7.751008 7.948653 4.788657 4.449182 9.464811 9.303115 3.132291 2.583613 10.335339 10.482829 3.096213 2.537685 11.827908 11.949949 1.775831 0.000000 4.078926 2.890084 6.693735 7.827615 5.282075 9.211602 4.255890 10.391992 2.808734 11.758044 2.184369 12.964076 1.107065 14.317732 2.175262 15.532916 2.801499 7.041575 6.826078 7.941393 7.752986 5.168845 5.451005 9.466142 9.309390 4.787846 4.457435 10.477865 10.336112 2.584528 3.120085 11.958127 11.835167 2.547220 3.099650 13.035899 12.919655 0.000000 4.094093 2.805510 6.690468 7.827477 5.285075 9.206825 4.254532 10.389539 2.815337 11.752300 2.184945 12.959988 1.106758 14.311734 2.174733 15.527979 2.774756 6.808392 7.045821 7.744340 7.955815 5.471130 5.162607 9.291519 9.469251 4.442386 4.791563 10.326856 10.486685 3.144396 2.581760 11.818559 11.959539 3.101049 2.540423 12.912315 13.037965 1.767824 0.000000 17.911137 17.085774 7.825561 6.690409 9.207193 5.281468 10.387916 4.252508 11.751233 2.808428 12.956473 2.178435 14.301957 1.109293 15.507012 2.182148 16.830861 7.745570 7.947042 6.815921 7.041719 9.466708 9.297709 5.164314 5.458118 10.324546 10.482241 4.447589 4.785939 11.957636 11.820609 2.581659 3.128348 13.034797 12.899499 2.534820 3.093423 14.480600 14.364774 0.000000 17.911552 17.106454 7.826034 6.689273 9.206980 5.282092 10.388895 4.251162 11.752757 2.809952 12.958453 2.178090 14.306122 1.109348 15.510252 2.182448 16.840076 7.947776 7.747623 7.040999 6.811912 9.297851 9.464742 5.462998 5.163561 10.477283 10.332024 4.785982 4.441550 11.826704 11.954673 3.136395 2.579813 12.914599 13.022449 3.093501 2.531975 14.377146 14.478777 1.774612 0.000000 2.596072 3.195260 7.844544 9.224328 6.705769 10.408367 5.300179 11.771148 4.266891 12.980104 2.827988 14.331269 2.199169 15.555666 1.107533 16.892490 2.134852 7.967665 7.767199 9.480620 9.314225 6.827563 7.055241 10.500300 10.351259 5.483198 5.182798 11.972803 11.842104 4.454821 4.798693 13.053266 12.935004 2.600215 3.158600 14.499626 14.390513 2.547192 3.105124 15.614346 15.514804 0.000000 2.647401 3.153960 7.812884 9.198472 6.684136 10.375034 5.270778 11.742315 4.251466 12.945674 2.802402 14.300334 2.195461 15.520842 1.108458 16.860343 2.130966 7.731085 7.929247 9.293538 9.460396 7.038681 6.815186 10.312307 10.463888 5.152152 5.440602 11.816602 11.948897 4.787205 4.454406 12.894933 13.017810 3.113026 2.577260 14.363323 14.471031 3.103578 2.559864 15.476553 15.578161 1.763413 0.000000 19.286592 18.221738 9.240542 7.859105 10.422778 6.722705 11.786367 5.314607 12.993857 4.282793 14.344384 2.840518 15.562230 2.197805 16.888922 1.106525 18.113700 9.496844 9.332305 7.979118 7.780786 10.364991 10.512968 7.072623 6.847043 11.985447 11.859819 5.491237 5.197591 12.949321 13.066120 4.814067 4.474244 14.405152 14.502803 3.158968 2.613983 15.533622 15.630701 3.108246 2.550059 16.979094 17.041512 0.000000 19.290412 18.207226 9.243978 7.864621 10.427517 6.725748 11.789502 5.320205 12.997020 4.284604 14.346688 2.845111 15.562929 2.197939 16.890096 1.106543 18.109610 9.330522 9.502757 7.785197 7.989045 10.522617 10.366952 6.845894 7.075866 11.854911 11.995252 5.202643 5.501809 13.074636 12.947749 4.471946 4.814956 14.517404 14.395572 2.617140 3.169369 15.634859 15.529370 2.546310 3.108483 17.074524 16.951964 1.785583 0.000000 20.076124 19.139462 9.945552 8.673912 11.251577 7.363650 12.527318 6.100485 13.830382 4.782400 15.107976 3.540642 16.403605 2.205377 17.667275 1.105705 18.952926 10.021712 10.022841 8.792279 8.791475 11.343673 11.342191 7.468090 7.466227 12.584692 12.590769 6.268092 6.266142 13.907412 13.903184 4.942144 4.938320 15.162179 15.149537 3.820047 3.818795 16.477389 16.471833 2.532938 2.529826 17.754186 17.720109 1.787519 1.787501 0.000000 0.995967 2.389161 10.965319 12.248286 9.666645 13.545693 8.386997 14.830400 7.086516 16.127169 5.813580 17.412998 4.515755 18.709350 3.274722 19.989366 1.970701 11.049932 11.056753 12.312105 12.320008 9.755695 9.748570 13.612921 13.620941 8.500886 8.503843 14.882907 14.889955 7.204495 7.199656 16.183228 16.191020 5.978874 5.982904 17.460151 17.464187 4.688453 4.687363 18.755816 18.760923 3.520824 3.551925 20.071159 20.070786 20.897731 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H30O2</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="9.123173"
                                 y3="-0.632133"
                                 z3="0.026603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="8.121892"
                                 y3="1.459191"
                                 z3="-0.077352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.007399"
                                 y3="-0.498232"
                                 z3="-0.007794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.290568"
                                 y3="0.362027"
