<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092615</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-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="-2.2845"
                        y3="-2.6056"
                        z3="-0.4005"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.7754"
                        y3="0.9146"
                        z3="-0.3727"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.4578"
                        y3="0.6329"
                        z3="0.3213"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.1254"
                        y3="-0.6683"
                        z3="0.3674"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.6664"
                        y3="1.7788"
                        z3="0.9017"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.2226"
                        y3="-0.4479"
                        z3="-0.9074"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0653"
                        y3="-1.3660"
                        z3="0.9364"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0709"
                        y3="2.6314"
                        z3="-0.1418"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2197"
                        y3="-1.3880"
                        z3="-0.3142"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8928"
                        y3="-2.0665"
                        z3="-0.1515"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2997"
                        y3="1.9541"
                        z3="-0.7628"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3291"
                        y3="-2.4047"
                        z3="0.2720"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4889"
                        y3="1.8871"
                        z3="0.2034"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.2274"
                        y3="-1.1922"
                        z3="0.5468"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.7139"
                        y3="1.1566"
                        z3="-0.3663"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.4944"
                        y3="-0.3255"
                        z3="-0.6910"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.8307"
                        y3="1.5091"
                        z3="0.5592"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.6232"
                        y3="1.5983"
                        z3="-1.2160"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.3528"
                        y3="2.4317"
                        z3="1.4535"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.0360"
                        y3="1.4229"
                        z3="1.6612"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.1474"
                        y3="-0.4890"
                        z3="-1.9987"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.2321"
                        y3="-0.7257"
                        z3="-0.5911"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.6801"
                        y3="-0.6501"
                        z3="1.4847"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.2639"
                        y3="-2.1061"
                        z3="1.6760"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.6221"
                        y3="2.9074"
                        z3="-0.9458"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.3828"
                        y3="3.5723"
                        z3="0.3286"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.3941"
                        y3="-3.0076"
                        z3="-0.4176"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.9035"
                        y3="-1.4710"
                        z3="-1.0701"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.0229"
                        y3="0.9606"
                        z3="-1.1230"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.6047"
                        y3="2.5316"
                        z3="-1.6444"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.2952"
                        y3="-3.0287"
                        z3="1.1736"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.7910"
                        y3="-3.0158"
                        z3="-0.5132"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.7924"
                        y3="2.9122"
                        z3="0.4515"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.1908"
                        y3="1.4276"
                        z3="1.1490"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.8101"
                        y3="-0.6088"
                        z3="1.3700"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.1933"
                        y3="-1.5585"
                        z3="0.9185"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.0372"
                        y3="1.6703"
                        z3="-1.2802"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.5404"
                        y3="1.2461"
                        z3="0.3495"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.3983"
                        y3="-0.7074"
                        z3="-1.1832"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.7030"
                        y3="-0.4178"
                        z3="-1.4377"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.5513"
                        y3="2.5162"
                        z3="0.8847"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.7955"
                        y3="1.5895"
                        z3="0.0465"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.9733"
                        y3="0.8923"
                        z3="1.4536"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
               </bondArray>
               <formula concise="C 16 H 26 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17059999999992</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/C16H26O/c1-13-12-16(17)15-11-9-7-5-3-2-4-6-8-10-14(13)15/h13H,2-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,11,12,8,10,5,7,6,2,3,4,9,1/CRV:14.3,15.3,16.3,17.1/rA:43O1CC3C3CCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s4s6;s7;s8;s10;s11;s12;s13;s14s15;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/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-22489.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=000092615.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000092615</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 3 6 17 18 4 5 7 9 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 16 35 36 16 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.2224 1.5156 1.5305 1.5282 1.0963 1.3438 1.5087 1.4928 1.4765 1.536 1.0963 1.094 1.4972 1.0947 1.0938 1.5359 1.0914 1.0969 1.5344 1.0967 1.0972 1.5352 1.0978 1.0948 1.5337 1.0924 1.0972 1.5338 1.097 1.097 1.5358 1.0975 1.0928 1.5345 1.0919 1.0979 1.533 1.0971 1.097 1.0978 1.092 1.0947 1.0955 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">3 3 3 6 6 17 2 2 4 3 3 7 3 3 3 8 8 19 2 2 2 9 9 21 4 4 4 10 10 23 5 5 5 11 11 25 1 1 4 7 7 7 12 12 27 8 8 8 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 13 13 13 16 16 37 14 14 14 15 15 39 2 2 2 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 2 2 2 2 3 3 3 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 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 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">6 17 18 17 18 18 4 5 5 7 9 9 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 4 6 6 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 16 37 38 37 38 38 15 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">104.3909 113.1661 110.3324 110.9521 109.0891 108.8045 114.2508 119.4065 126.3344 131.5267 105.8324 122.6372 114.3318 108.5135 110.9017 108.1733 110.1216 104.2584 102.994 111.2017 113.2516 108.9902 110.133 110.009 111.8966 109.5266 109.4503 110.5802 109.3638 105.8377 114.4776 109.536 108.7347 108.6883 108.9289 106.1473 123.8772 124.1933 111.9196 114.1518 108.5374 110.5795 107.6397 110.0085 105.5068 112.6608 109.3884 108.3905 111.3741 108.2796 106.5103 115.0381 108.8524 108.6157 108.6938 108.7848 106.5245 113.9253 108.4232 110.6088 107.9113 109.7891 105.8175 113.8209 109.4889 108.1901 111.8937 107.9673 105.0266 115.0995 108.7435 108.6677 108.5683 108.9619 106.4582 113.5851 107.9659 112.1947 108.2637 109.288 105.1144 111.2824 110.5673 111.6303 107.2431 107.9613 107.9805</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="131">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">6 6 17 17 18 18 3 3 3 17 17 17 18 18 18 3 3 3 6 6 6 18 18 18 2 2 5 5 2 2 2 4 4 4 3 3 3 9 9 9 3 3 7 7 3 3 3 19 19 19 20 20 20 2 2 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">4 5 4 5 4 5 9 21 22 9 21 22 9 21 22 41 42 43 41 42 43 41 42 43 7 9 7 9 8 19 20 8 19 20 10 23 24 10 23 24 1 6 1 6 11 25 26 11 25 26 11 25 26 1 4 1 4 1 4 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 16 37 38 16 37 38 16 37 38 15 39 40 15 39 40 15 39 40 14 39 40 14 39 40 14 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-4.9406 176.0361 115.8126 -63.2106 -122.015 58.9618 7.2006 -109.3967 126.1228 -115.0177 128.385 3.9046 125.1306 8.5332 -115.9472 67.3543 -173.5716 -53.3414 -175.6889 -56.6148 63.6154 -55.6675 63.4066 -176.3632 179.4765 0.1839 -1.5798 179.1276 -75.4622 45.3614 159.3098 105.6433 -133.5331 -19.5847 -115.8949 7.0961 122.7117 63.2969 -173.712 -58.0965 -176.1363 4.9637 4.4926 -174.4074 -73.0627 49.2883 164.8795 165.9254 -71.7236 43.8676 52.5755 174.9265 -69.4823 173.3689 -7.7352 -68.4713 110.4247 52.2974 -128.8066 161.2751 -78.683 36.601 38.8833 158.9252 -85.7908 -77.2817 42.7602 158.0442 -73.419 51.0264 166.7795 163.7704 -71.7842 43.9689 48.5328 172.9782 -71.2687 -65.3299 56.8992 172.5036 174.1262 -63.6447 51.9597 59.6476 -178.1233 -62.5189 177.3267 -62.5132 53.0944 53.9794 174.1395 -70.2529 -62.8077 57.3524 172.96 -64.6324 61.4272 175.3673 173.0532 -60.8872 53.0528 57.443 -176.4975 -62.5574 -63.1205 58.904 174.3994 176.4321 -61.5435 53.9519 61.5514 -176.4241 -60.9287 149.778 -90.1525 25.2099 24.9957 145.0652 -99.5724 -90.0959 29.9736 145.336 -65.8851 174.2143 60.2353 171.9961 52.0954 -61.8835 56.437 -63.4636 -177.4425</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">258</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 11935 NPrTT= 59088 LenC2= 11109 LenP2D= 36237.</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= 222 RedAO= T EigKep= 7.71D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 258</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="123">0.00049 0.00229 0.00329 0.00348 0.00372 0.00394 0.00446 0.00937 0.00974 0.01033 0.01123 0.01205 0.01443 0.02131 0.02567 0.02703 0.03334 0.03426 0.03486 0.03733 0.03809 0.03905 0.04065 0.04192 0.04238 0.04521 0.04615 0.04669 0.04706 0.04742 0.04773 0.04810 0.05172 0.05286 0.05458 0.05500 0.05628 0.05649 0.05765 0.06137 0.07038 0.07748 0.08385 0.08422 0.08445 0.08532 0.08564 0.08603 0.08680 0.08694 0.08717 0.08802 0.09356 0.09558 0.09701 0.10154 0.12307 0.12406 0.12489 0.12546 0.12687 0.12872 0.12974 0.13848 0.14192 0.15242 0.15972 0.16016 0.16067 0.19974 0.20910 0.21872 0.22006 0.22200 0.22649 0.23501 0.24224 0.25005 0.25106 0.27224 0.28110 0.28292 0.28716 0.28930 0.29025 0.29081 0.29321 0.29420 0.29454 0.29718 0.30761 0.31977 0.32272 0.32810 0.33581 0.33924 0.33934 0.33957 0.33992 0.33998 0.34003 0.34013 0.34030 0.34036 0.34046 0.34067 0.34079 0.34148 0.34161 0.34180 0.34245 0.34281 0.34348 0.34358 0.34431 0.34468 0.34576 0.34751 0.34876 0.35032 0.37216 0.54882 0.91308</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.56655761D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00186419 0.00000211 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000369 0.00000349 0.00000349</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="262">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</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">0.000092 0.000015 0.007026 0.001864</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.894097e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 3 6 17 18 4 5 7 9 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 16 35 36 16 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.2648 1.5387 1.5537 1.5504 1.1103 1.3791 1.5118 1.5098 1.4879 1.5651 1.1084 1.1053 1.5369 1.105 1.1059 1.5605 1.1054 1.1077 1.55 1.1079 1.1088 1.5501 1.1053 1.1075 1.549 1.1071 1.1092 1.5533 1.1095 1.1093 1.5523 1.1097 1.1084 1.554 1.1073 1.1083 1.5523 1.1098 1.1097 1.1083 1.1065 1.1052 1.1051 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">3 3 3 6 6 17 2 2 4 3 3 7 3 3 3 8 8 19 2 2 2 9 9 21 4 4 4 10 10 23 5 5 5 11 11 25 1 1 4 7 7 7 12 12 27 8 8 8 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 13 13 13 16 16 37 14 14 14 15 15 39 2 2 2 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 2 2 2 2 3 3 3 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 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 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">6 17 18 17 18 18 4 5 5 7 9 9 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 4 6 6 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 16 37 38 37 38 38 15 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">104.259 113.5061 108.6666 112.9552 109.9077 107.4693 112.1475 120.6211 127.2313 129.5294 109.7023 120.7592 114.1846 108.6485 110.3417 107.9874 109.0131 106.3465 105.5568 113.2132 112.1181 109.7033 109.4471 106.7851 112.1178 110.0911 109.2101 110.0187 108.0673 107.1872 113.9533 109.0452 108.2893 109.8818 109.0437 106.3387 125.9512 125.7279 108.3187 113.8125 108.2092 109.0312 110.151 109.3051 106.0335 113.1966 108.8223 109.2362 110.376 108.6568 106.3185 114.1004 109.1235 108.7316 109.3092 108.9559 106.3314 114.8377 108.4623 109.5509 108.6246 109.2462 105.7198 113.9329 108.7462 109.2674 109.7374 109.2758 105.5418 114.9165 108.7611 108.5894 108.7712 109.1261 106.3357 114.5479 109.1256 109.6834 108.8671 108.6481 105.5847 111.9706 110.2422 110.7298 107.5576 108.1566 108.0409</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="130">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">6 6 17 17 18 18 3 3 3 17 17 17 18 18 18 3 3 3 6 6 6 18 18 18 2 2 5 5 2 2 2 4 4 4 3 3 3 9 9 9 3 3 7 7 3 3 3 19 19 19 20 20 20 2 2 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">4 5 4 5 4 5 9 21 22 9 21 22 9 21 22 41 42 43 41 42 43 41 42 43 7 9 7 9 8 19 20 8 19 20 10 23 24 10 23 24 1 6 1 6 11 25 26 11 25 26 11 25 26 1 4 1 4 1 4 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 16 37 38 16 37 38 16 37 38 15 39 40 15 39 40 15 39 40 14 39 40 14 39 40 14 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">1.2947 -178.5676 124.6176 -55.2447 -115.8792 64.2585 -0.8095 -120.8223 118.2814 -124.4896 115.4976 -5.3987 115.5025 -4.5103 -125.4067 62.1108 -178.1884 -58.6837 -179.4704 -59.7695 59.7351 -58.0733 61.6276 -178.8678 177.6432 -1.2426 -2.5056 178.6085 -71.9142 48.6723 164.8983 108.246 -131.1676 -14.9415 -111.0937 11.7342 129.1627 67.6856 -169.4864 -52.058 -178.8232 0.6632 2.1768 -178.3368 -75.7612 47.403 162.7142 163.2847 -73.5511 41.7602 48.1428 171.307 -73.3817 179.6408 0.153 -58.0638 122.4484 58.7919 -120.6959 161.9209 -75.288 39.6124 39.0521 161.8431 -83.2565 -77.6698 45.1212 160.0216 -74.4009 48.7108 164.391 162.8913 -73.997 41.6832 46.7047 169.8164 -74.5034 -68.7684 53.8138 169.3982 169.511 -67.9068 47.6776 53.3892 175.9714 -68.4442 175.8116 -62.4833 52.4569 53.5622 175.2673 -69.7925 -62.6541 59.051 173.9912 -66.5918 56.1464 170.8783 170.9275 -66.3343 48.3976 55.118 177.8562 -67.4119 -62.094 60.0814 175.3993 176.2892 -61.5354 53.7824 61.4232 -176.4014 -61.0835 150.7714 -86.9074 28.3102 28.577 150.8982 -93.8842 -86.7032 35.6179 150.8355 -63.4088 174.1297 59.612 174.4212 51.9598 -62.5579 58.8086 -63.6529</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.2845"
