<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000179519</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.14331"
                        y3="-1.68385"
                        z3="-2.09276"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.72442"
                        y3="1.3818"
                        z3="-0.17552"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.4852"
                        y3="-0.16228"
                        z3="0.69391"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.31124"
                        y3="1.04248"
                        z3="1.30868"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.6121"
                        y3="-0.17326"
                        z3="-0.43391"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.87013"
                        y3="0.27498"
                        z3="0.19047"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.4334"
                        y3="2.12984"
                        z3="-0.86927"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7078"
                        y3="1.27411"
                        z3="-0.98039"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.49797"
                        y3="0.50407"
                        z3="2.12773"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.82313"
                        y3="-0.88318"
                        z3="0.11513"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.04424"
                        y3="2.07339"
                        z3="-0.43899"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.72994"
                        y3="-0.94989"
                        z3="-0.22425"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.24164"
                        y3="-0.55932"
                        z3="1.35326"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.48333"
                        y3="-1.94594"
                        z3="-0.71273"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.97465"
                        y3="-1.87691"
                        z3="0.9761"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.07858"
                        y3="-0.51628"
                        z3="-0.81607"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.53476"
                        y3="-1.06659"
                        z3="1.31545"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.26063"
                        y3="1.80278"
                        z3="1.84493"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.32413"
                        y3="-0.49457"
                        z3="-1.44013"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.38946"
                        y3="0.79731"
                        z3="1.02985"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.12193"
                        y3="2.44685"
                        z3="-1.88165"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.64571"
                        y3="3.06003"
                        z3="-0.31134"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.59361"
                        y3="1.93102"
                        z3="-1.03579"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.67929"
                        y3="0.7183"
                        z3="-1.93819"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.13516"
                        y3="0.08709"
                        z3="3.0869"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.18629"
                        y3="1.33147"
                        z3="2.38777"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.02754"
                        y3="3.11352"
                        z3="-0.09785"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.88232"
                        y3="1.57714"
                        z3="0.0646"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.28065"
                        y3="2.06863"
                        z3="-1.51051"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.16757"
                        y3="-1.5226"
                        z3="-1.00299"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.09232"
                        y3="-1.00924"
                        z3="1.84676"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.09603"
                        y3="-2.94967"
                        z3="-0.44672"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.58433"
                        y3="-1.93056"
                        z3="-0.6114"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.55202"
                        y3="-1.37802"
                        z3="1.7612"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.5295"
                        y3="-2.77207"
                        z3="0.67775"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.02929"
                        y3="-2.20945"
                        z3="1.42291"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.62411"
                        y3="0.1455"
                        z3="-0.13536"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.71947"
                        y3="-1.38282"
                        z3="-1.01225"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.9551"
                        y3="0.01375"
                        z3="-1.76566"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.62217"
                        y3="-2.30775"
                        z3="-2.66978"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</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/C15H24O/c1-9(2)11-6-7-15(3)12-5-4-10(8-16)14(15)13(11)12/h4,9,11-14,16H,5-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,13,9,8,7,14,12,10,6,4,3,5,2,1/E:(1,2)/CRV:4.3,10.3/rA:40OCCCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s2;s6s7;s4;s5;s2;s6;s9s10;s1s10;s12;s12;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30840.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=000179519.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000179519</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">14 40 4 5 7 11 4 5 6 17 9 18 10 19 8 12 20 8 21 22 23 24 13 25 26 13 14 27 28 29 15 16 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4453 0.9754 1.5776 1.5804 1.5432 1.5132 1.5696 1.5736 1.5371 1.0984 1.5392 1.0921 1.5073 1.0948 1.5477 1.5529 1.1167 1.5391 1.1056 1.1053 1.1042 1.1078 1.5112 1.107 1.1073 1.3465 1.5002 1.0948 1.0965 1.0973 1.5363 1.5353 1.1183 1.0815 1.1083 1.1058 1.0948 1.0946 1.0972 1.0949 1.0955 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">14 4 4 4 5 5 7 4 4 4 5 5 6 2 2 2 3 3 9 2 2 2 3 3 10 3 3 3 8 8 12 2 2 2 8 8 21 6 6 6 7 7 23 4 4 4 13 13 25 5 5 13 2 2 2 27 27 28 6 6 6 15 15 16 9 9 10 1 1 1 10 10 32 12 12 12 34 34 35 12 12 12 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">40 5 7 11 7 11 11 5 6 17 6 17 17 3 9 18 9 18 18 3 10 19 10 19 19 8 12 20 12 20 20 8 21 22 21 22 22 7 23 24 23 24 24 13 25 26 25 26 26 13 14 14 27 28 29 28 29 29 15 16 30 16 30 30 10 31 31 10 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">109.4729 85.6165 109.3116 119.3784 110.496 118.898 110.7684 86.1146 111.5374 115.6693 113.2988 115.548 112.2647 85.9575 111.9589 116.7038 109.3383 117.45 112.7047 85.7282 110.2905 117.2421 107.6058 118.5118 114.0712 109.6891 111.2196 107.8109 111.4209 108.3882 108.1897 112.5944 109.8318 108.9742 109.0611 110.2019 105.9633 113.026 109.7466 109.4443 109.7009 108.6683 106.0076 110.6628 109.885 110.0526 109.8934 109.8934 106.3626 118.1239 119.0913 122.7536 111.5106 112.3244 110.8531 107.3703 108.1617 106.3706 110.8235 111.5022 108.1475 109.3715 108.3706 108.5382 119.1796 116.4855 124.3343 107.1531 108.1326 108.6164 110.814 112.1945 109.7895 111.6749 111.1775 111.3348 107.5048 107.485 107.4497 111.6358 111.071 111.8458 107.3341 107.6323 107.0786</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="142">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="142">40 40 40 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 7 7 7 5 5 5 6 6 6 17 17 17 4 4 4 6 6 6 17 17 17 4 4 4 5 5 5 17 17 17 2 2 2 3 3 3 18 18 18 2 2 3 3 19 19 3 3 3 12 12 12 20 20 20 3 3 3 8 8 8 20 20 20 2 2 2 21 21 21 22 22 22 4 4 25 25 26 26 5 5 14 14 5 5 5 13 13 13 6 6 6 16 16 16 30 30 30 6 6 6 15 15 15 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="142">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="142">14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="142">10 32 33 3 9 18 3 9 18 3 9 18 3 10 19 3 10 19 3 10 19 8 21 22 8 21 22 8 21 22 27 28 29 27 28 29 27 28 29 2 9 18 2 9 18 2 9 18 2 10 19 2 10 19 2 10 19 8 12 20 8 12 20 8 12 20 13 25 26 13 25 26 13 25 26 13 14 13 14 13 14 7 23 24 7 23 24 7 23 24 15 16 30 15 16 30 15 16 30 6 23 24 6 23 24 6 23 24 10 31 10 31 10 31 9 31 9 31 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="142">174.8563 -65.6461 53.4478 -30.0691 79.166 -148.8687 80.1276 -170.6373 -38.6721 -150.9357 -41.7006 90.2646 29.9951 -77.2079 149.9905 -78.9969 173.8001 40.9985 151.3059 44.1029 -88.6987 -62.9975 175.2596 59.5914 29.5545 -92.1884 152.1434 163.4641 41.7212 -73.947 -70.3445 50.2351 169.0814 -172.5 -51.9204 66.9259 57.9266 178.5062 -62.6474 30.1913 -81.6778 148.2868 -83.3488 164.7822 34.7468 146.7395 34.8704 -95.165 -30.1416 79.8043 -148.9449 81.6589 -168.3953 -37.1445 -146.8058 -36.86 94.3908 64.5686 -171.7177 -53.2628 -30.632 93.0817 -148.4635 -163.7652 -40.0515 78.4033 -47.0165 -168.5588 74.6376 46.4775 -75.0649 168.1315 179.0415 57.4992 -59.3044 46.1969 -135.7795 -45.7518 132.2717 -179.4018 -1.3783 -30.9269 -153.7295 90.3298 -154.5227 82.6748 -33.2659 86.5444 -36.2581 -152.1989 61.7267 -176.1833 -56.926 -175.5514 -53.4614 65.796 -56.5 65.59 -175.1527 31.4852 154.3132 -90.2093 153.6643 -83.5078 31.9697 -90.4111 32.4169 147.8944 0.7339 -179.535 122.2713 -57.9976 -121.0138 58.7173 -0.7361 179.5553 -178.6824 1.609 23.516 -94.2446 142.6432 -158.5567 83.6827 -39.4294 63.3032 -176.6247 -56.8516 -60.0233 60.0489 179.822 -178.1793 -58.1071 61.666 -54.5156 -174.2722 66.1545 68.4082 -51.3484 -170.9218 -173.5405 66.7029 -52.8705</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="142">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">240</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 51768 LenC2= 9889 LenP2D= 32931.</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= 208 RedAO= T EigKep= 1.09D-03 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 240</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="114">0.00182 0.00256 0.00297 0.00306 0.00374 0.00447 0.00591 0.00765 0.00815 0.01219 0.01533 0.01818 0.02063 0.02580 0.02767 0.03072 0.03112 0.03378 0.03431 0.03531 0.03612 0.03715 0.04083 0.04525 0.04747 0.04783 0.04885 0.04916 0.05127 0.05147 0.05323 0.05378 0.05514 0.05545 0.05553 0.05572 0.05636 0.05754 0.06580 0.07313 0.07391 0.07653 0.07891 0.08268 0.08320 0.08499 0.08948 0.09280 0.09607 0.10086 0.10759 0.11274 0.11536 0.13881 0.14618 0.15133 0.15921 0.15998 0.16000 0.16002 0.16003 0.16010 0.16021 0.16045 0.16049 0.16282 0.16670 0.17347 0.18950 0.19587 0.21117 0.21252 0.22422 0.23269 0.24238 0.25078 0.25994 0.26963 0.27296 0.27868 0.27978 0.28772 0.29241 0.29651 0.30057 0.31074 0.31283 0.31747 0.31921 0.32763 0.32813 0.32879 0.32925 0.33022 0.33067 0.33100 0.33226 0.33519 0.33843 0.33973 0.34017 0.34135 0.34204 0.34245 0.34258 0.34270 0.34278 0.34452 0.34517 0.34665 0.35744 0.40494 0.51301 0.51976</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.30270562D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00034429 0.00000009</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000008 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="269">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142</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">0.000060 0.000008 0.001950 0.000344</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">-7.294518e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">14 40 4 5 7 11 4 5 6 17 9 18 10 19 8 12 20 8 21 22 23 24 13 25 26 13 14 27 28 29 15 16 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4854 0.9912 1.5859 1.5949 1.5549 1.5308 1.5744 1.5868 1.5509 1.1035 1.5479 1.1068 1.5223 1.1022 1.5562 1.5625 1.1143 1.5495 1.1083 1.1101 1.1055 1.1087 1.5224 1.1106 1.1109 1.362 1.5045 1.1079 1.1026 1.1063 1.5496 1.5494 1.1127 1.0985 1.1136 1.1103 1.1078 1.1061 1.1043 1.1079 1.1062 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">14 4 4 4 5 5 7 4 4 4 5 5 6 2 2 2 3 3 9 2 2 2 3 3 10 3 3 3 8 8 12 2 2 2 8 8 21 6 6 6 7 7 23 4 4 4 13 13 25 5 5 13 2 2 2 27 27 28 6 6 6 15 15 16 9 9 10 1 1 1 10 10 32 12 12 12 34 34 35 12 12 12 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">40 5 7 11 7 11 11 5 6 17 6 17 17 3 9 18 9 18 18 3 10 19 10 19 19 8 12 20 12 20 20 8 21 22 21 22 22 7 23 24 23 24 24 13 25 26 25 26 26 13 14 14 27 28 29 28 