                                 z3="0.032466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.292093"
                                 y3="0.336832"
                                 z3="0.039002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.590068"
                                 y3="-0.472945"
                                 z3="-0.017275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.574751"
                                 y3="-0.524129"
                                 z3="-0.001758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.873302"
                                 y3="0.387323"
                                 z3="0.021698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.874028"
                                 y3="0.311443"
                                 z3="0.03749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.17306"
                                 y3="-0.447529"
                                 z3="-0.027535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.155599"
                                 y3="-0.551038"
                                 z3="-0.000869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.456285"
                                 y3="0.41294"
                                 z3="0.009198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.449222"
                                 y3="0.292246"
                                 z3="0.023943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-8.756296"
                                 y3="-0.422614"
                                 z3="-0.034884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.714822"
                                 y3="-0.585417"
                                 z3="-0.005549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-10.03271"
                                 y3="0.445772"
                                 z3="-0.000934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.001242"
                                 y3="0.216105"
                                 z3="-0.022703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.011199"
                                 y3="-1.117954"
                                 z3="-0.929038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.016713"
                                 y3="-1.209774"
                                 z3="0.844526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.280548"
                                 y3="1.074642"
                                 z3="-0.818911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.287981"
                                 y3="0.980668"
                                 z3="0.954383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.296116"
                                 y3="0.956869"
                                 z3="0.959902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.301086"
                                 y3="1.048011"
                                 z3="-0.813517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.592309"
                                 y3="-1.092008"
                                 z3="-0.938973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.600641"
                                 y3="-1.185189"
                                 z3="0.834457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.567601"
                                 y3="-1.147341"
                                 z3="-0.920636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.567579"
                                 y3="-1.232201"
                                 z3="0.853481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.86297"
                                 y3="1.099262"
                                 z3="-0.830258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.871019"
                                 y3="1.006817"
                                 z3="0.943072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.880406"
                                 y3="0.936754"
                                 z3="0.954511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.881761"
                                 y3="1.017271"
                                 z3="-0.819143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.174842"
                                 y3="-1.068289"
                                 z3="-0.948131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.184237"
                                 y3="-1.158267"
                                 z3="0.825505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.150084"
                                 y3="-1.250752"
                                 z3="0.861353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.142322"
                                 y3="-1.182503"