                                 y3="-2.6056"
                                 z3="-0.4005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.7754"
                                 y3="0.9146"
                                 z3="-0.3727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.4578"
                                 y3="0.6329"
                                 z3="0.3213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.1254"
                                 y3="-0.6683"
                                 z3="0.3674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.6664"
                                 y3="1.7788"
                                 z3="0.9017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.2226"
                                 y3="-0.4479"
                                 z3="-0.9074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.0653"
                                 y3="-1.3660"
                                 z3="0.9364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.0709"
                                 y3="2.6314"
                                 z3="-0.1418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.2197"
                                 y3="-1.3880"
                                 z3="-0.3142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.8928"
                                 y3="-2.0665"
                                 z3="-0.1515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2997"
                                 y3="1.9541"
                                 z3="-0.7628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.3291"
                                 y3="-2.4047"
                                 z3="0.2720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.4889"
                                 y3="1.8871"
                                 z3="0.2034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.2274"
                                 y3="-1.1922"
                                 z3="0.5468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.7139"
                                 y3="1.1566"
                                 z3="-0.3663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.4944"
                                 y3="-0.3255"
                                 z3="-0.6910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.8307"
                                 y3="1.5091"
                                 z3="0.5592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.6232"
                                 y3="1.5983"
                                 z3="-1.2160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.3528"
                                 y3="2.4317"
                                 z3="1.4535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.0360"
                                 y3="1.4229"
                                 z3="1.6612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.1474"
                                 y3="-0.4890"
                                 z3="-1.9987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.2321"
                                 y3="-0.7257"
                                 z3="-0.5911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.6801"
                                 y3="-0.6501"
                                 z3="1.4847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.2639"
                                 y3="-2.1061"
                                 z3="1.6760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.6221"
                                 y3="2.9074"
                                 z3="-0.9458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.3828"
                                 y3="3.5723"
                                 z3="0.3286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.3941"
                                 y3="-3.0076"
                                 z3="-0.4176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.9035"
                                 y3="-1.4710"
                                 z3="-1.0701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.0229"
                                 y3="0.9606"
                                 z3="-1.1230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.6047"
                                 y3="2.5316"
                                 z3="-1.6444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.2952"
                                 y3="-3.0287"
                                 z3="1.1736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.7910"
                                 y3="-3.0158"
                                 z3="-0.5132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.7924"
                                 y3="2.9122"
                                 z3="0.4515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.1908"
                                 y3="1.4276"
                                 z3="1.1490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.8101"
                                 y3="-0.6088"
                                 z3="1.3700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.1933"
                                 y3="-1.5585"
                                 z3="0.9185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.0372"
                                 y3="1.6703"
                                 z3="-1.2802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.5404"
                                 y3="1.2461"
                                 z3="0.3495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.3983"
                                 y3="-0.7074"
                                 z3="-1.1832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.7030"
                                 y3="-0.4178"
                                 z3="-1.4377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.5513"
                                 y3="2.5162"
                                 z3="0.8847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.7955"
                                 y3="1.5895"
                                 z3="0.0465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.9733"
                                 y3="0.8923"
                                 z3="1.4536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 26 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H26O/c1-13-12-16(17)15-11-9-7-5-3-2-4-6-8-10-14(13)15/h13H,2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,11,12,8,10,5,7,6,2,3,4,9,1/CRV:14.3,15.3,16.3,17.1/rA:43O1CC3C3CCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s4s6;s7;s8;s10;s11;s12;s13;s14s15;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.554372 0.000000 3.419402 1.515606 0.000000 2.384599 2.403294 1.343777 0.000000 4.851488 2.611287 1.508730 2.546459 0.000000 2.406792 1.530457 2.406730 2.464130 3.842550 0.000000 2.974133 3.870976 2.587235 1.492753 3.228987 3.879793 0.000000 5.748130 3.331988 2.558396 3.546609 1.536044 4.573333 4.140260 0.000000 1.222373 2.369429 2.251308 1.476496 3.730922 1.497158 2.604939 4.629487 0.000000 3.232316 4.731974 3.610488 2.509452 4.280966 4.486398 1.535898 4.769264 3.189748 0.000000 5.811077 4.223645 3.244171 3.746391 2.582022 5.122666 3.928624 1.534381 4.874121 4.087111 0.000000 4.666682 6.122852 4.854900 3.867526 5.183745 6.003451 2.577812 5.534709 4.697754 1.535151 4.596696 0.000000 6.582887 5.384283 4.142868 4.429462 3.233461 6.269556 4.122352 2.553404 5.758915 4.278369 1.533698 4.295322 0.000000 5.768546 6.427884 5.033184 4.387884 4.910649 6.653659 3.190748 5.005755 5.518202 2.588896 3.915391 1.533823 3.185184 0.000000 7.080686 6.493814 5.243428 5.223734 4.602389 7.140185 4.623075 3.936608 6.456416 4.288720 2.573243 3.874010 1.535843 2.566573 0.000000 6.219239 6.399184 5.144664 4.751871 4.927172 6.721599 3.935708 4.556888 5.824244 3.176549 3.165192 2.570674 2.589707 1.534473 1.533046 0.000000 4.499168 1.528243 2.540665 3.478003 3.194188 2.520030 4.856675 4.119884 3.428022 5.966696 5.316645 7.303660 6.340885 7.557377 7.609323 7.654139 0.000000 4.295641 1.096251 2.157185 3.144525 2.888996 2.154402 4.544000 3.078860 3.145480 5.189044 3.964988 6.539375 5.313348 6.717431 6.409050 6.434412 2.148802 0.000000 5.447914 2.767741 2.128047 3.292617 1.096315 4.166785 4.086677 2.147506 4.297253 5.277551 3.489390 6.192180 4.076518 5.910414 5.532540 5.974645 2.791228 3.071596 0.000000 5.085680 3.507006 2.156588 2.719538 1.094016 4.551491 2.881693 2.170829 4.109933 4.024413 2.784760 4.673190 2.890914 4.273835 4.208161 4.533241 4.021592 3.921784 1.729041 0.000000 2.789056 2.179989 3.081527 3.117541 4.439662 1.094660 4.439074 4.852054 2.122821 4.714220 5.222345 6.230412 6.500998 6.900155 7.242249 6.771286 3.316950 2.290028 4.865055 5.213853 0.000000 2.713577 2.204599 3.221026 3.251708 4.605995 1.093759 4.605528 5.476112 2.136602 5.315599 6.149115 6.827395 7.254640 7.560197 8.168997 7.737502 2.545318 2.894829 4.737081 5.282614 1.792746 0.000000 4.020797 4.223589 2.751401 2.123328 2.837694 4.581931 1.091387 3.712798 3.491329 2.174530 3.495285 2.696009 3.369105 2.768080 3.986767 3.572019 5.085864 4.822953 3.692038 2.177922 5.177817 5.333326 0.000000 2.940098 4.430512 3.280660 2.126472 3.981708 4.263507 1.096872 5.085312 2.881270 2.163164 4.987766 2.963786 5.068738 3.781466 5.535259 4.785190 5.199901 5.258568 4.671920 3.541751 4.942975 4.774082 1.745757 0.000000 5.783951 2.989381 2.734463 3.842322 2.165400 4.245246 4.719867 1.096741 4.626198 5.259802 2.153041 6.197663 3.469869 5.818352 4.711902 5.240433 3.809906 2.406481 2.552813 3.071365 4.361338 5.133939 4.500984 5.668979 0.000000 6.768495 4.186815 3.468131 4.500984 2.155436 5.539730 4.985683 1.097201 5.638331 5.682135 2.156486 6.286161 2.700228 5.553361 4.173095 5.090627 4.697186 3.913886 2.361922 2.552648 5.862832 6.373065 4.387894 5.871791 1.753856 0.000000 2.708652 5.042955 4.150753 2.897832 5.076893 4.457857 2.153201 5.654984 3.076645 1.097807 5.055466 2.140855 5.360216 3.500476 5.325811 4.108560 6.261282 5.563799 6.011544 4.907033 4.624440 5.161288 3.042753 2.372515 6.024855 6.622086 0.000000 3.449496 4.439793 3.455159 2.612885 4.112637 4.254163 2.177073 4.287732 3.214444 1.094788 3.461606 2.169185 3.925829 2.844751 3.911261 2.858085 5.826514 4.677553 5.166286 4.072740 4.270411 5.211459 2.692729 3.050777 4.638242 5.259502 1.745389 0.000000 4.917182 3.871970 2.889163 3.080552 2.760905 4.478239 3.251337 2.158849 4.084671 3.181835 1.092431 3.870068 2.183322 3.504654 2.802230 2.819395 5.166051 3.702615 3.800847 2.989893 4.501066 5.544506 3.084147 4.346827 2.554888 3.055789 4.079165 2.435104 0.000000 6.562316 4.839131 4.104625 4.662633 3.493884 5.720438 4.921541 2.149490 5.635489 4.886520 1.097155 5.344568 2.147453 4.615322 2.823631 3.555694 5.953565 4.350829 4.284130 3.823222 5.641986 6.766659 4.557342 6.002082 2.363875 2.543389 5.801149 4.103938 1.754534 0.000000 4.861117 6.606939 5.312131 4.233433 5.653058 6.437174 2.791646 6.222099 5.028893 2.156025 5.437735 1.096999 5.014369 2.152814 4.679822 3.496013 7.648253 7.163098 6.572839 5.015823 6.792309 7.143082 2.891897 2.766331 6.945486 6.924197 2.479222 3.065526 4.775734 6.271750 0.000000 5.093296 6.815614 5.662305 4.650204 6.078137 6.550793 3.500374 6.279152 5.272234 2.152942 5.194823 1.096966 4.964193 2.153964 4.275774 2.786413 8.091457 7.148245 7.121393 5.658630 6.622388 7.387460 3.747538 3.866855 6.849868 7.064780 2.398820 2.501840 4.394291 5.784511 1.758203 0.000000 7.546319 5.972446 4.824558 5.308127 3.667502 7.022614 5.096587 2.799538 6.648245 5.362792 2.149566 5.340065 1.097495 4.128487 2.144782 3.504399 6.770948 5.816839 4.291569 3.358442 7.269998 7.979031 4.268407 6.001975 3.689347 2.501401 6.446023 5.009556 3.069026 2.438911 6.005242 6.005983 0.000000 6.220608 5.219376 3.824777 4.000110 2.889306 6.086968 3.516696 2.758491 5.433329 3.947764 2.173992 3.933800 1.092778 2.881065 2.165504 2.856279 6.050865 5.366280 3.695678 2.214844 6.486736 6.994161 2.590704 4.334780 3.806626 2.922612 5.035213 3.870843 2.596933 3.060296 4.457591 4.781940 1.747131 0.000000 5.751246 6.046120 4.566898 4.061638 4.243347 6.450264 2.880154 4.504182 5.361210 2.848840 3.660410 2.159218 2.773741 1.091858 2.635949 2.190033 7.017344 6.409324 5.155710 3.450831 6.845020 7.311098 2.133486 3.432932 5.431997 4.945493 3.845362 3.214436 3.445599 4.516825 2.481856 3.056216 3.638873 2.139930 0.000000 6.693136 7.506411 6.090469 5.420769 5.895298 7.717701 4.132525 5.972745 6.532625 3.506603 4.851603 2.146918 3.910052 1.097861 3.041760 2.144584 8.597898 7.809363 6.853258 5.169477 7.971183 8.599989 3.672649 4.554152 6.827002 6.418177 4.280067 3.845123 4.534867 5.477063 2.414404 2.477889 4.708266 3.602767 1.737534 0.000000 7.682518 6.914200 5.816874 5.902209 5.186166 7.571687 5.468859 4.236886 7.031014 5.012473 2.800384 4.683221 2.155297 3.491076 1.097098 2.150583 8.081660 6.661099 6.091383 4.972187 7.536398 8.636955 4.929407 6.442032 4.832320 4.422723 5.991578 4.442070 3.100708 2.606057 5.579991 4.909260 2.467920 3.060900 3.704542 3.909450 0.000000 7.872570 7.358831 6.029528 5.980513 5.263028 8.044477 5.214790 4.704983 7.285460 4.952707 3.498659 4.268981 2.154270 2.776365 1.097033 2.155617 8.377855 7.341117 6.111814 4.694831 8.223557 9.040436 4.448165 6.006509 5.575762 4.764166 5.989508 4.756568 3.823947 3.774451 4.898365 4.687051 2.416981 2.488526 2.734230 2.882711 1.757577 0.000000 6.991109 7.399308 6.193047 5.737347 6.014914 7.630303 4.868403 5.564035 6.709419 3.898729 4.106293 3.046313 3.507121 2.144513 2.147143 1.097790 8.698579 7.390453 7.062669 5.626584 7.592781 8.650706 4.576678 5.645130 6.190925 6.060166 4.680885 3.579037 3.765524 4.302096 3.919945 2.891544 4.284001 3.856221 3.008477 2.276739 2.406919 2.487071 0.000000 5.544133 5.737803 4.637921 4.240022 4.653031 5.949358 3.673268 4.231421 5.141645 2.765745 2.837367 2.647763 2.837536 2.193839 2.156050 1.091968 7.098577 5.699317 5.738310 4.483776 5.877667 6.993364 3.561813 4.620387 4.728130 4.942069 3.616447 2.117206 2.195850 3.154037 3.715103 2.758994 3.829617 3.218519 2.816226 3.012286 2.482953 3.055926 1.738586 0.000000 5.430410 2.179036 2.871756 4.036537 2.977700 3.479304 5.306029 3.766604 4.295730 6.467215 5.153874 7.692188 6.110970 7.734157 7.496442 7.758864 1.094653 2.473227 2.272460 3.829749 4.184299 3.626485 5.318853 5.727025 3.476202 4.111172 6.911912 6.290012 5.232022 5.742902 8.062936 8.531232 6.370793 5.850352 7.104122 8.751180 7.936477 8.208240 8.824055 7.288221 0.000000 4.909561 2.170719 3.482936 4.320911 4.220980 2.744984 5.757975 4.980247 3.953525 6.764784 6.159494 8.170949 7.292165 8.506179 8.530398 8.540116 1.095520 2.512543 3.813284 5.096901 3.349513 2.466598 6.088220 6.070266 4.487626 5.552105 6.948429 6.564454 5.968000 6.686498 8.536753 8.892527 7.712962 7.074610 8.026788 9.563933 8.932147 9.347126 9.555829 7.903139 1.763345 0.000000 4.304072 2.184224 2.770764 3.424301 3.467862 2.816737 4.655932 4.682448 3.376388 5.916906 5.817592 7.210176 6.656775 7.550994 7.904109 7.864406 1.095778 3.073755 3.039206 4.049583 3.808999 2.620248 4.902458 4.774884 4.587842 5.236758 6.146934 5.978079 5.621881 6.587791 7.399104 8.055886 7.131542 6.194793 6.948007 8.543191 8.499827 8.592281 8.921628 7.392493 1.771661 1.772578 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6564338 0.3377507 0.2441849</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8762 3.9053 0.2766</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0119</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.4286 -114.0713 -103.6694</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.9451 0.2475 -2.0877</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.6278 -7.0149 3.3871 -9.9451 0.2475 -2.0877</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.5947 21.3879 -4.7799 21.9287 13.8648 -2.9833 -10.4966 -5.7089 6.5714 4.5975</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3896.5995 -2027.0021 -417.0946 -11.0747 11.8709 -42.5781 -16.0132 12.8799 -5.3406 -1056.1228 -730.2830 -388.8276 -13.1423 -16.5830 15.3929</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.315703"