29 29 15 16 30 16 30 30 10 31 31 10 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">108.8871 84.9876 108.4939 119.9807 110.0906 119.936 110.7446 85.6362 112.4342 115.1036 114.1526 114.8051 112.2618 86.3965 112.3658 116.5254 110.4006 117.0914 111.7687 85.6751 110.517 117.7362 108.2259 119.614 112.2464 108.1938 112.9141 107.4975 112.1968 108.8488 107.0198 112.7394 109.5046 108.2086 109.1888 110.5313 106.4704 112.2381 111.0954 108.0397 110.3398 108.5907 106.3001 110.2781 109.9398 110.5414 110.3209 109.7357 105.9418 117.611 119.1438 123.2275 110.5366 112.3814 110.3013 108.3976 107.875 107.1838 112.017 111.9919 107.3689 108.9726 108.3087 108.0291 119.323 119.1365 121.5268 107.7914 109.4083 110.5869 109.9335 110.4247 108.6865 110.3843 110.7482 112.5941 107.6454 107.7737 107.5025 110.5526 110.5896 112.2507 107.6613 107.9451 107.6698</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="141">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">40 40 40 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 7 7 7 5 5 5 6 6 6 17 17 17 4 4 4 6 6 6 17 17 17 4 4 4 5 5 5 17 17 17 2 2 2 3 3 3 18 18 18 2 2 3 3 19 19 3 3 3 12 12 12 20 20 20 3 3 3 8 8 8 20 20 20 2 2 2 21 21 21 22 22 22 4 4 25 25 26 26 5 5 14 14 5 5 5 13 13 13 6 6 6 16 16 16 30 30 30 6 6 6 15 15 15 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="141">10 32 33 3 9 18 3 9 18 3 9 18 3 10 19 3 10 19 3 10 19 8 21 22 8 21 22 8 21 22 27 28 29 27 28 29 27 28 29 2 9 18 2 9 18 2 9 18 2 10 19 2 10 19 2 10 19 8 12 20 8 12 20 8 12 20 13 25 26 13 25 26 13 25 26 13 14 13 14 13 14 7 23 24 7 23 24 7 23 24 15 16 30 15 16 30 15 16 30 6 23 24 6 23 24 6 23 24 10 31 10 31 10 31 9 31 9 31 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="141">-167.1402 -47.6229 72.0601 -30.7455 79.8502 -149.3371 78.7825 -170.6218 -39.8092 -152.598 -42.0023 88.8104 30.5089 -77.3455 151.8499 -77.368 174.7776 43.9731 152.4028 44.5485 -86.2561 -65.0848 173.1437 57.4758 26.3042 -95.4673 148.8648 161.2744 39.5028 -76.165 -71.6087 49.6395 169.1778 -174.0723 -52.824 66.7143 55.9878 177.2361 -63.2256 30.8866 -81.6557 148.9476 -83.4723 163.9854 34.5887 146.2837 33.7414 -95.6553 -30.723 79.4678 -150.3184 81.935 -167.8741 -37.6603 -146.4108 -36.2199 93.9939 66.6058 -168.5974 -50.7931 -28.8411 95.9557 -146.24 -161.7142 -36.9174 80.8869 -48.1239 -169.9858 73.4019 46.4944 -75.3674 168.0203 178.6939 56.832 -59.7803 46.6536 -134.8276 -45.5502 132.9686 -179.7197 -1.201 -34.9209 -158.9921 84.7748 -160.143 75.7858 -40.4473 81.606 -42.4652 -158.6983 64.7705 -172.4423 -54.0142 -172.6419 -49.8547 68.5734 -53.3136 69.4736 -172.0983 36.5028 160.9933 -82.871 158.4528 -77.0568 39.079 -84.746 39.7445 155.8802 1.4747 -179.8503 123.1109 -58.2142 -120.5283 58.1466 -1.3582 -180.0004 -179.8116 1.5462 60.5754 -58.6079 -178.5232 -120.9937 119.823 -0.0924 61.8609 -179.0236 -58.6268 -62.6218 56.4937 176.8905 -179.9113 -60.7958 59.601 -58.3973 -177.5391 62.1944 66.1002 -53.0416 -173.3081 -176.433 64.4252</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="141">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.143315"
                                 y3="-1.683851"
                                 z3="-2.092761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.724424"
                                 y3="1.381802"
                                 z3="-0.175515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.485203"
                                 y3="-0.162284"
                                 z3="0.693912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.31124"
                                 y3="1.042482"
                                 z3="1.308682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.612102"
                                 y3="-0.173257"
                                 z3="-0.433914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.870128"
                                 y3="0.274983"
                                 z3="0.190467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.433402"
                                 y3="2.12984"
                                 z3="-0.869265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.707801"
                                 y3="1.274111"
                                 z3="-0.980388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.497969"
                                 y3="0.504067"
                                 z3="2.127726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.823127"
                                 y3="-0.883184"
                                 z3="0.115133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.04424"
                                 y3="2.073392"
                                 z3="-0.438992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.729937"
                                 y3="-0.94989"
                                 z3="-0.224246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.241639"
                                 y3="-0.559324"
                                 z3="1.353257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.483331"
                                 y3="-1.945938"
                                 z3="-0.712734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.974648"
                                 y3="-1.876908"
                                 z3="0.976098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.078582"
                                 y3="-0.516277"
                                 z3="-0.816065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.534755"
                                 y3="-1.066592"
                                 z3="1.315446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.260632"
                                 y3="1.80278"
                                 z3="1.844932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.324127"
                                 y3="-0.494574"
                                 z3="-1.440129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.389461"
                                 y3="0.797305"
                                 z3="1.029853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.121928"
                                 y3="2.446851"
                                 z3="-1.881654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.645707"
                                 y3="3.060033"
                                 z3="-0.311339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.593611"
                                 y3="1.931019"
                                 z3="-1.035789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.679288"
                                 y3="0.718297"
                                 z3="-1.938191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.13516"
                                 y3="0.087085"
                                 z3="3.086896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.186294"
                                 y3="1.331467"
                                 z3="2.38777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.027538"
                                 y3="3.113523"
                                 z3="-0.097846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.882321"
                                 y3="1.577135"
                                 z3="0.064599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.280654"
                                 y3="2.068632"
                                 z3="-1.510508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.167567"
                                 y3="-1.5226"
                                 z3="-1.002993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.092324"
                                 y3="-1.009242"
                                 z3="1.846761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.096029"
                                 y3="-2.94967"
                                 z3="-0.446718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.584325"
                                 y3="-1.930556"
                                 z3="-0.611404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.552024"
                                 y3="-1.378016"
                                 z3="1.761201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.529495"
                                 y3="-2.772072"
                                 z3="0.677754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.029295"
                                 y3="-2.209445"
                                 z3="1.42291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.624105"
                                 y3="0.145498"
                                 z3="-0.135357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.719465"
                                 y3="-1.38282"
                                 z3="-1.012251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.955097"
                                 y3="0.013746"
                                 z3="-1.765661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.622172"
                                 y3="-2.307747"
                                 z3="-2.669777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24O/c1-9(2)11-6-7-15(3)12-5-4-10(8-16)14(15)13(11)12/h4,9,11-14,16H,5-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,13,9,8,7,14,12,10,6,4,3,5,2,1/E:(1,2)/CRV:4.3,10.3/rA:40OCCCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s2;s6s7;s4;s5;s2;s6;s9s10;s1s10;s12;s12;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.884239 0.000000 4.121871 2.145531 0.000000 4.728552 1.577561 1.569626 0.000000 2.716299 1.580378 1.573591 2.145968 0.000000 5.015764 2.844414 1.537100 2.568623 2.598507 0.000000 4.762421 1.543182 2.774894 2.545642 2.566489 2.574434 0.000000 4.981767 2.564203 2.522153 3.061049 2.788451 1.547743 1.539062 0.000000 4.797496 2.583352 2.536300 1.539172 2.793837 3.892240 3.918582 4.531038 0.000000 2.370313 2.534124 2.486578 2.723702 1.507326 3.871325 3.890922 4.280367 2.465912 0.000000 4.106293 1.513153 3.560871 2.668413 2.664297 4.353478 2.515359 3.874245 3.057652 3.016171 0.000000 5.270544 4.167946 2.549935 3.945652 3.437491 1.552924 3.895492 2.561775 5.051827 4.566182 5.655008 0.000000 3.626192 2.899492 2.833380 2.508826 2.449167 4.353708 4.396254 4.940188 1.511174 1.346473 3.190974 5.230452 0.000000 1.445259 3.802133 3.737950 4.211265 2.592612 4.969997 5.014359 5.292064 3.878360 1.500226 4.052499 5.330000 2.499886 0.000000 5.970654 5.062464 3.035935 4.408005 4.213708 2.543190 5.090906 3.919395 5.196113 4.974675 6.541910 1.536252 5.393322 5.713708 0.000000 6.457955 5.204025 3.913785 5.120041 4.718709 2.552737 4.504676 2.975415 6.387874 5.985977 6.658642 1.535289 6.682290 6.716644 2.506359 0.000000 4.378235 3.130995 1.098423 2.272432 2.274552 2.201959 3.873037 3.482209 2.694204 2.652168 4.425920 2.683858 2.822608 3.741070 2.593231 4.171917 0.000000 5.782818 2.286868 2.288396 1.092087 3.139988 2.768013 2.739285 3.218108 2.204383 3.814270 3.256067 4.237471 3.476009 5.303195 4.654123 5.199584 2.930665 0.000000 2.269307 2.297884 2.306418 3.149392 1.094825 2.840038 2.790571 2.732826 3.886487 2.194734 3.248925 3.318583 3.388813 2.701430 4.316355 4.446771 2.942461 4.051099 0.000000 6.037625 3.389812 2.158672 2.726104 3.477641 1.116734 3.034545 2.175563 4.050114 4.626732 4.841860 2.177471 4.836540 5.857140 2.738019 2.825958 2.644921 2.491435 3.890157 0.000000 4.715781 2.182098 3.684168 3.512568 3.082161 3.473744 1.105642 2.168546 4.740633 4.342756 2.629264 4.592011 5.008811 5.239308 5.916050 5.056750 4.768245 3.784377 3.007639 4.042225 0.000000 5.784163 2.170752 3.379293 2.758755 3.471494 3.083427 1.105266 2.182931 4.132475 4.671828 2.868026 4.520075 4.920101 5.917072 5.608462 4.982908 4.437091 2.525564 3.853567 3.155854 1.765283 0.000000 6.051689 3.471465 3.437902 3.837213 3.881601 2.183938 2.175721 1.104200 5.365170 5.362083 4.678258 2.996135 5.940454 6.396132 4.323562 2.871006 4.330458 3.709149 3.815781 2.365135 2.662853 2.365128 0.000000 4.517355 3.053702 3.021461 3.822235 2.882392 2.182689 2.165015 1.107758 5.164546 4.364378 4.236572 2.612340 5.276326 5.091885 4.111706 2.922320 3.883547 4.183385 2.394325 3.052847 2.327330 3.032930 1.766638 0.000000 5.566097 3.533882 2.900713 2.180292 3.568959 4.178081 4.720640 5.102378 1.107028 3.200952 4.147738 5.194031 2.155840 4.515300 5.020285 6.540662 2.693997 2.536596 4.635737 4.142317 5.642274 4.853649 5.856651 5.794053 0.000000 5.400847 2.951276 3.498191 2.182606 3.564292 4.732743 4.255406 5.148957 1.107251 3.193971 2.925955 6.016356 2.156008 4.521365 6.238735 7.275121 3.782152 2.550344 4.631944 4.802791 4.979955 4.277074 5.909967 5.833750 1.772610 0.000000 5.196911 2.168639 4.203767 3.035327 3.594346 