                                 z3="-0.914202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.448341"
                                 y3="1.121422"
                                 z3="-0.845722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.454421"
                                 y3="1.036263"
                                 z3="0.928055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.464797"
                                 y3="0.929916"
                                 z3="0.928778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.463263"
                                 y3="0.986155"
                                 z3="-0.838151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.756413"
                                 y3="-1.047229"
                                 z3="-0.951611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.763871"
                                 y3="-1.128179"
                                 z3="0.821139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.750237"
                                 y3="-1.268232"
                                 z3="0.865737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.718795"
                                 y3="-1.24388"
                                 z3="-0.897227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-10.068269"
                                 y3="1.060869"
                                 z3="0.91819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-10.065367"
                                 y3="1.135196"
                                 z3="-0.865843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-10.947658"
                                 y3="-0.174473"
                                 z3="-0.028294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.949818"
                                 y3="-0.077005"
                                 z3="0.005584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 30 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h16H,2-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,1,2/CRV:15.3,17.1/rA:47OO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.8792482 0.0547379 0.0542364</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= 13203 NPrTT= 64708 LenC2= 9123 LenP2D= 28269.</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= 230 RedAO= T EigKep= 1.09D-03 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 199 200 202 203 203 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">-738.536443067375</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.723636331025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187193263650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.893552086403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169915755377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.324492173388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.569059913015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.878751316220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.554259142832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.062854179182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184102862963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.063118489585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000264310403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064049502029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000931012444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064071307886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021805857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064391144445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000319836559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064390307277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000837168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064391369607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001062330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064391394076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064391402926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064391404618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064391404632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.064391404652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-739.064391405</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.350527851770e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.862608745449e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.316673458608e+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=359206471.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180496 IEndB=      180496 NGot=   939524096 MDV=   586480706</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586480706 LenY=   586427365</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=  26565 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= 939523392 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=359039708.