                                 y3="-2.77194"
                                 z3="-0.449222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.801245"
                                 y3="0.885384"
                                 z3="-0.383624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.47655"
                                 y3="0.593449"
                                 z3="0.342735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.179527"
                                 y3="-0.753113"
                                 z3="0.361172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.66178"
                                 y3="1.718143"
                                 z3="0.940148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.324998"
                                 y3="-0.516167"
                                 z3="-0.802423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.030624"
                                 y3="-1.462671"
                                 z3="0.919338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.053826"
                                 y3="2.623325"
                                 z3="-0.117272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.265454"
                                 y3="-1.515579"
                                 z3="-0.312021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.922973"
                                 y3="-2.075167"
                                 z3="-0.20475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.307688"
                                 y3="1.9737"
                                 z3="-0.756239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.363672"
                                 y3="-2.414937"
                                 z3="0.2553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.529983"
                                 y3="1.941692"
                                 z3="0.194783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.23924"
                                 y3="-1.170935"
                                 z3="0.569157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.776155"
                                 y3="1.208028"
                                 z3="-0.369501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.564994"
                                 y3="-0.299102"
                                 z3="-0.675317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.81747"
                                 y3="1.677915"
                                 z3="0.478293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.584676"
                                 y3="1.493494"
                                 z3="-1.286977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.333888"
                                 y3="2.361453"
                                 z3="1.542612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.0934"
                                 y3="1.315882"
                                 z3="1.639843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.460266"
                                 y3="-0.622285"
                                 z3="-1.894005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.298933"
                                 y3="-0.753351"
                                 z3="-0.335386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.626328"
                                 y3="-0.767428"
                                 z3="1.538693">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.302687"
                                 y3="-2.286531"
                                 z3="1.580551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.671977"
                                 y3="2.898868"
                                 z3="-0.907691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.349642"
                                 y3="3.57002"
                                 z3="0.378316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.421574"
                                 y3="-2.982688"
                                 z3="-0.587761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.967618"
                                 y3="-1.36801"
                                 z3="-1.055975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.049806"
                                 y3="0.949175"
                                 z3="-1.087123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.584625"
                                 y3="2.53624"
                                 z3="-1.671163">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.314751"
                                 y3="-3.065073"
                                 z3="1.153014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.858706"
                                 y3="-3.013476"
                                 z3="-0.536709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.813721"
                                 y3="2.986677"
                                 z3="0.437692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.238216"
                                 y3="1.478042"
                                 z3="1.158302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.723387"
                                 y3="-0.555977"
                                 z3="1.331882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.185442"
                                 y3="-1.499889"
                                 z3="1.043236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.100503"
                                 y3="1.719165"
                                 z3="-1.2997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.60986"
                                 y3="1.318805"
                                 z3="0.354472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.474904"
                                 y3="-0.695665"
                                 z3="-1.168398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.754814"
                                 y3="-0.398409"
                                 z3="-1.422345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.432504"
                                 y3="2.675154"
                                 z3="0.758995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.757937"
                                 y3="1.829197"
                                 z3="-0.081899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.056759"
                                 y3="1.126988"
                                 z3="1.406866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 26 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H26O/c1-13-12-16(17)15-11-9-7-5-3-2-4-6-8-10-14(13)15/h13H,2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,11,12,8,10,5,7,6,2,3,4,9,1/CRV:14.3,15.3,16.3,17.1/rA:43O1CC3C3CCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s4s6;s7;s8;s10;s11;s12;s13;s14s15;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.689996 0.000000 3.557698 1.538714 0.000000 2.454241 2.422677 1.379055 0.000000 4.982635 2.650127 1.511849 2.590440 0.000000 2.496385 1.553722 2.441187 2.452172 3.888628 0.000000 3.015359 3.902634 2.613747 1.509797 3.255370 3.888513 0.000000 5.902011 3.353030 2.583418 3.626348 1.565115 4.662862 4.215502 0.000000 1.264828 2.461061 2.345011 1.487879 3.820557 1.536865 2.605958 4.748422 0.000000 3.321789 4.760952 3.630284 2.547273 4.267486 4.564314 1.560453 4.779006 3.238937 0.000000 5.978656 4.266920 3.296182 3.856210 2.611866 5.259596 4.030769 1.549987 5.013955 4.104324 0.000000 4.745562 6.162524 4.879071 3.914987 5.167661 6.089751 2.605930 5.555023 4.749684 1.550065 4.625846 0.000000 6.790710 5.465558 4.229888 4.588041 3.285254 6.427775 4.285028 2.587152 5.933447 4.344797 1.549023 4.360222 0.000000 5.870069 6.451643 5.040138 4.443347 4.868507 6.737891 3.240826 5.001446 5.585420 2.604162 3.921263 1.553276 3.214288 0.000000 7.277172 6.585323 5.336281 5.379473 4.655176 7.320290 4.777315 3.990290 6.627396 4.352833 2.613264 3.938446 1.552296 2.613202 0.000000 6.383467 6.482059 5.220176 4.877593 4.954253 6.894582 4.048283 4.602205 5.967070 3.218092 3.204311 2.604992 2.617151 1.554003 1.552273 0.000000 4.787149 1.550394 2.583476 3.589201 3.189562 2.587810 4.986545 4.029321 3.637549 6.084733 5.280038 7.416716 6.359254 7.610608 7.655239 7.729178 0.000000 4.355239 1.110291 2.166561 3.120590 2.950946 2.195816 4.521784 3.099422 3.179145 5.119587 3.957623 6.491579 5.343803 6.668014 6.432995 6.434747 2.161011 0.000000 5.593128 2.835895 2.141470 3.334689 1.108395 4.212411 4.107832 2.179344 4.397597 5.275443 3.523208 6.176004 4.113677 5.859938 5.576657 5.999734 2.787145 3.213160 0.000000 5.184425 3.557909 2.160819 2.745192 1.105298 4.583286 2.871136 2.190531 4.170268 3.948409 2.765580 4.581496 2.901168 4.150535 4.196639 4.474383 4.095750 3.971135 1.771955 0.000000 2.831684 2.233523 3.227406 3.210095 4.619692 1.105038 4.561519 5.102901 2.174448 4.917035 5.546804 6.461529 6.842521 7.159020 7.618395 7.137501 3.323600 2.368895 5.023397 5.373371 0.000000 2.832112 2.220551 3.199932 3.196231 4.578663 1.105862 4.563171 5.513259 2.171768 5.388188 6.248850 6.892030 7.360600 7.603725 8.309947 7.884367 2.608628 2.982032 4.692587 5.241740 1.774778 0.000000 4.077428 4.263255 2.775680 2.155892 2.862785 4.599667 1.105363 3.816698 3.513869 2.199494 3.639334 2.716569 3.573420 2.816048 4.179120 3.709034 5.181842 4.838050 3.692202 2.152772 5.338982 5.269778 0.000000 2.899626 4.490191 3.347302 2.146417 4.071422 4.236404 1.107721 5.207340 2.833487 2.175826 5.118933 2.980310 5.274680 3.848730 5.714158 4.898753 5.411608 5.264863 4.761152 3.624608 4.981220 4.689503 1.781150 0.000000 5.922001 2.977003 2.743330 3.899306 2.192881 4.325744 4.780660 1.107915 4.730892 5.270581 2.190422 6.229305 3.519117 5.834552 4.788994 5.313467 3.647712 2.403612 2.594403 3.095413 4.598466 5.178904 4.594793 5.763341 0.000000 6.928877 4.209028 3.492308 4.585644 2.183593 5.620858 5.071731 1.108759 5.760088 5.704105 2.180207 6.315945 2.727457 5.555434 4.228383 5.139916 4.577650 3.961740 2.377076 2.595813 6.103627 6.388283 4.498498 6.014158 1.774251 0.000000 2.748872 5.038870 4.154209 2.904308 5.060235 4.490725 2.175924 5.637728 3.073851 1.105302 5.037794 2.191994 5.413620 3.544030 5.372425 4.134053 6.389616 5.437155 6.014980 4.852590 4.727204 5.226550 3.077517 2.389721 5.990903 6.623931 0.000000 3.622066 4.442315 3.431861 2.645115 4.020421 4.383660 2.188328 4.200825 3.320843 1.107542 3.372316 2.182765 3.867752 2.800029 3.872351 2.834401 5.876113 4.567315 5.094946 3.903200 4.567773 5.351038 2.685047 3.067348 4.573457 5.179115 1.767646 0.000000 5.057694 3.915299 2.924638 3.156781 2.762366 4.622466 3.298730 2.176089 4.203183 3.152986 1.107086 3.852998 2.195289 3.468682 2.831071 2.837948 5.164490 3.680446 3.819951 2.912993 4.843686 5.663277 3.165592 4.406304 2.607304 3.083272 4.012927 2.318852 0.000000 6.699438 4.859931 4.147409 4.752973 3.540418 5.846049 5.011676 2.183003 5.752183 4.883976 1.109157 5.369574 2.174613 4.636802 2.874243 3.598990 5.877032 4.314856 4.344722 3.830898 5.956245 6.871823 4.704862 6.115121 2.409697 2.606578 5.743258 4.000290 1.773670 0.000000 4.908583 6.643852 5.330600 4.264053 5.637748 6.490564 2.799917 6.251662 5.052280 2.181852 5.481666 1.109486 5.102179 2.187082 4.765831 3.543516 7.781730 7.123094 6.550690 4.936007 6.971539 7.162416 2.877272 2.764036 6.981092 6.963208 2.573170 3.094256 4.767860 6.315359 0.000000 5.180782 6.874561 5.707694 4.714102 6.079732 6.674231 3.538802 6.310055 5.343332 2.176621 5.227406 1.109318 5.019644 2.182362 4.323282 2.808181 8.222573 7.106764 7.126800 5.579215 6.891259 7.508695 3.786230 3.873712 6.896315 7.104582 2.437861 2.559963 4.390635 5.805998 1.775870 0.000000 7.762685 6.051267 4.913550 5.471555 3.733731 7.175770 5.270134 2.838491 6.828646 5.441500 2.172494 5.423398 1.109733 4.181398 2.177483 3.549583 6.759230 5.860611 4.337558 3.411286 7.604231 8.073122 4.482209 6.230959 3.737360 2.532883 6.512084 4.960085 3.096429 2.482104 6.114273 6.078924 0.000000 6.433091 5.303296 3.904759 4.158658 2.918084 6.226609 3.684883 2.776747 5.604165 4.026546 2.185641 3.998304 1.108363 2.892442 2.184570 2.877627 6.097023 5.407395 3.699735 2.204181 6.797106 7.067145 2.790165 4.561414 3.841393 2.924288 5.123186 3.823278 2.594986 3.090766 4.543763 4.840640 1.768181 0.000000 5.785780 5.961714 4.465317 4.026646 4.096880 6.414032 2.871108 4.397108 5.339643 2.812591 3.572635 2.178109 2.751136 1.107262 2.667347 2.191606 6.964316 6.263728 5.001728 3.242765 6.974834 7.220230 2.117815 3.494822 5.336679 4.854668 3.856462 3.073107 3.304231 4.458347 2.548439 3.090186 3.654878 2.098273 0.000000 6.790466 7.519258 6.077081 5.459466 5.819099 7.796209 4.156832 5.951296 6.591739 3.540073 4.856480 2.185635 3.912147 1.108269 3.081584 2.186383 8.629264 7.760459 6.754431 5.002930 8.237379 8.628009 3.667324 4.588117 6.837375 6.392140 4.361828 3.844278 4.513154 5.515664 2.441585 2.558789 4.730494 3.559916 1.764056 0.000000 7.877883 7.012026 5.921853 6.062126 5.262724 7.770589 5.622466 4.311756 7.208640 5.068784 2.856563 4.746094 2.179342 3.547827 1.109834 2.179455 8.115248 6.688999 6.166350 4.986023 7.937305 8.808732 5.129280 6.612831 4.931728 4.506702 6.012387 4.405113 3.153542 2.671187 5.665126 4.951979 2.506178 3.093222 3.741382 3.982319 0.000000 8.083535 7.460369 6.129491 6.148974 5.319085 8.226025 5.387493 4.762537 7.466451 5.042312 3.544983 4.358443 2.177011 2.850174 1.109718 2.183994 8.435886 7.381478 6.150360 4.695806 8.599442 9.172585 4.650083 6.215693 5.655746 4.818505 6.077202 4.740703 3.858601 3.838931 5.012343 4.757037 2.452516 2.509221 2.833534 2.932501 1.776518 0.000000 7.137260 7.487184 6.274164 5.857940 6.054581 7.810546 4.969765 5.627298 6.843834 3.930376 4.162528 3.072477 3.549173 2.184455 2.179571 1.108299 8.781169 7.392168 7.101943 5.579436 7.968614 8.813481 4.705850 5.736981 6.283233 6.132387 4.690106 3.572918 3.800447 4.364825 3.958448 2.895405 4.347263 3.891182 3.055932 2.371052 2.447206 2.528919 0.000000 5.682496 5.796280 4.690813 4.334257 4.662004 6.112470 3.746645 4.257867 5.261557 2.765809 2.857407 2.652144 2.853370 2.190330 2.175375 1.106482 7.149718 5.666373 5.755458 4.404420 6.236971 7.145825 3.665293 4.683023 4.783284 4.977516 3.580368 2.066017 2.198957 3.169135 3.733259 2.762918 3.862902 3.232287 2.758909 3.055984 2.511979 3.089837 1.763961 0.000000 5.690155 2.215253 2.886611 4.121551 2.936937 3.554450 5.398200 3.595139 4.480104 6.516482 5.025673 7.730355 6.033867 7.703286 7.442494 7.737469 1.105205 2.510206 2.262002 3.880143 4.232291 3.701759 5.378979 5.923599 3.232398 3.905167 6.977023 6.245188 5.145702 5.576427 8.132429 8.580133 6.262236 5.809440 6.975915 8.691655 7.867550 8.165962 8.809333 7.244856 0.000000 5.222058 2.193278 3.531981 4.435049 4.223201 2.841338 5.896540 4.876982 4.177674 6.894338 6.104705 8.297210 7.294038 8.566184 8.561501 8.611213 1.105071 2.507583 3.827068 5.173332 3.313223 2.635241 6.193472 6.289055 4.303626 5.415684 7.087840 6.629701 5.959429 6.576759 8.689178 9.037234 7.677223 7.113900 7.978599 9.608994 8.942433 9.391834 9.633315 7.949872 1.783121 0.000000 4.655961 2.200124 2.841570 3.592593 3.477524 2.848928 4.863200 4.632379 3.625812 6.135865 5.845788 7.422484 6.746708 7.695051 8.032222 8.028720 1.105906 3.091625 2.992718 4.160983 3.783056 2.574833 5.053464 5.076941 4.466933 5.142246 6.397144 6.126579 5.685825 6.579169 7.631118 8.291235 7.183400 6.309655 6.986299 8.658325 8.614935 8.732389 9.096335 7.531853 1.790601 1.789182 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6306926 0.3299393 0.2359944</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= 216 216 216 217 218 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 11935 NPrTT= 59088 LenC2= 11071 LenP2D= 35972.