4.830345 2.760244 4.256181 3.470285 4.007594 1.094775 6.257865 3.954914 5.117028 7.147001 7.139747 5.102558 3.275386 4.209715 5.113360 2.871694 2.682290 4.861386 4.781688 4.483107 3.062550 0.000000 3.979241 2.179984 3.842113 2.905865 2.909688 4.929220 3.488783 4.717313 2.706363 2.679107 1.096474 6.161715 2.575960 3.629805 6.860418 7.322029 4.497813 3.619206 3.619467 5.415860 3.683723 3.845426 5.596599 5.055398 3.795669 2.437607 1.765653 0.000000 3.799870 2.162358 4.181677 3.588789 2.994860 4.831096 2.789451 4.101227 4.036980 3.400773 1.097297 5.989321 3.887007 4.098084 7.026286 6.899557 5.073675 4.217557 3.225364 5.466231 2.460325 3.314283 4.899261 4.205646 5.135641 3.968487 1.775241 1.756284 0.000000 4.449416 4.181373 2.749599 4.250644 3.141837 2.178100 4.045433 2.834341 5.229238 4.193411 5.566738 1.118349 5.091258 4.679136 2.166498 2.167858 2.872138 4.775482 2.730653 3.092517 4.551178 4.878009 3.479953 2.476819 5.497844 6.212816 6.317581 6.020754 5.739442 0.000000 4.107986 3.926021 3.852934 3.497646 3.471578 5.386880 5.446226 6.020604 2.216081 2.150648 3.978163 6.179912 1.081498 2.792720 6.190238 7.665217 3.666236 4.376047 4.327984 5.829315 6.014738 5.932054 7.020263 6.330761 2.563271 2.567586 4.681074 3.147944 4.626378 6.004256 0.000000 2.077015 4.551538 3.966524 4.712131 3.148122 5.151193 5.690166 5.709138 4.348993 2.158823 5.023335 5.228629 2.995808 1.108262 5.374662 6.647078 3.684051 5.778520 3.186534 6.028242 6.008395 6.606964 6.794178 5.470968 4.757266 5.135232 6.073608 4.622950 5.133137 4.530367 3.165108 0.000000 2.081296 4.397812 4.625116 4.820661 3.457414 5.937883 5.717992 6.197793 4.217002 2.174089 4.293389 6.401680 2.746448 1.105754 6.748568 7.795012 4.628823 5.895344 3.657557 6.769126 5.874652 6.548984 7.297860 6.040067 4.873059 4.646540 5.303778 3.640561 4.301331 5.779622 2.670854 1.811281 0.000000 6.883563 5.445684 3.467348 4.581309 4.859004 2.833441 5.380540 4.236891 5.401760 5.643283 6.933342 2.191146 5.865425 6.547396 1.094826 2.768060 3.065876 4.577962 5.104266 2.572634 6.298060 5.695470 4.437502 4.646199 5.086618 6.376690 7.400101 7.280946 7.523536 3.094898 6.655124 6.264623 7.540692 0.000000 6.406306 6.006543 4.009859 5.449783 5.014227 3.503640 6.000650 4.737046 6.173403 5.703946 7.469415 2.184776 6.217600 6.226559 1.094615 2.760725 3.504823 5.742564 4.952053 3.763523 6.737896 6.580880 5.092266 4.738049 5.978106 7.241093 8.131568 7.771933 7.872658 2.498187 6.951448 5.739556 7.278497 1.765717 0.000000 5.481502 4.799478 2.665807 4.008264 3.817176 2.777883 5.160459 4.244333 4.505719 4.279066 6.197020 2.188721 4.579151 4.999420 1.097230 3.475544 1.884492 4.405022 4.083671 3.053647 6.019907 5.717459 4.848412 4.471150 4.249315 5.589294 6.863278 6.348793 6.744075 2.525051 5.277416 4.589307 5.977369 1.767602 1.767033 0.000000 7.278456 5.489702 4.232367 5.219910 5.254389 2.776205 4.694489 3.239240 6.536812 6.533585 6.948078 2.189897 7.060537 7.431226 2.836577 1.094945 4.505194 5.070308 5.157240 2.603114 5.349334 4.934890 2.849872 3.500037 6.599656 7.358956 7.283882 7.644344 7.298300 3.093529 8.050186 7.405215 8.480268 2.658455 3.220487 3.834970 0.000000 6.953839 6.162726 4.725429 6.047877 5.497556 3.509069 5.543425 4.016269 7.216390 6.657788 7.617200 2.183255 7.398023 7.230981 2.691104 1.095498 4.798955 6.180027 5.139054 3.788410 6.046453 6.068420 3.937174 3.809821 7.296592 8.161924 8.159368 8.228493 7.820642 2.555740 8.326918 7.016110 8.331484 3.009149 2.490415 3.721604 1.764594 0.000000 6.338727 5.128163 4.256836 5.358313 4.761074 2.870850 4.205201 2.693606 6.718244 6.142454 6.480296 2.192161 6.961005 6.811929 3.471757 1.094489 4.728540 5.466818 4.321587 3.298497 4.541656 4.727259 2.462172 2.388612 7.033022 7.530210 6.941336 7.248746 6.570559 2.477354 7.985126 6.865681 7.871182 3.812902 3.729906 4.338004 1.767151 1.761330 0.000000 0.975447 4.841029 5.056995 5.691448 3.687209 5.918805 5.680718 5.867913 5.673285 3.228556 4.950231 6.038996 4.403021 1.995044 6.693461 7.179535 5.233417 6.752006 3.175003 6.960250 5.545938 6.712252 6.916751 5.309870 6.409813 6.246011 6.029808 4.757814 4.540180 5.131883 4.722952 2.372948 2.303239 7.656283 7.018872 6.196442 8.059170 7.583041 7.033294 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7349161 0.4012421 0.3627435</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.88368 -9.88228 -9.88024 -9.87802 -9.87791 -9.87735 -9.87412 -9.87391 -9.86609 -9.86565 -9.85701 -0.93377 -0.80172 -0.73238 -0.70673 -0.67253 -0.65699 -0.65156 -0.60557 -0.59706 -0.59593 -0.54159 -0.52055 -0.51273 -0.49150 -0.47846 -0.44830 -0.43600 -0.41031 -0.40473 -0.39886 -0.38819 -0.38201 -0.37703 -0.37151 -0.36001 -0.34892 -0.33524 -0.33000 -0.32909 -0.32422 -0.32210 -0.31857 -0.30952 -0.29229 -0.28370 -0.27404 -0.27363 -0.27163 -0.26572 -0.25897 -0.23080 -0.22411 -0.22395 -0.21594 -0.18304</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.00978 0.04360 0.08689 0.09147 0.09777 0.10612 0.10864 0.11523 0.11814 0.12222 0.12709 0.13161 0.13698 0.14406 0.14954 0.15577 0.15778 0.16439 0.17007 0.17031 0.17411 0.18364 0.18515 0.18919 0.19073 0.19457 0.19844 0.20156 0.20867 0.21362 0.21998 0.22612 0.23147 0.23398 0.24515 0.25457 0.25854 0.26366 0.27510 0.28200 0.28747 0.30032 0.30299 0.30517 0.31382 0.31754 0.32148 0.33176 0.34067 0.35310 0.35587 0.36346 0.37178 0.38076 0.38362 0.39021 0.39696 0.41316 0.42491 0.42949 0.43689 0.44421 0.45278 0.46790 0.46986 0.47728 0.48190 0.48936 0.50506 0.51385 0.53666 0.54244 0.55407 0.56239 0.57635 0.58483 0.59641 0.62660 0.63501 0.63663 0.65202 0.65505 0.69875 0.72747 0.74235 0.74958 0.76911 0.80022 0.81472 0.83726 0.87045 0.89218 0.91470 0.91979 0.94322 0.94463 0.97416 0.99793 1.00969 1.01330 1.02067 1.02707 1.07356 1.08740 1.09510 1.10629 1.11310 1.11841 1.13616 1.14187 1.16077 1.16319 1.16770 1.17633 1.17718 1.18209 1.21431 1.23879 1.24946 1.28474 1.29295 1.30919 1.33105 1.37538 1.39150 1.44663 1.47349 1.50732 1.56535 1.62125 1.68772 22.42669 22.53637 22.57283 22.60356 22.61930 22.63586 22.66114 22.67252 22.68877 22.70155 22.72028 22.73801 22.74832 22.76536 22.78374 41.49611</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="208">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="208">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="208">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  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="208">1.13231 0.85953 0.94288 0.90712 1.26483 1.21986 0.97126 0.48768 0.44621 0.22743 1.17437 0.81394 0.72461 0.47540 0.87586 0.84320 0.84987 -0.03824 -0.09870 -0.05682 1.17434 0.81392 0.72081 0.60638 0.85840 0.88795 0.86431 -0.02818 0.18822 0.14553 1.17434 0.81399 0.72024 0.60894 0.87190 0.87545 0.86500 0.09060 0.18115 0.05345 1.17428 0.81387 0.71722 0.68423 0.85703 0.85831 0.92107 0.05428 0.04518 0.30446 1.17434 0.81400 0.72148 0.58423 0.87348 0.86298 0.87849 0.05322 0.00390 0.04112 1.17428 0.81410 0.72004 0.65831 0.86540 0.88911 0.91114 0.11580 0.18144 0.21550 1.17426 0.81414 0.72140 0.64189 0.88894 0.89143 0.88792 0.13938 0.16647 0.18552 1.17425 0.81416 0.72280 0.66153 0.88823 0.89192 0.90091 0.12393 0.13373 0.17517 1.17438 0.81388 0.75543 0.37117 0.85305 0.82805 0.90758 -0.07539 0.01825 -0.14913 1.17418 0.81422 0.72428 0.71842 0.90220 0.91496 0.92358 0.18471 0.22693 0.25954 1.17434 0.81409 0.72440 0.55306 0.86927 0.86638 0.87335 0.04603 0.07236 0.07838 1.17433 0.81406 0.73800 0.58157 0.87738 0.83855 0.90816 0.22017 0.22209 0.10592 1.17435 0.81415 0.74321 0.66667 0.94089 0.94310 0.72911 0.21615 0.21722 0.06981 1.17423 0.81426 0.72574 0.69012 0.92256 0.90518 0.89221 0.23673 0.21507 0.17351 1.17422 0.81426 0.72555 0.69665 0.88322 0.91931 0.91886 0.16398 0.21138 0.24535 0.52432 0.24194 0.52582 0.23350 0.51801 0.18739 0.51490 0.29576 0.51611 0.27021 0.51679 0.28464 0.51801 0.27106 0.51679 0.26679 0.51228 0.27903 0.51291 0.27732 0.51576 0.27420 0.51424 0.24535 0.51368 0.26243 0.51417 0.26748 0.52310 0.24988 0.51631 0.27643 0.51727 0.27626 0.51525 0.27311 0.51604 0.27024 0.51757 0.26123 0.51551 0.27432 0.51551 0.27308 0.51832 0.24697 0.49788 0.15592</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0031 -1.2918 0.0861</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6378</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.5307 -93.9097 -97.3686</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.1413 -1.7466 4.1669</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7389 1.3600 -2.0989 -7.1413 -1.7466 4.1669</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">55.4482 -14.4467 -6.2875 25.8946 -22.0677 -6.7007 20.9834 -8.1339 -12.5097 11.5021</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2844.6603 -1221.8916 -836.4918 -141.3291 -81.6807 -108.7468 42.8694 -68.9471 27.0458 -633.2322 -588.7843 -325.6899 50.1427 -50.6446 -61.7104</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="2.961283"
                                 y3="-1.31446"
                                 z3="-2.033168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.73205"
                                 y3="1.372932"
                                 z3="-0.201291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.482733"
                                 y3="-0.184168"
                                 z3="0.68174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.335555"
                                 y3="1.014597"
                                 z3="1.29183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.619283"
                                 y3="-0.196791"
                                 z3="-0.45995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.892122"
                                 y3="0.246465"
                                 z3="0.198567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.464368"
                                 y3="2.111041"
                                 z3="-0.865715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.717698"
                                 y3="1.21147"
                                 z3="-1.009815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.538438"
                                 y3="0.485783"
                                 z3="2.10992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.850307"
                                 y3="-0.915388"
                                 z3="0.074477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.046726"
                                 y3="2.102153"
                                 z3="-0.489641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.815043"
                                 y3="-0.966998"
                                 z3="-0.143513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.278462"
                                 y3="-0.58877"
                                 z3="1.325502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.512547"
                                 y3="-1.965316"
                                 z3="-0.775612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.134069"
                                 y3="-1.824842"
                                 z3="1.106904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.145185"
                                 y3="-0.517673"
                                 z3="-0.798884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.51441"
                                 y3="-1.094485"
                                 z3="1.304704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.23463"
                                 y3="1.781973"
                                 z3="1.849596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.348508"
                                 y3="-0.531309"
                                 z3="-1.474607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.378092"
                                 y3="0.800411"
                                 z3="1.034431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.162624"
                                 y3="2.478467"
                                 z3="-1.866874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.698157"
                                 y3="3.009984"
                                 z3="-0.257851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.620918"
                                 y3="1.831643"
                                 z3="-1.15737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.60861"
                                 y3="0.597503"
                                 z3="-1.926561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.186354"
                                 y3="0.08012"
                                 z3="3.082015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.234765"
                                 y3="1.314688"
                                 z3="2.359414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.986824"