</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= 26565 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= 1.10D-14 1.00D-09 XBig12= 1.60D+02 3.49D+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= 1.10D-14 1.00D-09 XBig12= 4.60D+01 1.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.41D-01 7.41D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">139 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 8.28D-05 1.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 5.81D-09 6.58D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 3.04D-13 5.09D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.61D-16 1.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.17D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 618 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 171.51 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">232.607 -1.297 150.707 0.155 -0.163 131.220</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">260.001 -3.762 274.455 0.458 -1.860 233.346</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">PT2440.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-20T17:05:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.80898 -18.76736 -10.03781 -9.91687 -9.89576 -9.89181 -9.88705 -9.88538 -9.88440 -9.88384 -9.88313 -9.88248 -9.88218 -9.88192 -9.88176 -9.88160 -9.87635 -1.01497 -0.93517 -0.73734 -0.72703 -0.71601 -0.69971 -0.67876 -0.65372 -0.62545 -0.59548 -0.56606 -0.53920 -0.51870 -0.51486 -0.50988 -0.50439 -0.50312 -0.44223 -0.43832 -0.42600 -0.41705 -0.41015 -0.40375 -0.38741 -0.37828 -0.37377 -0.36943 -0.36631 -0.35248 -0.35104 -0.34545 -0.33740 -0.33228 -0.32483 -0.31329 -0.31187 -0.30695 -0.29675 -0.29334 -0.28481 -0.28316 -0.27730 -0.27684 -0.27464 -0.27441 -0.27234 -0.27151 -0.26862 -0.26769 -0.24669 -0.23290</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.05051 0.03883 0.08007 0.08608 0.08760 0.08816 0.09298 0.09796 0.11071 0.11099 0.12283 0.12809 0.13589 0.13826 0.14562 0.14638 0.14871 0.15305 0.15432 0.16054 0.16162 0.16525 0.17540 0.17741 0.17841 0.18203 0.18519 0.18995 0.19055 0.19367 0.19613 0.19921 0.20324 0.20372 0.20633 0.21852 0.22161 0.22513 0.22715 0.23280 0.24128 0.24187 0.24624 0.24869 0.25469 0.26179 0.27639 0.27739 0.28195 0.28238 0.29568 0.30319 0.30873 0.31050 0.31107 0.31187 0.32120 0.32186 0.33380 0.34253 0.34563 0.36256 0.36581 0.37157 0.37467 0.38572 0.39167 0.39260 0.40675 0.41220 0.42594 0.43689 0.44293 0.44503 0.46276 0.47145 0.48335 0.48433 0.49851 0.50275 0.51002 0.51718 0.52557 0.52680 0.53354 0.55002 0.55700 0.55919 0.58202 0.61115 0.63561 0.65035 0.65220 0.72598 0.74564 0.78755 0.80466 0.83617 0.84074 0.85141 0.87125 0.88338 0.90128 0.92135 0.93673 0.95415 0.95455 0.96524 0.97700 0.98012 0.99390 0.99498 1.00574 1.00759 1.02748 1.02962 1.03844 1.04894 1.07968 1.08654 1.09586 1.11385 1.11566 1.11893 1.13081 1.15142 1.15319 1.16857 1.17618 1.17891 1.18371 1.18498 1.18768 1.20186 1.22643 1.23322 1.28444 1.34275 1.35248 1.39826 1.45494 1.51688 1.56293 1.57882 1.67834 22.39135 22.48967 22.52762 22.55791 22.57976 22.59986 22.61995 22.63884 22.65488 22.66722 22.67705 22.68686 22.69392 22.69656 22.69735 41.45258 41.52209</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 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.418249 -0.231127 -0.386099 -0.385985 -0.386202 -0.384850 -0.384117 -0.382008 -0.385218 -0.372933 -0.368865 -0.353322 -0.376418 -0.356829 -0.487909 -0.696652 0.170767 0.193341 0.193498 0.193653 0.193755 0.194456 0.194288 0.192797 0.192850 0.193016 0.193238 0.191933 0.191926 0.196333 0.196361 0.189293 0.189168 0.191582 0.190951 0.187658 0.187580 0.216086 0.219714 0.194712 0.194644 0.252490 0.251708 0.209603 0.209671 0.214827 0.374884</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.043365 -0.231127 0.000741 0.001423 0.002542 0.000797 0.002137 0.001851 0.007476 0.005528 0.013667 0.021916 0.059382 0.032528 0.016289 -0.062552 0.170767</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.88120270e-01 -5.90765721e-01 1.78341008e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.32606605e+02 -1.29735087e+00 1.50706974e+02 1.54936026e-01 -1.62795133e-01 1.31220144e+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">-3.7721 -0.0020 0.0002 0.0010 6.2001 13.7136 16.2563 18.6325 35.2438</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">15.7348 18.6225 32.0944 35.3570 51.6038 56.8461 62.6890 79.1587 92.3609 98.2318 107.9110 121.3392 131.7327 135.9906 145.2389 157.1172 157.7932 160.7972 224.2411 226.6711 257.2834 301.9628 358.7669 388.0186 437.1444 465.2052 495.5401 500.0520 509.9356 588.6324 635.5458 721.4899 722.6371 724.1670 