</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= 222 RedAO= T EigKep= 8.23D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 216 216 216 216 216 MxSgAt= 43 MxSgA2= 43.</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">-699.094003258064</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.258440689346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164437431282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.451751047322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193310357975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.639282423327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.812468623995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.202962106889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.563679683562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.530165194408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.327203087519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.546394686584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016229492176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.547295526905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000900840321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.547351735068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056208164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.547360043099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008308031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.547536896539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176853441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.547537342461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000445921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.547537246298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000096163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.547537473881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.547537504661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.547537505005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.547537505071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.547537505087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-699.547537505</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.968757905670e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.216098291157e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.524391162002e+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=312082149.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169596 IEndB=      169596 NGot=  4160749568 MDV=  3854212092</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3854212092 LenY=  3854162367</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.44706269e-01 1.53646556e+00 1.08841405e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005117894 -0.068115518 -0.004330117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006014346 0.001232587 -0.004817694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010386986 0.039003113 0.009478359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007839979 -0.012711934 -0.004757604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006529692 -0.002822422 0.004230174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001322896 0.009658987 0.000984581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003111979 0.002749700 0.001524239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001426233 0.001362525 -0.005138861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012142345 0.015881868 0.003303660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002497794 -0.010268573 -0.000873434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000440819 0.004700581 0.003757491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000782101 0.001320919 0.001582424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002585555 -0.000037329 -0.005296691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002847116 -0.005793647 -0.002288341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000139425 0.000966870 -0.000478522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005816793 0.002108008 0.001554113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001743987 0.008215834 0.002813787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001820315 0.008146075 -0.003537686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006182135 0.005575030 0.002738214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006734212 -0.004126628 0.003189331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003267114 -0.003020983 -0.006344050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005847439 -0.001920898 -0.001938489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005712308 0.006557580 0.003467082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002297283 -0.006574857 0.003168832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006152584 0.002304248 -0.004349944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002111262 0.006313557 0.003212436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004852087 -0.003085310 -0.002215914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000226768 0.006124251 -0.005431408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001822171 -0.008534320 -0.002165605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002680703 0.003040992 -0.006857775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000460061 -0.005605841 0.006201996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002958059 -0.004767108 -0.005427249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001034984 0.007592447 0.002378289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003145872 -0.004627816 0.007715155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004866276 0.006809206 0.005271173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005953941 -0.002051659 0.003831615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002609614 0.004805908 -0.006299721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006491148 0.000629652 0.004913105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005342135 -0.002248353 -0.004361302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008390172 -0.001587946 -0.003799527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000746692 0.006635913 0.003731777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005222561 0.000626551 -0.003039788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000382370 -0.004461259 0.004701891</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068115518</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008531116</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-699.562055216528</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.562080409638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025193110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.562080283833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000125805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.562080485109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.562080500697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.562080502780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.562080502853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.562080502886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.562080502892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-699.562080503</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.957248728753e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.177806910342e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.505915329698e+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=312082149.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169596 IEndB=      169596 NGot=  4160749568 MDV=  3854212092</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3854212092 LenY=  3854162367</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="222">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-18.736291 -9.969124 -9.924004 -9.917443 -9.906201 -9.905935 -9.902606 -9.897229 -9.894558 -9.892493 -9.891108 -9.889800 -9.888697 -9.884624 -9.883846 -9.883715 -9.882540 -0.929195 -0.783556 -0.734654 -0.722117 -0.706442 -0.679876 -0.662143 -0.646400 -0.604581 -0.601413 -0.563415 -0.555946 -0.533839 -0.510287 -0.486326 -0.480363 -0.451530 -0.430721 -0.426786 -0.413121 -0.412557 -0.395586 -0.383167 -0.381795 -0.376132 -0.368404 -0.363433 -0.358802 -0.345469 -0.336831 -0.333206 -0.331679 -0.325701 -0.323145 -0.313677 -0.305594 -0.303739 -0.295597 -0.293037 -0.286701 -0.281473 -0.279282 -0.276155 -0.262507 -0.261178 -0.258602 -0.215832 -0.184708 -0.074437 0.019737 0.062036 0.073109 0.078897 0.087059 0.092088 0.098951 0.100262 0.111506 0.114112 0.118582 0.130471 0.132337 0.134910 0.140576 0.143779 0.147418 0.150056 0.153710 0.157589 0.162341 0.163943 0.172484 0.180350 0.181539 0.188059 0.191961 0.194119 0.198977 0.203882 0.207790 0.212886 0.223612 0.226536 0.227918 0.230948 0.234213 0.240298 0.249119 0.250910 0.257359 0.259948 0.270667 0.274134 0.282131 0.285411 0.305258 0.307645 0.318805 0.321323 0.323757 0.329403 0.338837 0.342724 0.353779 0.361287 0.362193 0.376052 0.379349 0.387301 0.393350 0.406679 0.408137 0.418696 0.431339 0.434601 0.436285 0.446409 0.447692 0.455374 0.468140 0.469678 0.475530 0.492822 0.498532 0.507415 0.511014 0.519272 0.531463 0.541717 0.564478 0.576588 0.581591 0.584030 0.598836 0.611045 0.629640 0.661063 0.678395 0.709937 0.711744 0.739870 0.754381 0.796084 0.829204 0.850172 0.860740 0.891390 0.897599 0.912676 0.923124 0.937352 0.946985 0.959955 0.973347 0.998127 1.012759 1.022997 1.024816 1.046424 1.054670 1.063036 1.071889 1.079045 1.106752 1.112339 1.121061 1.130129 1.134045 1.142585 1.156483 1.158260 1.175462 1.195680 1.225964 1.258412 1.271013 1.292923 1.318313 1.324824 1.328389 1.359598 1.372111 1.407233 1.431525 1.480012 1.488143 1.508703 1.724959 22.378351 22.496350 22.548443 22.565788 22.569358 22.586237 22.637037 22.640541 22.668091 22.676705 22.678642 22.686005 22.688629 22.695100 22.699824 22.786230 41.574412</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">29.117083 15.955488 15.954781 15.958287 15.953156 15.956457 15.958419 15.955196 15.957029 15.956713 15.958047 15.958406 15.958646 15.958606 15.958848 15.957891 15.957976 2.629258 1.447611 1.300013 1.347389 1.377408 1.431479 1.448754 1.427209 1.482631 1.467212 1.355844 1.473063 1.293764 1.281394 1.284847 1.441954 1.199368 1.060913 0.921041 0.913048 0.985276 1.195018 1.146456 1.063554 1.109305 1.126818 1.073292 1.345831 1.165181 1.375482 1.356687 1.186258 1.383386 1.292889 1.280191 1.360252 1.209132 1.271050 1.275940 1.324254 1.387234 1.180757 1.292254 1.219813 1.254280 1.229096 1.467891 2.289633 1.808132 1.683939 1.083093 1.064657 1.115409 1.014313 0.897899 0.948471 1.088168 1.016450 1.120081 1.116920 1.236896 1.118871 1.114456 1.122654 1.214865 1.269141 1.195185 1.206480 1.182063 1.240175 1.223246 1.156996 1.308979 1.391574 1.317957 1.337351 1.270994 1.264987 1.188102 1.343458 1.201662 1.369568 1.325215 1.289575 1.341220 1.498577 1.521607 1.296011 1.212682 1.334251 1.158142 1.466179 1.169302 1.428844 1.351593 1.563824 1.597343 1.539015 1.243954 1.671139 1.650857 1.706440 1.647986 1.994224 1.711544 1.919142 1.771143 1.898048 1.951873 2.057824 1.989158 2.327093 2.106082 2.459099 2.481159 2.083811 2.157858 1.941590 2.042024 2.168603 2.161608 2.312128 2.059388 2.195706 2.129815 2.506598 2.422306 2.121600 1.777050 1.972720 1.950579 2.129290 1.815380 1.865315 1.814062 1.582475 2.152415 1.891897 1.993951 2.149054 1.943513 1.863752 2.387775 2.561434 2.563926 2.591678 2.869314 2.810633 2.935171 3.003854 3.005293 2.982591 3.016988 2.860896 2.924036 3.013927 3.043990 2.926379 2.919175 2.799931 2.887751 2.739299 2.829797 2.658495 2.759034 2.590008 2.679661 2.689016 2.774724 2.738511 2.726386 2.698159 2.806744 2.852352 2.729701 3.082647 2.766638 2.734336 2.765883 2.751690 2.788941 2.821540 2.808012 2.788525 2.885035 2.899980 2.873986 5.147319 57.417300 57.419816 57.419251 57.410363 57.410333 57.411471 57.394718 57.404082 57.393180 57.386803 57.376455 57.375899 57.379427 57.386332 57.384380 57.404193 105.842891</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.957248728753D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3345.