                                 y3="3.157401"
                                 z3="-0.157429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.907917"
                                 y3="1.628404"
                                 z3="0.009947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.256899"
                                 y3="2.099503"
                                 z3="-1.575778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.268987"
                                 y3="-1.603974"
                                 z3="-0.874349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.159605"
                                 y3="-1.067296"
                                 z3="1.774248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.785011"
                                 y3="-2.773374"
                                 z3="-1.016325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.375112"
                                 y3="-2.411893"
                                 z3="-0.237821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.680952"
                                 y3="-1.222519"
                                 z3="1.858773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.773352"
                                 y3="-2.686532"
                                 z3="0.838226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.225187"
                                 y3="-2.223751"
                                 z3="1.590897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.6948"
                                 y3="0.17311"
                                 z3="-0.129354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.798317"
                                 y3="-1.389605"
                                 z3="-0.990795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.983647"
                                 y3="-0.001895"
                                 z3="-1.761123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.208458"
                                 y3="-2.016808"
                                 z3="-2.687466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24O/c1-9(2)11-6-7-15(3)12-5-4-10(8-16)14(15)13(11)12/h4,9,11-14,16H,5-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,13,9,8,7,14,12,10,6,4,3,5,2,1/E:(1,2)/CRV:4.3,10.3/rA:40OCCCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s2;s6s7;s4;s5;s2;s6;s9s10;s1s10;s12;s12;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.943011 0.000000 4.528746 2.163331 0.000000 4.834726 1.585882 1.574434 0.000000 3.034661 1.594883 1.586838 2.148650 0.000000 5.565310 2.883591 1.550896 2.597652 2.633871 0.000000 4.983181 1.554890 2.768202 2.548935 2.581673 2.578338 0.000000 5.414835 2.584772 2.516804 3.090659 2.783348 1.556228 1.549461 0.000000 4.736090 2.603649 2.563916 1.547851 2.813359 3.934372 3.937906 4.567470 0.000000 2.415718 2.561826 2.519231 2.738843 1.522305 3.920596 3.924404 4.293002 2.490697 0.000000 3.859034 1.530778 3.605213 2.698986 2.706218 4.408144 2.539114 3.903176 3.103018 3.076095 0.000000 6.087485 4.249762 2.594905 3.989134 3.533828 1.562463 3.939743 2.588506 5.112859 4.670724 5.759886 0.000000 3.503361 2.927586 2.863971 2.519286 2.468676 4.400156 4.428716 4.966272 1.522370 1.362006 3.254153 5.314588 0.000000 1.485404 3.826737 3.777309 4.230070 2.609937 5.024153 5.048448 5.295450 3.909357 1.504515 4.104032 5.457050 2.522768 0.000000 6.875599 5.184979 3.146770 4.487193 4.381008 2.580275 5.148758 3.963054 5.308234 5.170785 6.694093 1.549587 5.556181 5.953811 0.000000 7.256737 5.264877 3.964471 5.176482 4.787275 2.579749 4.523607 2.987829 6.463098 6.071808 6.730444 1.549414 6.766189 6.813340 2.522514 0.000000 4.823922 3.147989 1.103524 2.273947 2.281473 2.218057 3.871515 3.481713 2.712897 2.671595 4.471866 2.721488 2.838365 3.774723 2.726748 4.235601 0.000000 5.905728 2.303893 2.300251 1.106834 3.158905 2.798386 2.744810 3.271268 2.211707 3.843665 3.283158 4.264722 3.494385 5.336748 4.686945 5.253119 2.940952 0.000000 2.784226 2.322623 2.336943 3.169096 1.102157 2.902563 2.830818 2.742721 3.911425 2.191478 3.284696 3.459723 3.401270 2.688500 4.523911 4.544234 2.964181 4.091657 0.000000 6.510897 3.395258 2.164757 2.734230 3.494545 1.114312 2.998441 2.187242 4.073681 4.663136 4.857606 2.168458 4.868063 5.902868 2.732894 2.867229 2.671515 2.494472 3.937397 0.000000 4.916579 2.190164 3.699666 3.516889 3.122150 3.498435 1.108318 2.181304 4.762278 4.397611 2.630515 4.677235 5.055503 5.300434 6.015922 5.096887 4.790475 3.781857 3.077967 4.017679 0.000000 5.936672 2.174541 3.336442 2.729770 3.472736 3.044817 1.110070 2.199902 4.120714 4.691871 2.900390 4.506735 4.931358 5.943930 5.583169 4.961762 4.395681 2.482781 3.888028 3.061762 1.777150 0.000000 6.467300 3.516661 3.466650 3.925160 3.885852 2.209638 2.194046 1.105529 5.457726 5.390313 4.722917 2.982948 6.002248 6.396491 4.331298 2.823329 4.365938 3.839100 3.808106 2.434419 2.639127 2.427887 0.000000 4.954886 3.009408 2.946497 3.783092 2.783048 2.172505 2.173817 1.108729 5.119529 4.272832 4.205971 2.661278 5.205044 4.987651 4.170935 2.991570 3.808041 4.189291 2.304081 3.066064 2.373281 3.071414 1.771870 0.000000 5.591093 3.557787 2.935476 2.191316 3.597745 4.221251 4.736465 5.143592 1.110628 3.236843 4.193516 5.245156 2.173810 4.563319 5.118203 6.621484 2.726010 2.536603 4.673183 4.173332 5.662448 4.825991 5.961170 5.758936 0.000000 5.170593 2.969639 3.527883 2.199270 3.583737 4.779285 4.280299 5.194643 1.110947 3.215896 2.961853 6.080403 2.166573 4.545766 6.344274 7.350929 3.804536 2.564406 4.654610 4.826854 4.996336 4.280903 6.017697 5.801334 1.773549 0.000000 4.946263 2.181905 4.238986 3.068982 3.634872 4.862768 2.757695 4.270444 3.532628 4.081670 1.107927 6.329991 4.039546 5.186595 7.255676 7.177686 5.145148 3.294664 4.245660 5.101806 2.829007 2.690899 4.897837 4.755003 4.539208 3.129148 0.000000 3.582962 2.200974 3.902977 2.938883 2.964791 4.998571 3.517390 4.755004 2.755166 2.755645 1.102578 6.285852 2.653820 3.699763 7.045128 7.416610 4.561014 3.644653 3.663174 5.447663 3.697741 3.870950 5.654376 5.021139 3.846890 2.464051 1.792836 0.000000 3.515752 2.177679 4.221034 3.618254 3.033121 4.878159 2.812404 4.111732 4.087132 3.460957 1.106288 6.097492 3.955339 4.150708 7.187476 6.959875 5.116532 4.247556 3.251672 5.475763 2.466261 3.361289 4.903052 4.161876 5.188353 4.012750 1.789917 1.777718 0.000000 5.364924 4.280327 2.761877 4.281691 3.239443 2.171934 4.130140 2.872106 5.269671 4.282873 5.701644 1.112671 5.152599 4.796184 2.173134 2.169301 2.843658 4.798242 2.891746 3.071874 4.699808 4.912859 3.465172 2.527795 5.516191 6.265748 6.426242 6.166894 5.889940 0.000000 3.820581 3.968688 3.903858 3.541505 3.493230 5.452401 5.495854 6.060681 2.270003 2.150944 4.050814 6.275689 1.098532 2.779732 6.374132 7.764216 3.703997 4.432250 4.329504 5.890819 6.071854 5.969586 7.100188 6.261263 2.630691 2.621373 4.791122 3.231547 4.697464 6.064049 0.000000 2.132139 4.354867 3.837978 4.666607 2.882231 4.910876 5.379582 5.305468 4.522865 2.155511 4.910871 5.018494 3.240393 1.113647 5.441062 6.348440 3.673306 5.748360 2.701929 5.857386 5.665559 6.339451 6.374817 4.869087 5.029633 5.320728 5.996043 4.657232 4.927535 4.221676 3.547888 0.000000 2.144501 4.616493 4.548771 4.829034 3.542684 5.916169 5.965969 6.297733 4.157136 2.159187 4.712179 6.357250 2.640151 1.110256 6.672507 7.775457 4.386722 5.914056 3.771812 6.710952 6.251801 6.781494 7.403077 6.061831 4.692770 4.683314 5.740283 4.074759 4.836654 5.737051 2.429568 1.806975 0.000000 7.699023 5.518589 3.562609 4.632326 4.992055 2.848527 5.374186 4.243520 5.497582 5.820040 7.026720 2.196415 6.016696 6.771349 1.107782 2.788451 3.217199 4.572111 5.275011 2.543468 6.321106 5.593858 4.421391 4.683571 5.184965 6.456297 7.441267 7.413442 7.621683 3.099856 6.842840 6.367738 7.456430 0.000000 7.448677 6.152925 4.136966 5.548624 5.213378 3.542691 6.072026 4.778639 6.316320 5.945233 7.652976 2.199765 6.423589 6.529712 1.106065 2.742688 3.656899 5.789038 5.194604 3.760854 6.857998 6.565707 5.071924 4.807811 6.106361 7.377076 8.265743 7.996504 8.068301 2.523481 7.180804 5.860229 7.234212 1.787006 0.000000 6.392194 4.989320 2.832421 4.139292 4.050377 2.855079 5.284492 4.338432 4.666458 4.541035 6.425832 2.221607 4.798589 5.302196 1.104284 3.508297 2.069759 4.480521 4.345755 3.078732 6.190412 5.756880 4.914854 4.551061 4.378341 5.744767 7.053685 6.609634 6.986233 2.542338 5.510625 4.814705 5.894316 1.787029 1.782553 0.000000 8.028262 5.558368 4.304303 5.294557 5.337190 2.822749 4.711089 3.273613 6.630638 6.638132 7.021338 2.198529 7.164038 7.545619 2.820643 1.107938 4.597714 5.137879 5.266960 2.667402 5.373478 4.902808 2.847549 3.596475 6.701456 7.450908 7.317847 7.742002 7.357259 3.098001 8.176428 7.173314 8.474519 2.632169 3.156395 3.847491 0.000000 7.829661 6.232166 4.782752 6.111236 5.572700 3.540801 5.572547 4.031894 7.299725 6.750102 7.700529 2.197694 7.489150 7.336653 2.712839 1.106199 4.869114 6.241312 5.240281 3.841249 6.100750 6.058457 3.891690 3.872788 7.386756 8.246293 8.210231 8.336421 7.892538 2.541068 8.430769 6.727233 8.271456 3.065364 2.465338 3.739242 1.787421 0.000000 7.073111 5.153739 4.272845 5.386027 4.787275 2.876899 4.201379 2.677918 6.761378 6.183762 6.512226 2.216691 7.006118 6.857608 3.502927 1.103642 4.756958 5.502237 4.373778 3.322141 4.556709 4.703795 2.362924 2.455087 7.084605 7.575016 6.942587 7.299879 6.587462 2.508602 8.041142 6.443077 7.891760 3.832127 3.742742 4.389176 1.788585 1.784049 0.000000 0.991208 4.878935 5.323064 5.768690 3.870157 6.282317 5.817866 6.123994 5.662759 3.268949 4.811018 6.622413 4.359828 2.035222 7.393358 7.738877 5.536050 6.846205 3.443406 7.280026 5.678474 6.814199 7.150762 5.533330 6.463197 6.125190 5.887777 4.544660 4.368677 5.784481 4.561891 2.321919 2.486891 8.292355 7.850140 6.918939 8.590760 8.208564 7.526245 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7585428 0.3689232 0.3423063</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 206 206 206 206 206 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 51768 LenC2= 9850 LenP2D= 32674.</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= 208 RedAO= T EigKep= 1.11D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 207 207 207 207 207 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-659.845898255532</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.949121508506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103223252974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.236100840144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286979331638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.243441574032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007340733888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248754009497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005312435464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.249743437191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000989427695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.249778570053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035132862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.249782599607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004029554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.250178419175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000395819568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.250179264561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000845386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.250179228326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000036235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.250179320620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.250179322800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.250179323660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.250179323733</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">-660.250179323776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-660.250179324</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.573494448826e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.962958868052e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.431655732175e+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=240953194.