728.2721 739.4846 760.1927 790.3981 828.2083 856.4699 870.8903 886.9430 916.0387 960.8845 974.5485 985.2278 998.9151 1002.0400 1022.0619 1028.8461 1034.2063 1047.4869 1064.8959 1068.6666 1079.9172 1081.2645 1082.2809 1083.5001 1099.6858 1117.4133 1124.4803 1180.9313 1196.0888 1198.9180 1216.7781 1221.6851 1238.2024 1238.9391 1254.5448 1259.6535 1274.2936 1276.6370 1278.5083 1284.5092 1287.8722 1293.6793 1294.9604 1295.9627 1300.7311 1301.0798 1315.2233 1332.9225 1346.6198 1352.9456 1354.7191 1356.1936 1358.7529 1372.2754 1388.3459 1437.8987 1460.1620 1460.2411 1462.6196 1462.9300 1464.9990 1465.7696 1469.2384 1473.4957 1476.3403 1477.8858 1482.1293 1485.9508 1488.9106 1490.2835 1669.4712 2949.1495 2949.2302 2950.2562 2950.9569 2951.9741 2952.5007 2954.8347 2958.6482 2962.6846 2966.1841 2968.8679 2971.6787 2982.0436 2984.0648 2986.3202 2986.9818 2990.8663 2995.8724 2996.1860 3002.8520 3011.8153 3020.9474 3028.6980 3032.8043 3038.6413 3044.0216 3062.5639 3068.2836 3070.3024 3512.5047</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">4.6745 4.7789 3.5636 3.9653 4.1368 1.6664 2.9846 1.6180 2.5760 4.2695 1.7270 2.2563 5.2324 1.8670 2.1008 2.0059 3.8622 2.0611 3.7831 1.1340 4.4210 3.6318 3.5277 3.7844 3.1068 3.5501 2.8152 1.8928 2.9947 4.6142 1.3330 1.0585 1.0631 1.0737 1.0980 1.1315 1.1767 1.2237 1.2592 4.8589 1.2722 1.9058 1.2601 1.2236 5.5145 4.6877 4.2001 1.1672 4.0835 2.8912 1.0711 3.3220 2.5985 2.8061 2.0502 2.3955 2.1667 2.2212 2.7714 1.4483 3.1649 1.9271 1.6597 1.2607 1.4800 1.3178 1.3793 1.3676 1.3827 1.2841 1.3623 1.1952 1.0183 1.0476 1.1018 1.1087 1.3166 1.1340 1.1164 1.1059 1.4079 1.4565 1.5173 1.7049 1.6241 1.6545 1.6412 1.8347 1.2171 1.0844 1.0731 1.0728 1.0711 1.0695 1.0605 1.0773 1.0828 1.0841 1.0426 1.0857 1.0901 1.0940 1.0963 1.0983 8.2275 1.0583 1.0584 1.0588 1.0587 1.0593 1.0590 1.0595 1.0594 1.0590 1.0585 1.0585 1.0366 1.0959 1.0965 1.0619 1.0970 1.0990 1.0854 1.0743 1.1025 1.1039 1.1044 1.1026 1.1020 1.1045 1.1045 1.1031 1.1007 1.0993 1.0639</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0007 0.0010 0.0022 0.0029 0.0065 0.0032 0.0069 0.0060 0.0129 0.0243 0.0118 0.0196 0.0535 0.0203 0.0261 0.0292 0.0567 0.0314 0.1121 0.0343 0.1724 0.1951 0.2675 0.3357 0.3498 0.4527 0.4073 0.2789 0.4588 0.9420 0.3172 0.3247 0.3271 0.3317 0.3431 0.3646 0.4006 0.4504 0.5089 2.1000 0.5685 0.8833 0.6230 0.6656 3.0858 2.6809 2.4693 0.6905 2.5133 1.8031 0.6750 2.1475 1.7361 1.8882 1.4087 1.6501 1.4953 1.5363 1.9747 1.0654 2.3579 1.5834 1.3989 1.0677 1.2910 1.1588 1.2459 1.2368 1.2822 1.2005 1.3033 1.1477 0.9807 1.0184 1.0767 1.0933 1.3008 1.1222 1.1129 1.1030 1.4349 1.5247 1.6211 1.8386 1.7562 1.7929 1.7852 2.0356 1.3822 1.3209 1.3480 1.3477 1.3501 1.3486 1.3411 1.3637 1.3772 1.3868 1.3389 1.3971 1.4109 1.4233 1.4319 1.4371 13.5107 5.4234 5.4242 5.4297 5.4321 5.4387 5.4391 5.4503 5.4637 5.4766 5.4869 5.4971 5.3933 5.7417 5.7529 5.5798 5.7669 5.7920 5.7397 5.6822 5.8574 5.8998 5.9384 5.9593 5.9718 6.0086 6.0297 6.0959 6.1052 6.1054 7.7337</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">0.0202 0.0573 0.5664 0.0419 0.2310 0.0624 0.0483 0.0847 0.0246 0.5600 0.0338 0.0490 0.1266 0.0165 0.0158 0.0153 0.6256 0.0206 1.0057 0.0072 1.5446 0.2409 1.4816 4.1648 0.3932 15.0731 2.5370 25.3525 16.2426 14.3567 127.0374 16.0153 1.4336 17.7357 0.1328 4.5273 0.2401 3.3346 0.1756 1.3497 2.1067 4.8725 0.0572 1.0771 11.1967 0.5502 61.0888 0.2709 48.6632 64.1009 0.6223 43.3942 60.3380 0.4484 1.2434 0.4879 0.7189 3.6122 9.2255 0.8252 17.7506 0.1057 0.0383 37.8637 0.0775 2.4081 0.1137 0.0858 4.8945 0.0289 7.6020 0.2882 0.0643 0.1501 0.0438 0.0385 8.4463 1.7573 0.0025 0.0090 11.3323 7.8010 8.9552 0.1374 0.7788 1.4954 2.5693 30.5368 11.2594 27.6445 0.0066 0.0421 0.0395 0.1085 0.0216 0.1727 0.8825 0.8542 12.2625 2.3272 0.8456 3.0457 1.1316 50.2236 208.2267 0.0227 0.0972 0.2210 0.3320 1.6664 4.6290 0.1156 3.7078 2.1993 150.6051 237.9285 37.0980 0.0481 0.1819 5.1947 0.4697 0.7991 15.2371 26.5306 0.5322 1.5702 0.2951 9.4047 2.2878 1.3292 322.8673 91.1664 100.7956 55.7673 17.5737</array>
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                             rows="3">1.0 -0.00242 1.0E-4 0.00242 0.99998 0.00544 -1.2E-4 -0.00544 0.99999</matrix>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.87925 0.05474 0.05424</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="135">22.64 26.79 46.18 50.87 74.25 81.79 90.20 113.89 132.89 141.33 155.26 174.58 189.53 195.66 208.97 226.06 227.03 231.35 322.63 326.13 370.17 434.46 516.18 558.27 628.95 669.33 712.97 719.46 733.68 846.91 914.41 1038.06 1039.71 1041.91 1047.82 1063.95 1093.75 1137.21 1191.61 1232.27 1253.02 1276.11 1317.97 1382.50 1402.16 1417.52 1437.21 1441.71 1470.52 1480.28 1487.99 1507.10 1532.15 1537.57 1553.76 1555.70 1557.16 1558.91 1582.20 1607.71 1617.87 1699.09 