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T22:15:12.000+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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.186595 -0.198956 0.325040 0.128990 -0.601822 -0.573880 -0.518951 -0.409611 -0.018781 -0.385824 -0.381966 -0.421032 -0.389304 -0.405678 -0.406516 -0.405988 -0.748922 0.240285 0.216724 0.221635 0.255569 0.254860 0.203342 0.236935 0.208095 0.202586 0.248244 0.191272 0.221200 0.200114 0.198276 0.206753 0.199084 0.195341 0.200453 0.208990 0.193459 0.199926 0.206054 0.208035 0.221256 0.229197 0.232108</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="222">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">1.13253 0.85916 0.97555 0.85769 1.25702 1.05736 1.05482 0.42558 0.22076 0.37409 1.17431 0.81410 0.72187 0.59482 0.85448 0.87946 0.88951 0.05282 0.07871 0.12351 1.17453 0.81373 0.75681 0.48938 0.85001 0.92457 0.74908 -0.03532 -0.12904 0.08888 1.17442 0.81380 0.75119 0.45097 0.86919 0.91390 0.79715 0.01141 -0.12531 0.19611 1.17423 0.81413 0.71821 0.71288 0.90674 0.88691 0.88938 0.16039 0.16812 0.15843 1.17425 0.81413 0.72289 0.65864 0.90594 0.85650 0.92327 0.18397 0.07955 0.24585 1.17424 0.81414 0.72052 0.67609 0.87502 0.91656 0.88922 0.10460 0.18474 0.15970 1.17433 0.81419 0.72428 0.64385 0.88050 0.88034 0.88102 0.10963 0.16362 0.12492 1.17467 0.81375 0.79135 0.36624 0.86302 0.86507 0.72690 0.14422 0.07981 0.17602 1.17431 0.81420 0.72346 0.64043 0.85969 0.91982 0.87032 0.06841 0.17707 0.13594 1.17429 0.81422 0.72271 0.62939 0.85805 0.91425 0.88385 0.05689 0.17433 0.14717 1.17432 0.81422 0.72297 0.64205 0.85999 0.87604 0.91095 0.08242 0.14531 0.17624 1.17431 0.81425 0.72401 0.62021 0.86133 0.90365 0.88514 0.06135 0.17037 0.16247 1.17431 0.81425 0.72304 0.63136 0.89910 0.87562 0.87646 0.16648 0.07797 0.15038 1.17432 0.81423 0.72325 0.63778 0.87732 0.86140 0.90648 0.14449 0.08488 0.17008 1.17430 0.81425 0.72300 0.63223 0.91890 0.85602 0.87753 0.17272 0.07200 0.15324 1.17426 0.81431 0.72550 0.70071 0.89133 0.90773 0.90189 0.19951 0.21808 0.20479 0.51436 0.25008 0.51189 0.27187 0.51421 0.27189 0.50804 0.24739 0.50699 0.24348 0.51616 0.29122 0.51003 0.25906 0.51545 0.27987 0.51373 0.28841 0.51226 0.23954 0.51621 0.30213 0.51587 0.27186 0.51409 0.28779 0.51386 0.29062 0.51393 0.28410 0.51444 0.29028 0.51687 0.29828 0.51813 0.29184 0.51527 0.27948 0.51385 0.29585 0.51411 0.29091 0.51536 0.28174 0.51714 0.28603 0.51232 0.26958 0.51079 0.26283 0.50954 0.26250</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.214551 -0.183591 0.317383 0.147170 -0.589407 -0.564984 -0.514833 -0.396673 -0.001048 -0.383650 -0.375157 -0.404507 -0.377083 -0.388966 -0.394227 -0.394180 -0.738130 0.235560 0.216237 0.213897 0.244569 0.249532 0.192615 0.230909 0.204677 0.197859 0.248202 0.181653 0.212268 0.198119 0.195522 0.201971 0.195279 0.184850 0.190024 0.205256 0.190300 0.194977 0.202900 0.196829 0.218096 0.226377 0.227956</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.42687210e-01 1.67212556e+00 1.59014208e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8710 4.2501 0.4042</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3572</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.4747 -115.1487 -104.5746</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.5465 -0.0085 -2.3204</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.2580 -7.4161 3.1581 -10.5465 -0.0085 -2.3204</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.2626 32.3139 -4.6455 24.5478 17.8144 -2.5203 -10.1505 -3.2092 8.1200 4.9969</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4004.8510 -2138.9355 -414.9674 -34.6360 9.2405 -77.6515 -25.3122 10.1272 -9.3209 -1097.2551 -745.1143 -403.4631 -17.6450 -20.5893 7.6035</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-699.5620805</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.122E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.438E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.1656832,-5.5136525,2.3479694,-7.8410745,-0.006321,-1.7251898</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H26O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3426872 1.6721256 0.1590142</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.31570327"
                        y3="-2.77193984"
                        z3="-0.44922196">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025084 -0.000023330 -0.000018573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000095111 -0.000092709 0.000002290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000073720 0.000086053 0.000083934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000098979 -0.000170761 -0.000104041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000052576 -0.000052499 0.000053322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000068049 0.000098955 0.000010542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000017271 0.000020185 0.000023528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000058126 0.000020946 -0.000051750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000088023 0.000108148 0.000016403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000028445 -0.000016228 0.000008502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009464 0.000008694 0.000012556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000024343 -0.000001212 -0.000005664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004443 0.000005302 -0.000008097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007164 -0.000011187 -0.000002505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013584 0.000018518 0.000009618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000015672 -0.000004366 -0.000005024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006774 0.000022950 -0.000017509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006722 0.000006983 -0.000004014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000032105 0.000001547 -0.000033748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013988 0.000016730 -0.000004211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000024962 -0.000028817 0.000004918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003441 -0.000007524 -0.000005862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009102 0.000004407 -0.000012349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000021464 0.000012388 0.000000945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001612 -0.000009596 0.000007473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009129 -0.000008345 0.000008335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000098 0.000008320 0.000005000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003470 0.000005952 0.000008832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003030 0.000010966 -0.000000591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000453 -0.000003093 0.000009634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007824 0.000006953 0.000000161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006628 0.000000351 0.000003885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000006235 -0.000008781 0.000002864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000008057 -0.000001962 -0.000013278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000010022 -0.000017664 0.000007267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000014865 -0.000014532 -0.000005244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002342 -0.000003557 0.000015580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000010654 0.000009284 0.000002641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000014073 0.000014002 0.000011607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000006678 0.000000190 -0.000009525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000006945 -0.000013945 0.000001511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000010299 0.000001903 0.000001267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000003058 0.000000379 -0.000010629</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.80124469"
                        y3="0.88538372"
                        z3="-0.38362394"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.47654955"
                        y3="0.5934492"
                        z3="0.34273501"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.17952653"
                        y3="-0.75311297"
                        z3="0.36117213"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.66177966"
                        y3="1.7181426"
                        z3="0.94014842"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.32499798"
                        y3="-0.51616654"
                        z3="-0.80242332"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.03062383"
                        y3="-1.46267102"
                        z3="0.91933806"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0538257"
                        y3="2.6233246"
                        z3="-0.11727245"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.26545386"
                        y3="-1.51557938"
                        z3="-0.31202126"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.92297343"
                        y3="-2.07516747"
                        z3="-0.20474962"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.307688"
                        y3="1.97370013"
                        z3="-0.75623923"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.36367187"
                        y3="-2.41493708"
                        z3="0.25530011"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.52998303"
                        y3="1.9416916"
                        z3="0.19478276"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.23924014"
                        y3="-1.17093512"
                        z3="0.56915722"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.7761548"
                        y3="1.20802796"
                        z3="-0.36950147"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.56499424"
                        y3="-0.29910167"
                        z3="-0.67531735"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.81746965"
                        y3="1.67791549"
                        z3="0.47829342"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.58467593"
                        y3="1.49349444"
                        z3="-1.28697665"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.33388772"
                        y3="2.36145286"
                        z3="1.54261212"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.09340001"
                        y3="1.3158819"
                        z3="1.63984307"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.46026557"
                        y3="-0.62228531"
                        z3="-1.89400523"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.29893294"
                        y3="-0.75335101"
                        z3="-0.33538595"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.62632797"
                        y3="-0.76742842"
                        z3="1.53869303"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.3026874"
                        y3="-2.28653149"
                        z3="1.58055091"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.67197719"
                        y3="2.89886823"
                        z3="-0.90769129"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.34964232"
                        y3="3.57001981"
                        z3="0.37831626"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.42157436"
                        y3="-2.98268816"
                        z3="-0.58776147"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.96761786"
                        y3="-1.36801039"
                        z3="-1.05597503"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.04980583"
                        y3="0.94917523"
                        z3="-1.0871228"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.5846245"
                        y3="2.53623958"
                        z3="-1.67116278"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.31475069"
                        y3="-3.06507321"
                        z3="1.15301381"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.85870621"
                        y3="-3.01347577"
                        z3="-0.53670925"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.81372105"
                        y3="2.98667694"
                        z3="0.43769232"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.23821644"
                        y3="1.47804182"
                        z3="1.15830183"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.72338689"
                        y3="-0.55597663"
                        z3="1.33188232"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.1854419"
                        y3="-1.49988892"
                        z3="1.04323601"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.10050328"
                        y3="1.71916457"
                        z3="-1.29969981"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.60985967"
                        y3="1.31880483"
                        z3="0.35447213"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.47490376"
                        y3="-0.69566483"
                        z3="-1.1683975"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.7548145"
                        y3="-0.39840913"
                        z3="-1.42234456"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.4325037"
                        y3="2.67515424"
                        z3="0.75899522"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.75793736"
                        y3="1.82919692"
                        z3="-0.08189939"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.05675926"
                        y3="1.12698767"
                        z3="1.40686617"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17059999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H26O/c1-13-12-16(17)15-11-9-7-5-3-2-4-6-8-10-14(13)15/h13H,2-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,11,12,8,10,5,7,6,2,3,4,9,1/CRV:14.3,15.3,16.3,17.1/rA:43O1CC3C3CCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s4s6;s7;s8;s10;s11;s12;s13;s14s15;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092615</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H26O)]</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="-2.3157"
                        y3="-2.77194"
                        z3="-0.44922"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.80125"
                        y3="0.88538"
                        z3="-0.38362"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.47655"
                        y3="0.59345"
                        z3="0.34274"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.17953"
                        y3="-0.75311"
                        z3="0.36117"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.66178"
                        y3="1.71814"
                        z3="0.94015"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.3250"
                        y3="-0.51617"
                        z3="-0.80242"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.03062"
                        y3="-1.46267"
                        z3="0.91934"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.05383"
                        y3="2.62333"
                        z3="-0.11727"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.26545"
                        y3="-1.51558"
                        z3="-0.31202"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.92297"
                        y3="-2.07517"
                        z3="-0.20475"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.30769"
                        y3="1.9737"
                        z3="-0.75624"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.36367"
                        y3="-2.41494"
                        z3="0.2553"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.52998"