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150918 IEndB=      150918 NGot=   402653184 MDV=   166264551</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264551 LenY=   166220846</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=  21736 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">3.94667352e-01 -5.08226644e-01 3.38779745e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007752456 0.009814338 -0.015956256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001070088 0.002862435 0.000648233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001155179 0.006328388 0.001880274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002642163 -0.007510614 -0.003067706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007334656 -0.000325532 -0.000699958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001325080 -0.002498650 -0.000408040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000197961 0.002115388 -0.000605156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004639593 0.002156645 -0.003452454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001494757 0.005356136 0.002978919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002530974 -0.004935009 -0.006355769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006668610 -0.000472389 0.000004001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000404074 -0.000005607 0.001082241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003113214 0.007287388 0.009608105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002658157 -0.005832563 0.000019958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003343773 -0.004253359 -0.000797185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000131273 -0.001326612 -0.004962262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001468059 -0.000766065 0.001543115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004537685 0.006069172 0.005108511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002023727 -0.002449910 -0.001756161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000149981 -0.002490942 -0.000744841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001330425 0.000253019 -0.001454752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000826679 0.002132156 0.002730999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001471175 0.000254180 -0.001812484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000469189 -0.001825161 0.000993691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000732701 0.000102252 0.002536036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002000037 0.001457055 0.001815874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001243170 0.008186226 0.001623765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003097377 -0.002105579 0.002631717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000060485 0.001059046 -0.006426753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001222940 0.002738358 0.002601682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009954586 -0.007195908 0.001487860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001470256 -0.003372176 0.005187428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002420277 -0.001294896 0.008004374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004389454 0.005089693 0.004854763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004005185 -0.006048740 -0.002292588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001824921 -0.003295289 0.002354823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002899981 0.004680783 0.006201374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003787515 -0.006092586 -0.001109698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000533503 0.003676861 -0.005384725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004936274 -0.007521931 -0.008610956</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015956256</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004169761</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">-660.259378808918</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.259390079250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011270332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.259389754189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000325061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.259390220403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000466214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.259390221964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.259390225202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.259390225368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.259390225378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-660.259390225</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.567067604945e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.930406488114e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.415668499868e+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=240953194.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150918 IEndB=      150918 NGot=   402653184 MDV=   166264551</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264551 LenY=   166220846</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=  21736 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="208">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-18.752505 -9.941061 -9.896606 -9.894468 -9.893364 -9.890329 -9.888477 -9.888152 -9.887638 -9.887615 -9.886270 -9.879175 -9.878824 -9.874017 -9.873792 -9.860983 -0.914838 -0.798913 -0.730879 -0.705391 -0.672140 -0.655534 -0.651573 -0.604818 -0.595871 -0.594318 -0.543302 -0.521370 -0.513767 -0.490289 -0.478469 -0.445983 -0.435119 -0.410722 -0.401103 -0.396452 -0.385320 -0.381810 -0.375788 -0.371547 -0.362246 -0.348447 -0.334567 -0.330625 -0.329263 -0.323341 -0.319902 -0.316639 -0.309816 -0.293923 -0.287326 -0.281438 -0.276976 -0.272326 -0.267483 -0.260870 -0.234919 -0.228989 -0.226985 -0.212149 -0.191829 -0.021152 0.055480 0.080975 0.087210 0.093976 0.100002 0.104877 0.112678 0.114153 0.118976 0.129349 0.129696 0.133201 0.135638 0.141049 0.148386 0.150523 0.158692 0.161089 0.166244 0.168513 0.173400 0.178129 0.183450 0.185999 0.187303 0.189899 0.194298 0.202577 0.207072 0.210299 0.219800 0.222962 0.229180 0.238887 0.246603 0.248346 0.253883 0.266042 0.275921 0.282868 0.286800 0.294976 0.302537 0.309124 0.310142 0.314909 0.321984 0.336861 0.344421 0.350595 0.354953 0.368946 0.373654 0.376415 0.380475 0.385341 0.409466 0.419809 0.422422 0.429876 0.441783 0.447152 0.447663 0.462085 0.468216 0.473926 0.477635 0.492271 0.502394 0.525119 0.534813 0.543634 0.551871 0.565987 0.574869 0.585404 0.606330 0.624099 0.636395 0.643093 0.659946 0.695152 0.701876 0.731045 0.748397 0.771400 0.793175 0.812773 0.830520 0.858968 0.888349 0.906405 0.916759 0.930771 0.945498 0.959795 0.990978 1.001514 1.009842 1.019874 1.025924 1.061031 1.070622 1.082750 1.090289 1.105023 1.109259 1.121129 1.130521 1.134184 1.148154 1.157183 1.159412 1.165897 1.173194 1.204413 1.218026 1.228438 1.270306 1.281751 1.296629 1.321942 1.338732 1.365327 1.410496 1.459406 1.504940 1.533331 1.603423 1.659419 22.419576 22.526210 22.569987 22.599705 22.612897 22.624651 22.651577 22.663893 22.678874 22.690758 22.712211 22.730732 22.738241 22.750048 22.767081 41.479011</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="208">29.119415 15.959006 15.959121 15.954330 15.959552 15.957198 15.958329 15.955431 15.957167 15.956332 15.956789 15.957311 15.956880 15.956822 15.956888 15.955736 2.543216 1.282140 1.363177 1.433770 1.480094 1.381161 1.459053 1.337843 1.434365 1.564448 1.375256 1.374505 1.379609 1.304615 1.196378 1.585263 1.027075 1.180547 1.065441 1.066755 1.050132 1.235007 1.019361 1.033077 1.122891 1.086707 1.172118 1.129414 1.038092 1.231208 1.133865 1.269199 1.215029 1.242469 1.228001 1.637442 1.308894 1.511097 1.315571 1.267820 1.478520 1.452538 1.404474 2.151807 1.307632 1.482886 1.390720 1.119444 1.052516 1.260834 1.132026 1.205300 1.265060 1.229807 1.081586 1.226860 1.126760 1.196658 1.137180 1.196671 1.182161 1.194018 1.181075 1.126632 1.185999 1.209102 1.366643 1.278652 1.080107 1.319926 1.225635 1.154322 1.268147 1.202267 1.279602 1.286000 1.353756 1.198719 1.223154 1.407409 1.383457 1.315951 1.296607 1.564438 1.406909 1.475506 1.611128 1.486483 1.628428 1.781963 1.570743 1.473139 1.584116 1.649021 1.793840 1.386878 1.533096 1.528334 1.732946 1.726709 1.904698 1.965994 2.197278 1.927033 2.293284 2.107925 1.964985 2.445278 2.132459 2.030216 1.695064 1.984579 2.052822 2.125911 2.246904 2.327595 2.129398 2.384396 2.222311 2.145191 2.206828 2.040284 1.948502 1.895039 2.401559 2.096377 2.298958 1.924436 2.475251 1.887113 1.956725 2.089263 2.272550 2.535694 2.504153 3.027783 3.060137 3.040534 3.044138 3.007751 3.046257 2.804109 2.894406 2.994744 2.984357 2.934715 2.800086 2.735279 2.665412 2.824874 2.651062 2.644360 2.839090 3.006770 2.865870 2.726855 2.714417 2.812383 2.783096 2.627946 2.671536 2.689125 2.927919 2.754990 2.711277 2.718336 2.805616 2.797585 2.852269 2.922329 3.129285 3.088863 3.084509 3.226127 3.066138 4.509822 57.413915 57.413575 57.415599 57.399939 57.407338 57.410365 57.399288 57.395874 57.391930 57.388914 57.391736 57.390459 57.404088 57.378636 57.383645 105.853111</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.567067604945D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3646.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Oct  7 17:12:03 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.459102 0.436504 -0.231669 -0.255057 -0.429920 -0.007256 -0.545112 -0.511373 -0.486620 0.502723 -0.843030 -0.071656 -0.480250 -0.514673 -0.749620 -0.752795 0.233733 0.240688 0.294592 0.189339 0.213685 0.198566 0.210935 0.216424 0.208687 0.209773 0.210040 0.240413 0.223898 0.218344 0.227023 0.207259 0.206475 0.211632 0.213722 0.221197 0.210172 0.211404 0.234710 0.346195</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.89033 -9.88848 -9.88815 -9.88764 -9.88762 -9.88627 -9.87918 -9.87882 -9.87402 -9.87379 -9.86098 -0.91484 -0.79891 -0.73088 -0.70539 -0.67214 -0.65553 -0.65157 -0.60482 -0.59587 -0.59432 -0.54330 -0.52137 -0.51377 -0.49029 -0.47847 -0.44598 -0.43512 -0.41072 -0.40110 -0.39645 -0.38532 -0.38181 -0.37579 -0.37155 -0.36225 -0.34845 -0.33457 -0.33062 -0.32926 -0.32334 -0.31990 -0.31664 -0.30982 -0.29392 -0.28733 -0.28144 -0.27698 -0.27233 -0.26748 -0.26087 -0.23492 -0.22899 -0.22698 -0.21215 -0.19183</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.02115 0.05548 0.08098 0.08721 0.09398 0.10000 0.10488 0.11268 0.11415 0.11898 0.12935 0.12970 0.13320 0.13564 0.14105 0.14839 0.15052 0.15869 0.16109 0.16624 0.16851 0.17340 0.17813 0.18345 0.18600 0.18730 0.18990 0.19430 0.20258 0.20707 0.21030 0.21980 0.22296 0.22918 0.23889 0.24660 0.24835 0.25388 0.26604 0.27592 0.28287 0.28680 0.29498 0.30254 0.30912 0.31014 0.31491 0.32198 0.33686 0.34442 0.35060 0.35495 0.36895 0.37365 0.37641 0.38048 0.38534 0.40947 0.41981 0.42242 0.42988 0.44178 0.44715 0.44766 0.46209 0.46822 0.47393 0.47763 0.49227 0.50239 0.52512 0.53481 0.54363 0.55187 0.56599 0.57487 0.58540 0.60633 0.62410 0.63640 0.64309 0.65995 0.69515 0.70188 0.73104 0.74840 0.77140 0.79318 0.81277 0.83052 0.85897 0.88835 0.90641 0.91676 0.93077 0.94550 0.95979 0.99098 1.00151 1.00984 1.01987 1.02592 1.06103 1.07062 1.08275 1.09029 1.10502 1.10926 1.12113 1.13052 1.13418 1.14815 1.15718 1.15941 1.16590 1.17319 1.20441 1.21803 1.22844 1.27031 1.28175 1.29663 1.32194 1.33873 1.36533 1.41050 1.45941 1.50494 1.53333 1.60342 1.65942 22.41958 22.52621 22.56999 22.59970 22.61290 22.62465 22.65158 22.66389 22.67887 22.69076 22.71221 22.73073 22.73824 22.75005 22.76708 41.47901</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="208">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="208">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="208">-18.75251 -9.94106 -9.89661 -9.89447 -9.89336 -9.89033 -9.88848 -9.88815 -9.88764 -9.88762 -9.88627 -9.87918 -9.87882 -9.87402 -9.87379 -9.86098 -0.91484 -0.79891 -0.73088 -0.70539 -0.67214 -0.65553 -0.65157 -0.60482 -0.59587 -0.59432 -0.54330 -0.52137 -0.51377 -0.49029 -0.47847 -0.44598 -0.43512 -0.41072 -0.40110 -0.39645 -0.38532 -0.38181 -0.37579 -0.37155 -0.36225 -0.34845 -0.33457 -0.33062 -0.32926 -0.32334 -0.31990 -0.31664 -0.30982 -0.29392 -0.28733 -0.28144 -0.27698 -0.27233 -0.26748 -0.26087 -0.23492 -0.22899 -0.22698 -0.21215 -0.19183 -0.02115 0.05548 0.08098 0.08721 0.09398 0.10000 0.10488 0.11268 0.11415 0.11898 0.12935 0.12970 0.13320 0.13564 0.14105 0.14839 0.15052 0.15869 0.16109 0.16624 0.16851 0.17340 0.17813 0.18345 0.18600 0.18730 0.18990 0.19430 0.20258 0.20707 0.21030 0.21980 0.22296 0.22918 0.23889 0.24660 0.24835 0.25388 0.26604 0.27592 0.28287 0.28680 0.29498 0.30254 0.30912 0.31014 0.31491 0.32198 0.33686 0.34442 0.35060 0.35495 0.36895 0.37365 0.37641 0.38048 0.38534 0.40947 0.41981 0.42242 0.42988 0.44178 0.44715 0.44766 0.46209 0.46822 0.47393 0.47763 0.49227 0.50239 0.52512 0.53481 0.54363 0.55187 0.56599 0.57487 0.58540 0.60633 0.62410 0.63640 0.64309 0.65995 0.69515 0.70188 0.73104 0.74840 0.77140 0.79318 0.81277 0.83052 0.85897 0.88835 0.90641 0.91676 0.93077 0.94550 0.95979 0.99098 1.00151 1.00984 1.01987 1.02592 1.06103 1.07062 1.08275 1.09029 1.10502 1.10926 1.12113 1.13052 1.13418 1.14815 1.15718 1.15941 1.16590 1.17319 1.20441 1.21803 1.22844 1.27031 1.28175 1.29663 1.32194 1.33873 1.36533 1.41050 1.45941 1.50494 1.53333 1.60342 1.65942 22.41958 22.52621 22.56999 22.59970 22.61290 22.62465 22.65158 22.66389 22.67887 22.69076 22.71221 22.73073 22.73824 22.75005 22.76708 41.47901</array>
