<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000166346</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="6.8957" y3="1.8105" z3="0.0228"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.3970"
                        y3="0.0336"
                        z3="-0.1303"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.7789"
                        y3="-0.6237"
                        z3="-0.0955"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.7157"
                        y3="-1.0095"
                        z3="-0.0049"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.8935"
                        y3="0.4202"
                        z3="-0.1822"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.1239"
                        y3="-0.4040"
                        z3="-0.0110"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.2746"
                        y3="-0.2383"
                        z3="-0.1809"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.2373"
                        y3="-1.4534"
                        z3="0.0909"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.3889"
                        y3="0.8089"
                        z3="-0.2336"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.6529"
                        y3="-0.9368"
                        z3="0.0881"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.7435"
                        y3="0.1650"
                        z3="-0.1991"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.0400"
                        y3="0.3446"
                        z3="0.0539"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.6721"
                        y3="0.4255"
                        z3="0.7276"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.4831"
                        y3="0.6572"
                        z3="0.0543"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.2750"
                        y3="0.5900"
                        z3="-1.0673"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.3122"
                        y3="0.7571"
                        z3="0.6896"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.8895"
                        y3="-1.2008"
                        z3="0.8306"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.8692"
                        y3="-1.3300"
                        z3="-0.9298"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.5770"
                        y3="-1.5778"
                        z3="0.9233"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.6313"
                        y3="-1.7269"
                        z3="-0.8307"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.7723"
                        y3="1.0141"
                        z3="-1.0964"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.8137"
                        y3="1.1114"
                        z3="0.6657"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2046"
                        y3="0.2999"
                        z3="0.8269"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.2525"
                        y3="0.1773"
                        z3="-0.9328"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.3589"
                        y3="-0.9163"
                        z3="-1.0397"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.3856"
                        y3="-0.8506"
                        z3="0.7230"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.0943"
                        y3="-2.0368"
                        z3="1.0088"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.1369"
                        y3="-2.1553"
                        z3="-0.7464"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.2739"
                        y3="1.5134"
                        z3="0.5992"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.3039"
                        y3="1.3914"
                        z3="-1.1588"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.4117"
                        y3="-1.7170"
                        z3="0.1202"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.9813"
                        y3="-0.5427"
                        z3="-0.9891"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.3476"
                        y3="1.1761"
                        z3="0.0230"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-8.6370"
                        y3="-0.0682"
                        z3="0.6921"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.4894"
                        y3="1.1291"
                        z3="1.5323"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.1709"
                        y3="-0.2042"
                        z3="0.0844"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
               </bondArray>