                        y3="1.94169"
                        z3="0.19478"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.23924"
                        y3="-1.17094"
                        z3="0.56916"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.77616"
                        y3="1.20803"
                        z3="-0.3695"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.56499"
                        y3="-0.2991"
                        z3="-0.67532"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.81747"
                        y3="1.67792"
                        z3="0.47829"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.58468"
                        y3="1.49349"
                        z3="-1.28698"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.33389"
                        y3="2.36145"
                        z3="1.54261"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.0934"
                        y3="1.31588"
                        z3="1.63984"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.46027"
                        y3="-0.62229"
                        z3="-1.89401"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.29893"
                        y3="-0.75335"
                        z3="-0.33539"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.62633"
                        y3="-0.76743"
                        z3="1.53869"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.30269"
                        y3="-2.28653"
                        z3="1.58055"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.67198"
                        y3="2.89887"
                        z3="-0.90769"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.34964"
                        y3="3.57002"
                        z3="0.37832"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.42157"
                        y3="-2.98269"
                        z3="-0.58776"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.96762"
                        y3="-1.36801"
                        z3="-1.05598"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.04981"
                        y3="0.94918"
                        z3="-1.08712"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.58463"
                        y3="2.53624"
                        z3="-1.67116"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.31475"
                        y3="-3.06507"
                        z3="1.15301"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.85871"
                        y3="-3.01348"
                        z3="-0.53671"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.81372"
                        y3="2.98668"
                        z3="0.43769"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.23822"
                        y3="1.47804"
                        z3="1.1583"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.72339"
                        y3="-0.55598"
                        z3="1.33188"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.18544"
                        y3="-1.49989"
                        z3="1.04324"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.1005"
                        y3="1.71917"
                        z3="-1.2997"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.60986"
                        y3="1.31881"
                        z3="0.35447"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.4749"
                        y3="-0.69567"
                        z3="-1.1684"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.75481"
                        y3="-0.39841"
                        z3="-1.42235"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.4325"
                        y3="2.67515"
                        z3="0.7590"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.75794"
                        y3="1.8292"
                        z3="-0.0819"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.05676"
                        y3="1.12699"
                        z3="1.40687"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
               </bondArray>
               <formula concise="C 16 H 26 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17059999999992</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/C16H26O/c1-13-12-16(17)15-11-9-7-5-3-2-4-6-8-10-14(13)15/h13H,2-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,11,12,8,10,5,7,6,2,3,4,9,1/CRV:14.3,15.3,16.3,17.1/rA:43O1CC3C3CCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s4s6;s7;s8;s10;s11;s12;s13;s14s15;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/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-4173.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=000092615-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000092615</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000207 0.000039 0.031112 0.007774</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">-1.553726e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1276.6046266827</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="-2.315703"
                                 y3="-2.77194"
                                 z3="-0.449222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.801245"
                                 y3="0.885384"
                                 z3="-0.383624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.47655"
                                 y3="0.593449"
                                 z3="0.342735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.179527"
                                 y3="-0.753113"
                                 z3="0.361172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.66178"
                                 y3="1.718143"
                                 z3="0.940148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.324998"
                                 y3="-0.516167"
                                 z3="-0.802423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.030624"
                                 y3="-1.462671"
                                 z3="0.919338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.053826"
                                 y3="2.623325"
                                 z3="-0.117272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.265454"
                                 y3="-1.515579"
                                 z3="-0.312021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.922973"
                                 y3="-2.075167"
                                 z3="-0.20475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.307688"
                                 y3="1.9737"
                                 z3="-0.756239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.363672"
                                 y3="-2.414937"
                                 z3="0.2553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.529983"
                                 y3="1.941692"
                                 z3="0.194783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.23924"
                                 y3="-1.170935"
                                 z3="0.569157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.776155"
                                 y3="1.208028"
                                 z3="-0.369501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.564994"
                                 y3="-0.299102"
                                 z3="-0.675317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.81747"
                                 y3="1.677915"
                                 z3="0.478293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.584676"
                                 y3="1.493494"
                                 z3="-1.286977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.333888"
                                 y3="2.361453"
                                 z3="1.542612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.0934"
                                 y3="1.315882"
                                 z3="1.639843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.460266"
                                 y3="-0.622285"
                                 z3="-1.894005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.298933"
                                 y3="-0.753351"
                                 z3="-0.335386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.626328"
                                 y3="-0.767428"
                                 z3="1.538693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.302687"
                                 y3="-2.286531"
                                 z3="1.580551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.671977"
                                 y3="2.898868"
                                 z3="-0.907691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.349642"
                                 y3="3.57002"
                                 z3="0.378316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.421574"
                                 y3="-2.982688"
                                 z3="-0.587761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.967618"
                                 y3="-1.36801"
                                 z3="-1.055975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.049806"
                                 y3="0.949175"
                                 z3="-1.087123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.584625"
                                 y3="2.53624"
                                 z3="-1.671163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.314751"
                                 y3="-3.065073"
                                 z3="1.153014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.858706"
                                 y3="-3.013476"
                                 z3="-0.536709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.813721"
                                 y3="2.986677"
                                 z3="0.437692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.238216"
                                 y3="1.478042"
                                 z3="1.158302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.723387"
                                 y3="-0.555977"
                                 z3="1.331882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.185442"
                                 y3="-1.499889"
                                 z3="1.043236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.100503"
                                 y3="1.719165"
                                 z3="-1.2997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.60986"
                                 y3="1.318805"
                                 z3="0.354472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.474904"
                                 y3="-0.695665"
                                 z3="-1.168398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.754814"
                                 y3="-0.398409"
                                 z3="-1.422345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.432504"
                                 y3="2.675154"
                                 z3="0.758995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.757937"
                                 y3="1.829197"
                                 z3="-0.081899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.056759"
                                 y3="1.126988"
                                 z3="1.406866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 26 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H26O/c1-13-12-16(17)15-11-9-7-5-3-2-4-6-8-10-14(13)15/h13H,2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,11,12,8,10,5,7,6,2,3,4,9,1/CRV:14.3,15.3,16.3,17.1/rA:43O1CC3C3CCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s4s6;s7;s8;s10;s11;s12;s13;s14s15;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.689996 0.000000 3.557698 1.538714 0.000000 2.454241 2.422677 1.379055 0.000000 4.982635 2.650126 1.511850 2.590440 0.000000 2.496385 1.553723 2.441187 2.452171 3.888628 0.000000 3.015359 3.902634 2.613747 1.509797 3.255370 3.888513 0.000000 5.902012 3.353030 2.583419 3.626348 1.565115 4.662863 4.215503 0.000000 1.264829 2.461061 2.345010 1.487878 3.820557 1.536864 2.605958 4.748422 0.000000 3.321789 4.760951 3.630284 2.547273 4.267486 4.564313 1.560452 4.779006 3.238937 0.000000 5.978655 4.266920 3.296182 3.856210 2.611866 5.259596 4.030769 1.549988 5.013955 4.104323 0.000000 4.745561 6.162525 4.879071 3.914987 5.167662 6.089751 2.605930 5.555023 4.749685 1.550066 4.625846 0.000000 6.790710 5.465559 4.229888 4.588041 3.285254 6.427775 4.285028 2.587152 5.933447 4.344797 1.549023 4.360222 0.000000 5.870069 6.451643 5.040138 4.443347 4.868507 6.737891 3.240826 5.001445 5.585419 2.604162 3.921262 1.553276 3.214288 0.000000 7.277172 6.585324 5.336281 5.379474 4.655176 7.320290 4.777315 3.990290 6.627396 4.352834 2.613264 3.938446 1.552296 2.613201 0.000000 6.383466 6.482059 5.220177 4.877593 4.954253 6.894582 4.048282 4.602205 5.967070 3.218092 3.204311 2.604991 2.617151 1.554003 1.552274 0.000000 4.787149 1.550393 2.583476 3.589200 3.189562 2.587809 4.986545 4.029321 3.637548 6.084733 5.280038 7.416716 6.359254 7.610608 7.655239 7.729178 0.000000 4.355239 1.110291 2.166561 3.120590 2.950946 2.195816 4.521784 3.099423 3.179145 5.119586 3.957623 6.491579 5.343803 6.668014 6.432995 6.434747 2.161011 0.000000 5.593129 2.835895 2.141470 3.334689 1.108395 4.212411 4.107832 2.179344 4.397597 5.275442 3.523208 6.176004 4.113677 5.859939 5.576657 5.999734 2.787145 3.213160 0.000000 5.184425 3.557909 2.160820 2.745193 1.105298 4.583286 2.871137 2.190531 4.170268 3.948408 2.765579 4.581496 2.901168 4.150534 4.196639 4.474383 4.095750 3.971135 1.771955 0.000000 2.831685 2.233523 3.227405 3.210095 4.619692 1.105038 4.561520 5.102902 2.174448 4.917035 5.546804 6.461530 6.842521 7.159020 7.618395 7.137501 3.323599 2.368895 5.023396 5.373371 0.000000 2.832113 2.220551 3.199932 3.196230 4.578663 1.105861 4.563171 5.513259 2.171768 5.388188 6.248850 6.892030 7.360600 7.603725 8.309947 7.884367 2.608627 2.982032 4.692587 5.241741 1.774777 0.000000 4.077428 4.263255 2.775680 2.155893 2.862786 4.599667 1.105363 3.816698 3.513869 2.199494 3.639333 2.716569 3.573420 2.816048 4.179120 3.709033 5.181842 4.838050 3.692202 2.152771 5.338982 5.269779 0.000000 2.899626 4.490192 3.347302 2.146417 4.071422 4.236404 1.107720 5.207340 2.833487 2.175826 5.118932 2.980310 5.274679 3.848730 5.714158 4.898752 5.411608 5.264863 4.761152 3.624608 4.981221 4.689503 1.781150 0.000000 5.922001 2.977003 2.743330 3.899306 2.192880 4.325745 4.780660 1.107915 4.730891 5.270580 2.190422 6.229305 3.519117 5.834552 4.788994 5.313467 3.647712 2.403612 2.594403 3.095412 4.598466 5.178904 4.594792 5.763340 0.000000 6.928877 4.209027 3.492308 4.585644 2.183593 5.620858 5.071731 1.108759 5.760088 5.704105 2.180207 6.315945 2.727457 5.555434 4.228384 5.139916 4.577650 3.961740 2.377076 2.595814 