                        <matrix cols="208"
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                                dictRef="g:orbitalcoeff"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.32898264e-01 -6.06133521e-01 7.30432676e-02</array>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H24O1)]</scalar>
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                         size="3"
                         units="nonsi:debye">-0.1328983 -0.6061335 0.0730433</array>
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               </module>
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24O/c1-9(2)11-6-7-15(3)12-5-4-10(8-16)14(15)13(11)12/h4,9,11-14,16H,5-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,13,9,8,7,14,12,10,6,4,3,5,2,1/E:(1,2)/CRV:4.3,10.3/rA:40OCCCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s2;s6s7;s4;s5;s2;s6;s9s10;s1s10;s12;s12;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000179519</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Oct-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24O)]</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="2.96128"
                        y3="-1.31446"
                        z3="-2.03317"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.73205"
                        y3="1.37293"
                        z3="-0.20129"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.48273"
                        y3="-0.18417"
                        z3="0.68174"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.33556"
                        y3="1.0146"
                        z3="1.29183"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.61928"
                        y3="-0.19679"
                        z3="-0.45995"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.89212"
                        y3="0.24647"
                        z3="0.19857"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.46437"
                        y3="2.11104"
                        z3="-0.86572"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7177"
                        y3="1.21147"
                        z3="-1.00981"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.53844"
                        y3="0.48578"
                        z3="2.10992"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.85031"
                        y3="-0.91539"
                        z3="0.07448"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.04673"
                        y3="2.10215"
                        z3="-0.48964"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.81504"
                        y3="-0.9670"
                        z3="-0.14351"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.27846"
                        y3="-0.58877"
                        z3="1.3255"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.51255"
                        y3="-1.96532"
                        z3="-0.77561"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.13407"
                        y3="-1.82484"
                        z3="1.1069"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.14518"
                        y3="-0.51767"
                        z3="-0.79888"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.51441"
                        y3="-1.09449"
                        z3="1.3047"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.23463"
                        y3="1.78197"
                        z3="1.8496"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.34851"
                        y3="-0.53131"
                        z3="-1.47461"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.37809"
                        y3="0.80041"
                        z3="1.03443"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.16262"
                        y3="2.47847"
                        z3="-1.86687"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.69816"
                        y3="3.00998"
                        z3="-0.25785"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.62092"
                        y3="1.83164"
                        z3="-1.15737"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.60861"
                        y3="0.5975"
                        z3="-1.92656"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.18635"
                        y3="0.08012"
                        z3="3.08202"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.23476"
                        y3="1.31469"
                        z3="2.35941"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.98682"
                        y3="3.1574"
                        z3="-0.15743"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.90792"
                        y3="1.6284"
                        z3="0.00995"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.2569"
                        y3="2.0995"
                        z3="-1.57578"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.26899"
                        y3="-1.60397"
                        z3="-0.87435"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.1596"
                        y3="-1.0673"
                        z3="1.77425"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.78501"
                        y3="-2.77337"
                        z3="-1.01632"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.37511"
                        y3="-2.41189"
                        z3="-0.23782"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.68095"
                        y3="-1.22252"
                        z3="1.85877"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.77335"
                        y3="-2.68653"
                        z3="0.83823"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.22519"
                        y3="-2.22375"
                        z3="1.5909"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.6948"
                        y3="0.17311"
                        z3="-0.12935"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.79832"
                        y3="-1.38961"
                        z3="-0.9908"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.98365"
                        y3="-0.0019"
                        z3="-1.76112"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.20846"
                        y3="-2.01681"
                        z3="-2.68747"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</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/C15H24O/c1-9(2)11-6-7-15(3)12-5-4-10(8-16)14(15)13(11)12/h4,9,11-14,16H,5-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,13,9,8,7,14,12,10,6,4,3,5,2,1/E:(1,2)/CRV:4.3,10.3/rA:40OCCCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s2;s6s7;s4;s5;s2;s6;s9s10;s1s10;s12;s12;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4629.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=000179519-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000179519</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000503 0.000100 0.022074 0.005916</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.244304e-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">1197.7718574690</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.961283"
                                 y3="-1.31446"
                                 z3="-2.033168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.73205"
                                 y3="1.372932"
                                 z3="-0.201291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.482733"
                                 y3="-0.184168"
                                 z3="0.68174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.335555"
                                 y3="1.014597"
                                 z3="1.29183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.619283"
                                 y3="-0.196791"
                                 z3="-0.45995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.892122"
                                 y3="0.246465"
                                 z3="0.198567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.464368"
                                 y3="2.111041"
                                 z3="-0.865715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.717698"
                                 y3="1.21147"
                                 z3="-1.009815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.538438"
                                 y3="0.485783"
                                 z3="2.10992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.850307"
                                 y3="-0.915388"
                                 z3="0.074477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.046726"
                                 y3="2.102153"
                                 z3="-0.489641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.815043"
                                 y3="-0.966998"
                                 z3="-0.143513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.278462"
                                 y3="-0.58877"
                                 z3="1.325502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.512547"
                                 y3="-1.965316"
                                 z3="-0.775612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.134069"
                                 y3="-1.824842"
                                 z3="1.106904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.145185"
                                 y3="-0.517673"
                                 z3="-0.798884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.51441"
                                 y3="-1.094485"
                                 z3="1.304704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.23463"
                                 y3="1.781973"
                                 z3="1.849596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.348508"
                                 y3="-0.531309"
                                 z3="-1.474607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.378092"
                                 y3="0.800411"
                                 z3="1.034431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.162624"
                                 y3="2.478467"
                                 z3="-1.866874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.698157"
                                 y3="3.009984"
                                 z3="-0.257851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.620918"
                                 y3="1.831643"
                                 z3="-1.15737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.60861"
                                 y3="0.597503"
                                 z3="-1.926561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.186354"
                                 y3="0.08012"
                                 z3="3.082015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.234765"
                                 y3="1.314688"
                                 z3="2.359414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.986824"
                                 y3="3.157401"
                                 z3="-0.157429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.907917"
                                 y3="1.628404"
                                 z3="0.009947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.256899"
                                 y3="2.099503"
                                 z3="-1.575778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.268987"
                                 y3="-1.603974"
                                 z3="-0.874349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.159605"
                                 y3="-1.067296"
                                 z3="1.774248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.785011"
                                 y3="-2.773374"
                                 z3="-1.016325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.375112"
                                 y3="-2.411893"