1720.90 1724.97 1750.67 1757.73 1781.49 1782.55 1805.01 1812.36 1833.42 1836.79 1839.49 1848.12 1852.96 1861.31 1863.16 1864.60 1871.46 1871.96 1892.31 1917.78 1937.48 1946.58 1949.14 1951.26 1954.94 1974.40 1997.52 2068.81 2100.84 2100.96 2104.38 2104.83 2107.80 2108.91 2113.90 2120.03 2124.12 2126.35 2132.45 2137.95 2142.21 2144.18 2401.99 4243.16 4243.28 4244.76 4245.76 4247.23 4247.98 4251.34 4256.83 4262.64 4267.67 4271.53 4275.58 4290.49 4293.40 4296.64 4297.60 4303.18 4310.39 4310.84 4320.43 4333.33 4346.46 4357.62 4363.52 4371.92 4379.66 4406.34 4414.57 4417.47 5053.70</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.446150</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.366396</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-738.641668</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-738.619185</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-738.618241</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-738.697995</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">167.857</scalar>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">277.594</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">90.913</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.111</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.776</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.696</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.504</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.755</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.564</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.912</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.955</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.609</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.489</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.943</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.922</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.908</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.734</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.895</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.804</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.925</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.800</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.694</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.670</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.496</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.008</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.797</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.855</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.250</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.658</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.865</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.228</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.056</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.470</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.810630e+26</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.676448e+11</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">24.937537</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.813922</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.808734e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.907806</scalar>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4782 -1.5016 0.0453</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5765</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.8916 0.3554 0.1935</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.2618 -4.6254 4.8871 -9.8916 0.3554 0.1935</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">174.0461 -4.8048 -0.1240 -27.8117 -72.5893 2.2727 21.2333 0.6669 0.3057 3.0703</array>
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               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-739.0643914</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.48E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.113E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.4227235</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.4452061</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H30O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1901368 0.5850603 -0.0791448</array>
                  <array dataType="xsd:double"
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                        z3="-0.006147"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-7.560704"
                        y3="-0.434869"
                        z3="0.000571"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.344032"
                        y3="-0.259737"
                        z3="0.063998"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-8.864045"
                        y3="0.395131"