6.103627 6.388283 4.498498 6.014158 1.774250 0.000000 2.748871 5.038870 4.154209 2.904308 5.060235 4.490725 2.175923 5.637728 3.073851 1.105302 5.037794 2.191994 5.413620 3.544030 5.372425 4.134052 6.389615 5.437154 6.014980 4.852589 4.727204 5.226550 3.077516 2.389721 5.990902 6.623931 0.000000 3.622066 4.442316 3.431861 2.645115 4.020421 4.383660 2.188328 4.200825 3.320843 1.107542 3.372316 2.182765 3.867752 2.800028 3.872351 2.834401 5.876113 4.567314 5.094946 3.903200 4.567774 5.351039 2.685047 3.067348 4.573457 5.179114 1.767646 0.000000 5.057694 3.915300 2.924638 3.156781 2.762366 4.622466 3.298730 2.176089 4.203183 3.152985 1.107086 3.852998 2.195290 3.468681 2.831071 2.837948 5.164491 3.680446 3.819952 2.912993 4.843686 5.663278 3.165591 4.406304 2.607304 3.083273 4.012927 2.318851 0.000000 6.699438 4.859932 4.147411 4.752974 3.540419 5.846050 5.011677 2.183004 5.752183 4.883976 1.109158 5.369574 2.174613 4.636802 2.874243 3.598991 5.877033 4.314857 4.344723 3.830899 5.956246 6.871824 4.704862 6.115121 2.409697 2.606578 5.743258 4.000290 1.773671 0.000000 4.908583 6.643853 5.330600 4.264053 5.637748 6.490564 2.799917 6.251662 5.052280 2.181853 5.481665 1.109487 5.102179 2.187082 4.765831 3.543515 7.781730 7.123094 6.550690 4.936007 6.971539 7.162416 2.877272 2.764036 6.981092 6.963208 2.573170 3.094256 4.767860 6.315360 0.000000 5.180782 6.874561 5.707694 4.714102 6.079732 6.674230 3.538802 6.310056 5.343332 2.176622 5.227406 1.109318 5.019644 2.182362 4.323282 2.808181 8.222573 7.106764 7.126800 5.579215 6.891259 7.508694 3.786230 3.873712 6.896315 7.104582 2.437861 2.559963 4.390635 5.805998 1.775870 0.000000 7.762685 6.051267 4.913551 5.471555 3.733731 7.175770 5.270134 2.838491 6.828645 5.441500 2.172494 5.423398 1.109732 4.181398 2.177483 3.549584 6.759231 5.860612 4.337558 3.411286 7.604231 8.073122 4.482209 6.230959 3.737360 2.532884 6.512084 4.960084 3.096429 2.482104 6.114273 6.078924 0.000000 6.433091 5.303296 3.904759 4.158658 2.918084 6.226609 3.684883 2.776747 5.604165 4.026546 2.185641 3.998304 1.108363 2.892442 2.184570 2.877627 6.097023 5.407395 3.699735 2.204181 6.797106 7.067145 2.790164 4.561413 3.841393 2.924288 5.123186 3.823278 2.594986 3.090766 4.543763 4.840641 1.768181 0.000000 5.785780 5.961715 4.465318 4.026646 4.096881 6.414032 2.871108 4.397109 5.339643 2.812591 3.572635 2.178108 2.751136 1.107261 2.667347 2.191606 6.964316 6.263728 5.001728 3.242765 6.974834 7.220230 2.117815 3.494821 5.336679 4.854668 3.856462 3.073106 3.304231 4.458348 2.548439 3.090185 3.654878 2.098274 0.000000 6.790466 7.519259 6.077081 5.459467 5.819099 7.796209 4.156832 5.951296 6.591739 3.540073 4.856480 2.185635 3.912147 1.108269 3.081583 2.186383 8.629264 7.760460 6.754431 5.002931 8.237380 8.628009 3.667325 4.588117 6.837375 6.392140 4.361828 3.844278 4.513154 5.515664 2.441585 2.558789 4.730494 3.559916 1.764055 0.000000 7.877883 7.012026 5.921854 6.062126 5.262724 7.770589 5.622466 4.311756 7.208640 5.068784 2.856563 4.746094 2.179342 3.547827 1.109835 2.179455 8.115248 6.688999 6.166350 4.986023 7.937305 8.808732 5.129280 6.612831 4.931727 4.506702 6.012387 4.405113 3.153542 2.671187 5.665126 4.951980 2.506177 3.093223 3.741383 3.982320 0.000000 8.083535 7.460370 6.129491 6.148975 5.319086 8.226026 5.387493 4.762537 7.466451 5.042312 3.544983 4.358443 2.177011 2.850174 1.109717 2.183995 8.435887 7.381478 6.150360 4.695806 8.599443 9.172586 4.650083 6.215693 5.655745 4.818505 6.077202 4.740703 3.858602 3.838931 5.012343 4.757037 2.452517 2.509222 2.833535 2.932501 1.776518 0.000000 7.137260 7.487184 6.274165 5.857941 6.054582 7.810546 4.969765 5.627299 6.843834 3.930376 4.162528 3.072477 3.549173 2.184455 2.179572 1.108299 8.781170 7.392168 7.101944 5.579437 7.968614 8.813481 4.705850 5.736981 6.283233 6.132388 4.690106 3.572918 3.800447 4.364825 3.958448 2.895406 4.347263 3.891183 3.055933 2.371052 2.447207 2.528920 0.000000 5.682496 5.796280 4.690813 4.334257 4.662004 6.112470 3.746644 4.257867 5.261557 2.765808 2.857407 2.652144 2.853371 2.190330 2.175375 1.106483 7.149718 5.666372 5.755458 4.404420 6.236971 7.145825 3.665293 4.683023 4.783283 4.977516 3.580368 2.066016 2.198956 3.169135 3.733259 2.762919 3.862902 3.232287 2.758910 3.055985 2.511979 3.089838 1.763961 0.000000 5.690155 2.215252 2.886611 4.121551 2.936937 3.554450 5.398200 3.595139 4.480103 6.516482 5.025673 7.730355 6.033867 7.703285 7.442495 7.737469 1.105205 2.510206 2.262002 3.880143 4.232291 3.701758 5.378979 5.923599 3.232398 3.905167 6.977023 6.245187 5.145703 5.576428 8.132429 8.580133 6.262237 5.809440 6.975916 8.691656 7.867549 8.165962 8.809334 7.244856 0.000000 5.222058 2.193277 3.531981 4.435048 4.223200 2.841338 5.896540 4.876982 4.177673 6.894337 6.104705 8.297210 7.294038 8.566184 8.561501 8.611213 1.105070 2.507583 3.827067 5.173331 3.313222 2.635241 6.193472 6.289055 4.303626 5.415683 7.087839 6.629701 5.959429 6.576759 8.689177 9.037233 7.677222 7.113899 7.978599 9.608994 8.942433 9.391834 9.633315 7.949871 1.783120 0.000000 4.655962 2.200123 2.841569 3.592592 3.477524 2.848928 4.863200 4.632378 3.625811 6.135865 5.845788 7.422484 6.746707 7.695051 8.032222 8.028720 1.105906 3.091625 2.992717 4.160983 3.783056 2.574833 5.053464 5.076942 4.466932 5.142246 6.397143 6.126579 5.685825 6.579169 7.631118 8.291235 7.183400 6.309654 6.986299 8.658325 8.614935 8.732389 9.096336 7.531852 1.790600 1.789181 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H26O</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="2.347393"
                                 y3="2.823052"
                                 z3="-0.422036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.875219"
                                 y3="-0.828861"
                                 z3="-0.390278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.546888"
                                 y3="-0.559071"
                                 z3="0.338001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.234284"
                                 y3="0.783732"
                                 z3="0.368827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.744912"
                                 y3="-1.698648"
                                 z3="0.924421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.382907"
                                 y3="0.582507"
                                 z3="-0.795678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.015734"
                                 y3="1.473995"
                                 z3="0.932883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.040337"
                                 y3="-2.602141"
                                 z3="-0.141814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.311629"
                                 y3="1.564967"
                                 z3="-0.296591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.883114"
                                 y3="2.086589"
                                 z3="-0.185962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.22066"
                                 y3="-1.961135"
                                 z3="-0.775423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.327869"
                                 y3="2.405352"
                                 z3="0.276399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.443695"
                                 y3="-1.952155"
                                 z3="0.175144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.189123"
                                 y3="1.148424"
                                 z3="0.578127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.69801"
                                 y3="-1.227728"
                                 z3="-0.382997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.504169"
                                 y3="0.284534"
                                 z3="-0.674616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.900143"
                                 y3="-1.617588"
                                 z3="0.4648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.666134"
                                 y3="-1.430977"
                                 z3="-1.299391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.424138"
                                 y3="-2.339732"
                                 z3="1.521249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.015207"
                                 y3="-1.311704"
                                 z3="1.627398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.517455"
                                 y3="0.700369"
                                 z3="-1.886144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.353809"
                                 y3="0.826577"
                                 z3="-0.325882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.572174"
                                 y3="0.766152"
                                 z3="1.545378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.339169"
                                 y3="2.295449"
                                 z3="1.601947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.769657"
                                 y3="-2.861874"
                                 z3="-0.934346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.244733"
                                 y3="-3.556781"
                                 z3="0.344748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.392075"
                                 y3="3.003388"
                                 z3="-0.560197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.919164"
                                 y3="1.38694"
                                 z3="-1.043773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.974501"
                                 y3="-0.930649"
                                 z3="-1.096585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.49063"
                                 y3="-2.518277"
                                 z3="-1.695717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.286905"
                                 y3="3.047602"
                                 z3="1.180167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.829424"
                                 y3="3.005489"
                                 z3="-0.51028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.715429"
                                 y3="-3.002576"
                                 z3="0.408128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.157773"
                                 y3="-1.494174"
                                 z3="1.143116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.666546"
                                 y3="0.532384"
                                 z3="1.335382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.139295"
                                 y3="1.461964"
                                 z3="1.054703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.015977"
                                 y3="-1.733879"
                                 z3="-1.318113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.53072"
                                 y3="-1.354901"
                                 z3="0.339425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.418376"
                                 y3="0.675125"
                                 z3="-1.164506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.694839"
                                 y3="0.400181"
                                 z3="-1.420213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.526617"
                                 y3="-2.621793"
                                 z3="0.735962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.842565"
                                 y3="-1.752739"
                                 z3="-0.096231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.132597"
                                 y3="-1.072621"
                                 z3="1.398611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 26 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H26O/c1-13-12-16(17)15-11-9-7-5-3-2-4-6-8-10-14(13)15/h13H,2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,11,12,8,10,5,7,6,2,3,4,9,1/CRV:14.3,15.3,16.3,17.1/rA:43O1CC3C3CCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s4s6;s7;s8;s10;s11;s12;s13;s14s15;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6306927 0.3299393 0.2359943</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= 11935 NPrTT= 59088 LenC2= 11071 LenP2D= 35972.</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= 222 RedAO= T EigKep= 8.23D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 216 216 216 216 216 MxSgAt= 43 MxSgA2= 43.</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">-699.138622545991</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.190809756866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052187210875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.426414218531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235604461665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.414639830255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.011774388276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.200172599762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.785532769507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.547507428781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.347334829019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.560184864216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012677435435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.561611942490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001427078274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.561820914631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208972141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.561831965626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011050995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.562077425489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000245459864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.562077623416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.562077640360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.562077877429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.562077910944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.562077912084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.562077912397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.562077912398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-699.562077912</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.957249077868e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.177806918323e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.505915305941e+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=312082525.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169972 IEndB=      169972 NGot=  4160749568 MDV=  3854211716</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3854211716 LenY=  3854161991</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=  24753 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 4160748912 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=311924952.