                                 z3="-0.237821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.680952"
                                 y3="-1.222519"
                                 z3="1.858773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.773352"
                                 y3="-2.686532"
                                 z3="0.838226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.225187"
                                 y3="-2.223751"
                                 z3="1.590897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.6948"
                                 y3="0.17311"
                                 z3="-0.129354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.798317"
                                 y3="-1.389605"
                                 z3="-0.990795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.983647"
                                 y3="-0.001895"
                                 z3="-1.761123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.208458"
                                 y3="-2.016808"
                                 z3="-2.687466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24O/c1-9(2)11-6-7-15(3)12-5-4-10(8-16)14(15)13(11)12/h4,9,11-14,16H,5-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,13,9,8,7,14,12,10,6,4,3,5,2,1/E:(1,2)/CRV:4.3,10.3/rA:40OCCCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s2;s6s7;s4;s5;s2;s6;s9s10;s1s10;s12;s12;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.943010 0.000000 4.528745 2.163331 0.000000 4.834725 1.585882 1.574434 0.000000 3.034660 1.594883 1.586838 2.148650 0.000000 5.565309 2.883590 1.550896 2.597652 2.633871 0.000000 4.983181 1.554889 2.768201 2.548934 2.581673 2.578337 0.000000 5.414835 2.584772 2.516804 3.090660 2.783349 1.556228 1.549461 0.000000 4.736089 2.603650 2.563916 1.547851 2.813358 3.934372 3.937905 4.567471 0.000000 2.415718 2.561827 2.519231 2.738844 1.522305 3.920596 3.924405 4.293003 2.490697 0.000000 3.859033 1.530778 3.605213 2.698986 2.706219 4.408144 2.539115 3.903176 3.103019 3.076095 0.000000 6.087485 4.249762 2.594906 3.989135 3.533829 1.562464 3.939743 2.588507 5.112859 4.670725 5.759886 0.000000 3.503360 2.927586 2.863971 2.519287 2.468676 4.400156 4.428716 4.966273 1.522370 1.362006 3.254153 5.314589 0.000000 1.485404 3.826737 3.777309 4.230070 2.609937 5.024153 5.048448 5.295450 3.909357 1.504514 4.104031 5.457051 2.522767 0.000000 6.875599 5.184979 3.146769 4.487193 4.381008 2.580275 5.148758 3.963054 5.308234 5.170785 6.694093 1.549586 5.556181 5.953812 0.000000 7.256736 5.264877 3.964471 5.176482 4.787274 2.579750 4.523607 2.987829 6.463098 6.071809 6.730444 1.549413 6.766189 6.813340 2.522513 0.000000 4.823922 3.147988 1.103524 2.273947 2.281473 2.218057 3.871514 3.481713 2.712896 2.671595 4.471866 2.721488 2.838365 3.774723 2.726749 4.235602 0.000000 5.905727 2.303893 2.300251 1.106833 3.158904 2.798385 2.744809 3.271268 2.211707 3.843666 3.283159 4.264722 3.494385 5.336747 4.686945 5.253119 2.940951 0.000000 2.784225 2.322622 2.336943 3.169096 1.102157 2.902562 2.830818 2.742721 3.911425 2.191479 3.284695 3.459724 3.401270 2.688500 4.523911 4.544234 2.964180 4.091656 0.000000 6.510896 3.395257 2.164757 2.734229 3.494545 1.114312 2.998440 2.187243 4.073681 4.663136 4.857607 2.168459 4.868063 5.902868 2.732893 2.867230 2.671514 2.494471 3.937397 0.000000 4.916578 2.190163 3.699666 3.516889 3.122150 3.498434 1.108319 2.181304 4.762278 4.397611 2.630515 4.677235 5.055503 5.300434 6.015921 5.096886 4.790475 3.781856 3.077967 4.017679 0.000000 5.936671 2.174541 3.336442 2.729769 3.472736 3.044816 1.110070 2.199901 4.120714 4.691871 2.900391 4.506736 4.931359 5.943930 5.583168 4.961762 4.395680 2.482781 3.888028 3.061762 1.777150 0.000000 6.467299 3.516660 3.466649 3.925160 3.885851 2.209638 2.194045 1.105529 5.457725 5.390313 4.722916 2.982949 6.002248 6.396491 4.331298 2.823329 4.365937 3.839099 3.808106 2.434419 2.639126 2.427886 0.000000 4.954885 3.009408 2.946497 3.783092 2.783048 2.172504 2.173817 1.108729 5.119528 4.272833 4.205971 2.661279 5.205044 4.987651 4.170934 2.991569 3.808040 4.189290 2.304081 3.066064 2.373281 3.071414 1.771870 0.000000 5.591093 3.557788 2.935476 2.191317 3.597744 4.221251 4.736464 5.143592 1.110628 3.236843 4.193517 5.245156 2.173810 4.563319 5.118203 6.621483 2.726010 2.536603 4.673183 4.173331 5.662448 4.825991 5.961169 5.758936 0.000000 5.170592 2.969639 3.527882 2.199270 3.583736 4.779284 4.280298 5.194644 1.110946 3.215896 2.961853 6.080403 2.166572 4.545765 6.344274 7.350929 3.804536 2.564407 4.654609 4.826853 4.996335 4.280904 6.017696 5.801333 1.773549 0.000000 4.946262 2.181905 4.238986 3.068982 3.634872 4.862767 2.757695 4.270444 3.532629 4.081670 1.107927 6.329991 4.039546 5.186595 7.255676 7.177685 5.145147 3.294664 4.245659 5.101806 2.829007 2.690899 4.897837 4.755003 4.539208 3.129148 0.000000 3.582962 2.200974 3.902977 2.938882 2.964791 4.998571 3.517389 4.755004 2.755166 2.755645 1.102577 6.285852 2.653820 3.699763 7.045127 7.416610 4.561013 3.644653 3.663173 5.447663 3.697741 3.870949 5.654375 5.021139 3.846890 2.464051 1.792835 0.000000 3.515751 2.177679 4.221034 3.618254 3.033121 4.878158 2.812404 4.111732 4.087132 3.460957 1.106288 6.097492 3.955338 4.150708 7.187475 6.959875 5.116531 4.247556 3.251671 5.475762 2.466261 3.361289 4.903051 4.161876 5.188353 4.012750 1.789917 1.777718 0.000000 5.364923 4.280327 2.761877 4.281692 3.239443 2.171935 4.130141 2.872106 5.269671 4.282873 5.701645 1.112671 5.152599 4.796184 2.173134 2.169300 2.843658 4.798242 2.891747 3.071874 4.699808 4.912859 3.465173 2.527795 5.516192 6.265748 6.426243 6.166894 5.889940 0.000000 3.820581 3.968689 3.903859 3.541506 3.493230 5.452402 5.495854 6.060682 2.270003 2.150944 4.050815 6.275690 1.098532 2.779732 6.374132 7.764216 3.703997 4.432250 4.329504 5.890819 6.071854 5.969587 7.100189 6.261263 2.630691 2.621373 4.791123 3.231548 4.697464 6.064050 0.000000 2.132139 4.354866 3.837978 4.666608 2.882231 4.910875 5.379582 5.305468 4.522865 2.155510 4.910871 5.018495 3.240392 1.113647 5.441063 6.348440 3.673307 5.748360 2.701929 5.857386 5.665558 6.339451 6.374817 4.869087 5.029633 5.320728 5.996042 4.657231 4.927534 4.221677 3.547888 0.000000 2.144501 4.616493 4.548771 4.829034 3.542684 5.916169 5.965969 6.297734 4.157137 2.159187 4.712179 6.357251 2.640151 1.110256 6.672507 7.775457 4.386722 5.914056 3.771812 6.710952 6.251801 6.781495 7.403077 6.061831 4.692771 4.683314 5.740282 4.074759 4.836654 5.737051 2.429569 1.806975 0.000000 7.699022 5.518588 3.562609 4.632326 4.992055 2.848528 5.374185 4.243520 5.497582 5.820040 7.026720 2.196415 6.016696 6.771349 1.107782 2.788451 3.217200 4.572110 5.275011 2.543468 6.321106 5.593858 4.421391 4.683571 5.184965 6.456297 7.441267 7.413441 7.621683 3.099856 6.842840 6.367738 7.456431 0.000000 7.448677 6.152925 4.136966 5.548624 5.213378 3.542691 6.072026 4.778639 6.316320 5.945234 7.652976 2.199765 6.423589 6.529713 1.106065 2.742688 3.656900 5.789038 5.194604 3.760853 6.857998 6.565707 5.071924 4.807810 6.106360 7.377076 8.265743 7.996504 8.068301 2.523482 7.180805 5.860230 7.234213 1.787005 0.000000 6.392193 4.989320 2.832421 4.139292 4.050377 2.855080 5.284491 4.338432 4.666458 4.541035 6.425833 2.221607 4.798589 5.302195 1.104284 3.508297 2.069760 4.480521 4.345754 3.078732 6.190412 5.756880 4.914855 4.551061 4.378341 5.744766 7.053685 6.609634 6.986233 2.542337 5.510625 4.814705 5.894316 1.787030 1.782553 0.000000 8.028261 5.558367 4.304304 5.294557 5.337190 2.822750 4.711089 3.273613 6.630639 6.638132 7.021338 2.198530 7.164039 7.545619 2.820643 1.107939 4.597715 5.137879 5.266960 2.667403 5.373478 4.902807 2.847549 3.596475 6.701456 7.450909 7.317847 7.742002 7.357258 3.098002 8.176429 7.173314 8.474520 2.632170 3.156395 3.847492 0.000000 7.829660 6.232165 4.782752 6.111236 5.572701 3.540802 5.572547 4.031894 7.299724 6.750103 7.700529 2.197694 7.489150 7.336653 2.712839 1.106199 4.869114 6.241311 5.240282 3.841250 6.100750 6.058457 3.891690 3.872788 7.386756 8.246293 8.210231 8.336420 7.892538 2.541067 8.430769 6.727234 8.271456 3.065365 2.465338 3.739242 1.787421 0.000000 7.073110 5.153739 4.272845 5.386027 4.787275 2.876898 4.201378 2.677918 6.761378 6.183762 6.512226 2.216692 7.006118 6.857608 3.502927 1.103642 4.756958 5.502236 4.373778 3.322141 4.556709 4.703795 2.362924 2.455086 7.084605 7.575016 6.942587 7.299878 6.587461 2.508602 8.041143 6.443077 7.891760 3.832127 3.742742 4.389176 1.788585 1.784049 0.000000 0.991208 4.878934 5.323064 5.768690 3.870157 6.282317 5.817866 6.123994 5.662759 3.268949 4.811018 6.622414 4.359828 2.035222 7.393358 7.738877 5.536050 6.846205 3.443406 7.280026 5.678474 6.814199 7.150762 5.533330 6.463198 6.125189 5.887777 4.544660 4.368676 5.784482 4.561891 2.321919 2.486891 8.292355 7.850140 6.918939 8.590760 8.208564 7.526245 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H24O</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="3.000333"
                                 y3="-1.448501"
                                 z3="-1.878301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.824954"
                                 y3="1.356869"
                                 z3="-0.162215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.479421"
                                 y3="-0.135042"
                                 z3="0.70543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.367054"
                                 y3="1.040224"
                                 z3="1.322738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.656857"
                                 y3="-0.211263"
                                 z3="-0.399612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.854131"
                                 y3="0.343381"
                                 z3="0.170114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.318839"
                                 y3="2.130856"
                                 z3="-0.876611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.60243"
                                 y3="1.279872"
                                 z3="-1.047046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.520918"
                                 y3="0.477696"
                                 z3="2.18761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.840127"
                                 y3="-0.96936"
                                 z3="0.185685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.176624"
                                 y3="2.027831"
                                 z3="-0.419276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.814204"
                                 y3="-0.837807"
                                 z3="-0.182517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.241258"
                                 y3="-0.638856"
                                 z3="1.444622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.48587"
                                 y3="-2.059316"
                                 z3="-0.62584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.2073"
                                 y3="-1.66073"
                                 z3="1.070275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.103547"
                                 y3="-0.34682"
                                 z3="-0.887646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.567764"
                                 y3="-1.0326"
                                 z3="1.341315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.188942"
                                 y3="1.839223"
                                 z3="1.849568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.405074"
                                 y3="-0.55193"
                                 z3="-1.41711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.34351"
                                 y3="0.930524"
                                 z3="0.980955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.029189"
                                 y3="2.468771"
                                 z3="-1.873136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.535138"
                                 y3="3.04868"
                                 z3="-0.29089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.474605"
                                 y3="1.933111"
                                 z3="-1.233549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.4893"
                                 y3="0.646479"
                                 z3="-1.949982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.121988"
                                 y3="0.103101"