                        z3="-0.049664"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.606168"
                        y3="0.621914"
                        z3="0.012933"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-10.136996"
                        y3="-0.477793"
                        z3="-0.004052"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.895341"
                        y3="-0.168063"
                        z3="0.120527"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.128377"
                        y3="1.211724"
                        z3="0.823344"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.12108"
                        y3="1.122707"
                        z3="-0.950356"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.388867"
                        y3="-0.986248"
                        z3="0.927909"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.383499"
                        y3="-1.073104"
                        z3="-0.845755"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.200463"
                        y3="-1.038663"
                        z3="-0.835571"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.192621"
                        y3="-0.948989"
                        z3="0.937913"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.709378"
                        y3="1.17561"
                        z3="0.817792"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.704905"
                        y3="1.087948"
                        z3="-0.955933"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.45029"
                        y3="1.251407"
                        z3="0.830055"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.463108"
                        y3="1.155433"
                        z3="-0.943449"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.971196"
                        y3="-1.020905"
                        z3="0.923618"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.966438"
                        y3="-1.109288"
                        z3="-0.849931"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.784552"
                        y3="-1.006778"
                        z3="-0.814157"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.773054"
                        y3="-0.906526"
                        z3="0.958454"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.291804"
                        y3="1.141626"
                        z3="0.81123"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.288381"
                        y3="1.050752"
                        z3="-0.962382"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.045516"
                        y3="1.184407"
                        z3="-0.935083"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.024843"
                        y3="1.297017"
                        z3="0.838108"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.556512"
                        y3="-1.052709"
                        z3="0.923151"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.549755"
                        y3="-1.148377"
                        z3="-0.850088"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.368639"
                        y3="-0.986032"
                        z3="-0.771156"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.354214"
                        y3="-0.862324"
                        z3="0.992275"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.873236"
                        y3="1.109715"
                        z3="0.798756"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.867849"
                        y3="1.009958"
                        z3="-0.973042"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.645549"
                        y3="1.212746"
                        z3="-0.923014"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.60113"
                        y3="1.367641"
                        z3="0.833021"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-10.163498"
                        y3="-1.183308"
                        z3="-0.856075"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-10.173548"
                        y3="-1.075836"
                        z3="0.926242"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-11.054379"
                        y3="0.138003"
                        z3="-0.046327"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.842991"
                        y3="0.129189"
                        z3="0.076221"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h16H,2-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,1,2/CRV:15.3,17.1/rA:47OO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