</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= 24753 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 3.58D+02 1.45D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.95D+02 3.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 2.14D-01 3.83D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 5.80D-05 6.17D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 3.50D-09 5.67D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 2.65D-13 4.03D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 2.66D-16 1.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 575 with 132 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 171.23 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">190.493 -3.780 193.753 -4.663 -2.216 129.456</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">264.474 -1.174 378.279 -12.130 -11.219 233.441</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">PT2719.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T22:21:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.73629 -9.96912 -9.92400 -9.91744 -9.90620 -9.90594 -9.90261 -9.89723 -9.89456 -9.89249 -9.89111 -9.88980 -9.88870 -9.88462 -9.88385 -9.88372 -9.88254 -0.92919 -0.78356 -0.73465 -0.72212 -0.70644 -0.67988 -0.66214 -0.64640 -0.60458 -0.60141 -0.56341 -0.55595 -0.53384 -0.51029 -0.48633 -0.48036 -0.45153 -0.43072 -0.42679 -0.41312 -0.41256 -0.39559 -0.38317 -0.38180 -0.37613 -0.36840 -0.36343 -0.35880 -0.34547 -0.33683 -0.33321 -0.33168 -0.32570 -0.32315 -0.31368 -0.30559 -0.30374 -0.29560 -0.29304 -0.28670 -0.28147 -0.27928 -0.27616 -0.26251 -0.26118 -0.25860 -0.21583 -0.18471</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.07444 0.01974 0.06204 0.07311 0.07890 0.08706 0.09209 0.09895 0.10026 0.11151 0.11411 0.11858 0.13047 0.13234 0.13491 0.14058 0.14378 0.14742 0.15006 0.15371 0.15759 0.16234 0.16394 0.17248 0.18035 0.18154 0.18806 0.19196 0.19412 0.19898 0.20388 0.20779 0.21289 0.22361 0.22654 0.22792 0.23095 0.23421 0.24030 0.24912 0.25091 0.25736 0.25995 0.27067 0.27413 0.28213 0.28541 0.30526 0.30765 0.31881 0.32132 0.32376 0.32941 0.33884 0.34273 0.35378 0.36129 0.36219 0.37605 0.37935 0.38730 0.39335 0.40668 0.40814 0.41870 0.43134 0.43460 0.43629 0.44641 0.44769 0.45537 0.46814 0.46968 0.47553 0.49282 0.49853 0.50741 0.51102 0.51927 0.53147 0.54171 0.56449 0.57659 0.58159 0.58403 0.59884 0.61105 0.62964 0.66106 0.67840 0.70994 0.71175 0.73987 0.75438 0.79608 0.82920 0.85017 0.86074 0.89139 0.89759 0.91268 0.92312 0.93735 0.94699 0.95996 0.97335 0.99813 1.01276 1.02300 1.02482 1.04642 1.05467 1.06304 1.07189 1.07905 1.10675 1.11234 1.12106 1.13013 1.13404 1.14259 1.15648 1.15826 1.17546 1.19568 1.22596 1.25841 1.27101 1.29292 1.31831 1.32482 1.32839 1.35959 1.37211 1.40723 1.43153 1.48001 1.48814 1.50870 1.72496 22.37835 22.49635 22.54844 22.56579 22.56936 22.58624 22.63704 22.64054 22.66809 22.67670 22.67864 22.68600 22.68863 22.69510 22.69983 22.78623 41.57441</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.214557 -0.183581 0.317293 0.147226 -0.589380 -0.564944 -0.514825 -0.396704 -0.001032 -0.383631 -0.375129 -0.404583 -0.377058 -0.388918 -0.394256 -0.394193 -0.738125 0.235560 0.216245 0.213885 0.244559 0.249519 0.192596 0.230908 0.204684 0.197865 0.248209 0.181647 0.212257 0.198111 0.195532 0.201984 0.195275 0.184838 0.190016 0.205250 0.190309 0.194988 0.202903 0.196830 0.218095 0.226376 0.227955</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 C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.214557 0.051979 0.317293 0.147226 -0.159249 -0.070867 -0.091321 0.005846 -0.001032 0.046224 0.035239 -0.007066 0.003055 0.006348 -0.008960 0.005541 -0.065699</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.23440048e-01 -1.67740588e+00 1.43221097e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.90493070e+02 -3.77997361e+00 1.93753176e+02 -4.66282241e+00 -2.21569595e+00 1.29456138e+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">-14.7775 -11.6741 -0.0003 0.0004 0.0008 6.9300 31.3795 41.3260 60.0615</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">31.1322 41.2566 59.9914 70.3057 113.9161 141.0478 149.9789 166.4813 185.0272 206.8901 242.5373 252.7452 259.0192 270.8283 278.5475 312.1474 327.2416 345.0155 364.0609 391.0718 436.7385 456.6281 498.4130 525.4312 529.9022 568.7410 609.6316 651.0154 692.7872 711.7025 731.2391 758.8360 793.3827 806.2387 815.9011 829.9469 864.4953 884.2645 889.3315 908.1302 927.3181 962.5832 967.7253 975.6339 1007.8219 1026.1130 1032.1034 1055.0719 1060.2079 1065.1630 1083.5601 1086.3570 1098.7749 1107.4781 1114.0071 1134.2936 1145.6857 1157.1515 1175.9830 1181.2212 1207.5569 1218.9187 1237.5728 1241.0677 1260.2203 1272.9209 1281.3296 1282.6967 1288.9845 1295.1639 1297.9460 1301.3443 1313.0125 1324.5117 1326.8777 1337.1485 1342.7007 1345.0993 1352.0083 1356.3122 1358.8875 1387.3537 1435.5278 1455.6665 1461.1160 1462.0687 1463.9333 1466.3371 1469.5064 1473.2401 1474.8962 1476.9458 1484.3794 1490.6220 1496.0840 1606.0352 1638.5297 2956.7705 2960.2630 2963.5371 2966.4128 2969.9073 2976.1458 2977.1237 2978.8347 2982.6327 2985.1303 2986.8935 2992.4837 3004.1200 3008.4976 3010.5808 3018.7067 3025.0862 3029.4765 3035.4720 3040.0752 3043.9492 3045.6482 3061.0240 3064.0950 3075.5846 3076.4397</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">3.1309 2.7598 3.2784 4.5587 2.8269 3.0507 3.7839 2.4392 2.9594 1.4004 2.1982 1.8328 1.8404 2.1245 2.0759 2.5479 2.6424 2.1406 2.3107 2.1338 3.1027 3.0959 2.3728 3.8878 3.0957 2.7581 4.2729 2.8688 1.2883 3.3457 1.2661 1.5538 2.0830 1.9883 2.0037 1.7862 2.4849 2.2671 1.8811 1.8756 1.9239 1.8518 1.6834 1.8973 1.6897 2.1681 1.9006 1.8002 2.6199 2.7746 2.2414 2.4475 1.9189 1.9998 2.2188 1.3724 1.4281 1.4674 1.3520 1.3994 1.4264 1.5348 1.3430 1.4045 1.2203 1.3399 1.2597 1.3112 1.5295 1.4445 1.2837 1.3012 1.2535 1.2147 1.6475 1.4132 1.3806 1.4747 2.2350 1.4619 1.4422 1.2174 1.0879 1.1040 1.0762 1.0875 1.0827 1.0872 1.0678 1.0824 1.0713 1.0903 1.0722 1.0779 1.0882 10.5685 9.5805 1.0597 1.0819 1.0601 1.0612 1.0612 1.0560 1.0420 1.0624 1.0628 1.0614 1.0616 1.0639 1.0973 1.0618 1.0978 1.0982 1.1007 1.0963 1.0978 1.1026 1.0980 1.1000 1.1009 1.1011 1.0993 1.1004</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0018 0.0028 0.0070 0.0133 0.0216 0.0358 0.0501 0.0398 0.0597 0.0353 0.0762 0.0690 0.0727 0.0918 0.0949 0.1463 0.1667 0.1501 0.1804 0.1923 0.3487 0.3803 0.3473 0.6324 0.5122 0.5256 0.9356 0.7164 0.3643 0.9985 0.3989 0.5271 0.7725 0.7615 0.7859 0.7249 1.0942 1.0444 0.8766 0.9114 0.9748 1.0109 0.9288 1.0640 1.0112 1.3450 1.1929 1.1807 1.7350 1.8547 1.5505 1.7018 1.3650 1.4452 1.6224 1.0404 1.1044 1.1577 1.1017 1.1504 1.2255 1.3436 1.2119 1.2745 1.1419 1.2791 1.2185 1.2711 1.4973 1.4276 1.2742 1.2983 1.2732 1.2556 1.7090 1.4888 1.4665 1.5720 2.4071 1.5845 1.5690 1.3806 1.3209 1.3783 1.3537 1.3697 1.3671 1.3773 1.3586 1.3841 1.3730 1.4013 1.3919 1.4111 1.4351 16.0611 15.1546 5.4583 5.5862 5.4856 5.5017 5.5149 5.5108 5.4413 5.5543 5.5705 5.5728 5.5805 5.6135 5.8346 5.6621 5.8625 5.8961 5.9347 5.9279 5.9596 6.0041 5.9941 6.0116 6.0775 6.0911 6.1267 6.1359</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.1519 0.1815 0.6112 5.2106 0.2037 0.1353 1.2595 0.2352 0.6736 0.2419 0.6031 0.3718 0.3910 1.9391 0.4683 0.7185 3.4467 1.0769 0.3117 0.1946 1.6581 0.1020 1.0784 1.3101 9.0985 3.1689 1.4446 5.5407 12.6065 4.3146 22.0850 2.3998 0.1128 1.6587 0.3490 4.1848 0.0728 0.3268 1.7181 3.5772 2.6583 1.4438 2.1920 1.3776 3.8195 11.5939 2.9332 0.8820 16.6273 10.0894 3.4525 5.7311 2.5401 3.4613 3.1190 2.4656 5.6323 11.4832 1.9911 1.6643 1.3987 20.4226 4.2988 5.3043 0.4391 16.8314 1.5263 4.2641 5.7822 2.7825 1.1786 0.3734 2.2251 3.5728 29.2332 6.7116 0.8103 2.1141 21.0674 0.2197 0.9199 12.0144 18.8645 3.8439 3.8129 6.9442 14.8333 3.3892 9.8318 4.3140 9.6922 2.2392 4.4898 5.3678 37.6477 285.1824 9.3622 34.6804 16.2089 41.1359 9.2714 53.4034 18.8838 42.6877 28.7758 25.8455 33.4376 25.1890 16.4819 17.1984 11.1031 33.0903 4.4878 6.4507 107.4238 17.5209 91.6004 118.7904 85.8132 34.2802 9.3124 30.2695 37.2063</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="43">15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">234.19837</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">2861.52248 5469.91813 7647.39165</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99947 -0.03266 0.0015 0.03266 0.99946 0.00253 -0.00158 -0.00248 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.03027 0.01583 0.01133</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.63069 0.32994 0.23599</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">1009383.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="123">44.79 59.36 86.31 101.15 163.90 202.94 215.79 239.53 266.21 297.67 348.96 363.64 372.67 389.66 400.77 449.11 470.83 496.40 523.80 562.66 628.37 656.99 717.10 755.98 762.41 818.29 877.12 936.66 996.77 1023.98 1052.09 1091.79 1141.50 1160.00 1173.90 1194.11 1243.81 1272.26 1279.55 1306.60 1334.20 1384.94 1392.34 1403.72 1450.03 1476.35 1484.96 1518.01 1525.40 1532.53 1559.00 1563.02 1580.89 1593.41 1602.81 1631.99 1648.38 1664.88 1691.98 1699.51 1737.40 1753.75 1780.59 1785.62 1813.17 1831.45 1843.55 1845.51 1854.56 1863.45 1867.45 1872.34 1889.13 1905.67 1909.08 1923.86 1931.84 1935.30 1945.24 1951.43 1955.13 1996.09 2065.40 2094.38 2102.22 2103.59 2106.27 2109.73 2114.29 2119.66 2122.04 2124.99 2135.69 2144.67 2152.53 2310.72 2357.48 4254.13 4259.15 4263.86 4268.00 4273.03 4282.00 4283.41 4285.87 4291.34 4294.93 4297.47 4305.51 4322.25 4328.55 4331.55 4343.24 4352.42 4358.74 4367.36 4373.98 4379.56 4382.00 4404.13 4408.54 4425.07 4426.30</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.384454</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.402058</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.403003</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.339235</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-699.177624</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-699.160019</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-699.159075</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-699.222843</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">252.296</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">69.711</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">134.211</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.255</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.148</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">250.518</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">63.750</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">58.808</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.756</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.198</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.457</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.145</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.938</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.201</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.912</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.790</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.903</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.673</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.624</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.884</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.475</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.860</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.277</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.830</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.071</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.775</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.784</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.758</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.711</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.668</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.727</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.591</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.679</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.713</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.543</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.700</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.351</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.274</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.723</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.585</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.189</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.738</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.546</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.105</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.759</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.489</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.996</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.797</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.390</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.837</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.815</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.346</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.776</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.854</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.254</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.662</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.880</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.194</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.597</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.885</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.184</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.587</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.925</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.099</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.507</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.011</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.433</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.629813e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.799211</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">47.891954</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.114153e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.057488</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">13.947882</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.140874e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.148831</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.763377</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.391645e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.592892</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.180695</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H26O/c1-13-12-16(17)15-11-9-7-5-3-2-4-6-8-10-14(13)15/h13H,2-12H2,1H3">
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         </module>
      </module>
   </module>
</module>