                                 z3="3.154061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.242033"
                                 y3="1.282186"
                                 z3="2.446436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.149072"
                                 y3="3.090145"
                                 z3="-0.105858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.001592"
                                 y3="1.528566"
                                 z3="0.115361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.420884"
                                 y3="1.998237"
                                 z3="-1.497856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.27152"
                                 y3="-1.508515"
                                 z3="-0.885142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.087572"
                                 y3="-1.14456"
                                 z3="1.929172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.734155"
                                 y3="-2.841579"
                                 z3="-0.877231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.312101"
                                 y3="-2.530838"
                                 z3="-0.053409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.752883"
                                 y3="-1.02425"
                                 z3="1.79444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.872169"
                                 y3="-2.500585"
                                 z3="0.794643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.331172"
                                 y3="-2.087402"
                                 z3="1.589693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.645656"
                                 y3="0.376741"
                                 z3="-0.24725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.785098"
                                 y3="-1.195044"
                                 z3="-1.086848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.890755"
                                 y3="0.145584"
                                 z3="-1.852158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.239451"
                                 y3="-2.171244"
                                 z3="-2.513092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24O/c1-9(2)11-6-7-15(3)12-5-4-10(8-16)14(15)13(11)12/h4,9,11-14,16H,5-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,13,9,8,7,14,12,10,6,4,3,5,2,1/E:(1,2)/CRV:4.3,10.3/rA:40OCCCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s2;s6s7;s4;s5;s2;s6;s9s10;s1s10;s12;s12;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7585429 0.3689232 0.3423063</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 51768 LenC2= 9850 LenP2D= 32674.</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= 208 RedAO= T EigKep= 1.11D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 207 207 207 207 207 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-659.875826734774</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.971499819195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095673084422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.243618451042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272118631846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.251478662881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007860211840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.257712021130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006233358248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.258719977488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001007956359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.258763611949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043634461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.258768892859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005280910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.259344781154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000575888295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.259345881986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001100832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.259345855966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000026020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.259345936014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.259345937284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.259345937491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.259345937506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.259345937546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-660.259345938</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.567069644342e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.930406683903e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.415668516062e+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=240953546.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151270 IEndB=      151270 NGot=   402653184 MDV=   166264199</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264199 LenY=   166220494</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=  21736 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652572 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=240813823.</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= 21736 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 1.91D+02 7.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 3.57D+01 1.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 7.83D-02 3.15D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 1.88D-05 2.57D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 1.26D-09 2.42D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 5.76D-14 1.69D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 536 with 123 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 156.02 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">168.093 -0.223 148.291 4.493 1.468 151.679</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">241.580 -3.013 243.281 9.298 14.524 282.791</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">PT3084.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Oct  7 17:25:04 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.75250 -9.94106 -9.89661 -9.89446 -9.89337 -9.89033 -9.88847 -9.88815 -9.88764 -9.88761 -9.88626 -9.87917 -9.87882 -9.87402 -9.87380 -9.86098 -0.91484 -0.79891 -0.73088 -0.70539 -0.67214 -0.65554 -0.65157 -0.60482 -0.59587 -0.59432 -0.54330 -0.52137 -0.51377 -0.49029 -0.47847 -0.44598 -0.43511 -0.41072 -0.40110 -0.39645 -0.38532 -0.38181 -0.37579 -0.37155 -0.36225 -0.34845 -0.33457 -0.33062 -0.32927 -0.32334 -0.31990 -0.31664 -0.30982 -0.29392 -0.28733 -0.28144 -0.27698 -0.27233 -0.26748 -0.26087 -0.23492 -0.22899 -0.22698 -0.21215 -0.19183</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.02115 0.05548 0.08097 0.08721 0.09398 0.10000 0.10488 0.11267 0.11415 0.11898 0.12935 0.12970 0.13320 0.13564 0.14105 0.14838 0.15052 0.15869 0.16109 0.16624 0.16851 0.17340 0.17812 0.18345 0.18600 0.18730 0.18990 0.19430 0.20257 0.20707 0.21029 0.21980 0.22296 0.22918 0.23889 0.24660 0.24835 0.25388 0.26604 0.27592 0.28286 0.28680 0.29497 0.30254 0.30911 0.31014 0.31490 0.32197 0.33685 0.34442 0.35060 0.35495 0.36894 0.37365 0.37641 0.38047 0.38534 0.40944 0.41982 0.42242 0.42987 0.44178 0.44714 0.44766 0.46208 0.46821 0.47392 0.47762 0.49226 0.50239 0.52511 0.53481 0.54364 0.55187 0.56599 0.57487 0.58540 0.60633 0.62411 0.63640 0.64310 0.65995 0.69517 0.70187 0.73106 0.74842 0.77141 0.79321 0.81280 0.83052 0.85897 0.88836 0.90641 0.91676 0.93077 0.94550 0.95979 0.99097 1.00152 1.00984 1.01987 1.02592 1.06103 1.07062 1.08275 1.09028 1.10502 1.10925 1.12113 1.13052 1.13419 1.14815 1.15718 1.15941 1.16589 1.17319 1.20441 1.21803 1.22844 1.27030 1.28174 1.29662 1.32194 1.33872 1.36532 1.41049 1.45940 1.50494 1.53334 1.60342 1.65942 22.41958 22.52621 22.56999 22.59971 22.61290 22.62465 22.65157 22.66389 22.67887 22.69075 22.71221 22.73073 22.73825 22.75005 22.76709 41.47901</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.455983 0.420608 -0.226469 -0.249609 -0.410994 -0.007798 -0.536242 -0.496546 -0.485093 0.571540 -0.816669 -0.071081 -0.471730 -0.552639 -0.733465 -0.737107 0.232684 0.231941 0.242595 0.183148 0.213029 0.198032 0.213023 0.204451 0.210599 0.214605 0.200996 0.239549 0.225388 0.207825 0.216836 0.193723 0.205587 0.206642 0.209747 0.220453 0.205013 0.207496 0.234037 0.341878</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.114104 0.420608 0.006214 -0.017668 -0.168399 0.175350 -0.125182 -0.079071 -0.059889 0.571540 -0.150735 0.136744 -0.254894 -0.153329 -0.096624 -0.090561</array>
                     </list>
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                  </module>
               </property>
               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.59843743e-01 -5.98985988e-01 7.81729129e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.68093466e+02 -2.22823862e-01 1.48291448e+02 4.49303169e+00 1.46849807e+00 1.51679422e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.5022 -0.0007 -0.0007 -0.0006 14.5411 27.1890 49.7341 53.2048 84.5989</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               dictRef="cc:irrep"
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="114">49.6931 53.1975 84.5831 98.6838 136.9254 178.8371 193.7496 199.8955 220.0394 232.4277 243.4287 250.9410 271.0522 291.1964 302.1593 317.4054 356.0336 390.6513 398.9803 417.9052 436.3444 444.7565 496.0999 542.4208 588.4655 600.9621 641.4092 691.0753 794.5010 805.8166 823.0678 844.8992 860.3248 886.8886 896.5596 909.0477 914.3005 920.5883 925.0744 942.1486 954.3065 966.0227 969.8115 985.3210 1011.1633 1026.8167 1038.8919 1055.6002 1066.9247 1096.7566 1111.0433 1121.0491 1132.3155 1147.4144 1162.4766 1171.5495 1179.4444 1185.8212 1195.4135 1203.1136 1212.6188 1223.6405 1232.0603 1241.9081 1262.1005 1270.6258 1282.6404 1295.9286 1311.6950 1320.9405 1327.9600 1334.0756 1337.2727 1354.4638 1360.9416 1377.0024 1386.9916 1393.3670 1393.4937 1455.7608 1462.5208 1463.6699 1467.3167 1470.2569 1474.4349 1481.0528 1483.9885 1485.9516 1492.9148 1677.3038 2919.9738 2921.1430 2947.7967 2949.5617 2958.0288 2967.0933 2970.5082 2971.1192 2975.1092 2984.6239 2988.5332 3000.8642 3014.1670 3031.9820 3043.3340 3050.9608 3054.1817 3054.9349 3062.9749 3074.1987 3079.4231 3087.7395 3106.9293 3550.5770</array>
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                        x3="2.907917"
                        y3="1.628404"
                        z3="0.009947"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.256899"
                        y3="2.099503"
                        z3="-1.575778"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.268987"
                        y3="-1.603974"
                        z3="-0.874349"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.159605"
                        y3="-1.067296"
                        z3="1.774248"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.785011"
                        y3="-2.773374"
                        z3="-1.016325"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.375112"
                        y3="-2.411893"
                        z3="-0.237821"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.680952"
                        y3="-1.222519"
                        z3="1.858773"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.773352"
                        y3="-2.686532"
                        z3="0.838226"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.225187"
                        y3="-2.223751"
                        z3="1.590897"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.6948"
                        y3="0.17311"
                        z3="-0.129354"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.798317"
                        y3="-1.389605"
                        z3="-0.990795"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.983647"
                        y3="-0.001895"
                        z3="-1.761123"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.208458"
                        y3="-2.016808"
                        z3="-2.687466"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24O/c1-9(2)11-6-7-15(3)12-5-4-10(8-16)14(15)13(11)12/h4,9,11-14,16H,5-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,13,9,8,7,14,12,10,6,4,3,5,2,1/E:(1,2)/CRV:4.3,10.3/rA:40OCCCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s2;s6s7;s4;s5;s2;s6;s9s10;s1s10;s12;s12;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