               <formula concise="C 13 H 22 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.13849999999996</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/C13H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,11-13H,1,3-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,14,1/CRV:1.3,2.3,11.3,12.3,13.3,14.1/rA:36O1CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;/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-8571.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=000166346.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000166346</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="36">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">14 3 4 15 16 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 13 32 14 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2253 1.5307 1.5303 1.0966 1.0968 1.5296 1.0968 1.0968 1.5329 1.0972 1.0971 1.5301 1.0969 1.0968 1.5334 1.0973 1.0973 1.5301 1.0974 1.0974 1.5069 1.097 1.0972 1.5002 1.0969 1.0966 1.339 1.0888 1.3375 1.087 1.4766 1.0825 1.0845 1.0844 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 12 9 9 13 10 10 14 11 11 34 1 1 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">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 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 31 13 32 32 14 33 33 34 35 35 12 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">111.2152 109.7408 109.6387 109.5716 109.4005 107.1855 111.3167 109.6449 109.4847 109.4803 109.6557 107.1658 113.4777 109.2972 109.1527 108.9115 109.0239 106.7594 111.3455 109.6484 109.466 109.4795 109.6472 107.1603 113.3566 108.537 108.6783 109.5643 109.4669 107.0384 111.2715 109.5462 109.3984 109.8736 109.6689 106.9836 116.5747 108.9606 108.7023 107.8385 107.6892 106.6429 111.2864 109.6995 109.6434 110.6632 108.5042 106.9348 126.8472 114.14 119.0127 124.0015 117.4041 118.5863 119.0207 123.4286 117.5505 120.4237 121.5696 118.0067 121.8951 121.7312 116.3737</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 7 7 29 29 30 30 8 8 31 31 9 9 32 32 10 10 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 12 31 12 31 13 32 13 32 13 32 14 33 14 33 34 35 34 35 1 36 1 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">178.4467 57.1552 -60.1492 -60.149 178.5595 61.2552 57.3258 -63.9656 178.73 -179.0638 -57.296 59.1291 59.4331 -178.7991 -62.3741 -57.8035 63.9643 -179.6106 178.6528 57.3412 -59.9476 -59.9596 178.7287 61.4399 57.3485 -63.9632 178.748 -179.0247 59.0026 -57.0748 58.9927 -62.9801 -179.0575 -57.1458 -179.1186 64.804 178.6291 -59.6809 57.2958 -59.9608 61.7292 178.7059 57.3352 179.0252 -63.9981 179.8686 -57.8537 57.9967 -58.7334 63.5443 179.3947 58.3597 -179.3626 -63.5122 -178.6363 -55.8334 61.3158 59.8644 -177.3327 -60.1835 -57.4611 65.3418 -177.5091 2.5655 -177.5845 -120.2966 59.5535 124.9675 -55.1824 122.2368 -58.8146 -0.0106 178.9381 -117.0433 61.9053 -179.866 -0.0302 0.2905 -179.8737 179.475 -0.5619 0.538 -179.499 179.9375 -0.0559 0.0921 -179.9013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">195</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 8256 NPrTT= 40830 LenC2= 6622 LenP2D= 21176.</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= 184 RedAO= T EigKep= 1.23D-03 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 6 out of a maximum of 195</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="102">0.00289 0.00326 0.00333 0.00360 0.00364 0.00368 0.00372 0.00629 0.00757 0.01076 0.01579 0.01667 0.02033 0.02867 0.02916 0.02931 0.03453 0.03457 0.03476 0.03484 0.03499 0.03524 0.03609 0.04122 0.04725 0.04806 0.04810 0.04814 0.04819 0.04830 0.05147 0.05485 0.07164 0.08266 0.08369 0.08423 0.08424 0.08437 0.08467 0.09379 0.10077 0.12156 0.12247 0.12268 0.12270 0.12281 0.12299 0.12858 0.13300 0.14822 0.15923 0.16000 0.16002 0.16026 0.16044 0.21522 0.21786 0.21905 0.21907 0.21916 0.21944 0.21951 0.21966 0.21981 0.21998 0.22418 0.24278 0.28986 0.29154 0.29203 0.29380 0.29405 0.29450 0.30703 0.30916 0.32584 0.33066 0.33351 0.33955 0.33978 0.33981 0.33983 0.33990 0.33999 0.34021 0.34027 0.34031 0.34034 0.34038 0.34043 0.34059 0.34065 0.34269 0.34840 0.35003 0.35220 0.35468 0.35563 0.35918 0.57040 0.59734 0.85546</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.12350948D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00142123 0.00000135 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000099 0.00000063 0.00000063</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="185">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="185">2.38583 2.92013 2.91952 2.09762 2.09774 2.91960 2.09791 2.09818 2.91971 2.09831 2.09834 2.91974 2.09821 2.09776 2.91423 2.09522 2.09517 2.93372 2.09764 2.09457 2.84938 2.10258 2.10232 2.86132 2.09302 2.09997 2.58484 2.08601 2.56445 2.08340 2.78290 2.07090 2.07117 2.07397 2.12091 1.97422 1.90835 1.90703 1.90823 1.90768 1.85450 1.97879 1.90668 1.90719 1.90614 1.90692 1.85396 1.97653 1.90499 1.90637 1.90795 1.90949 1.85454 1.97390 1.90863 1.90816 1.90755 1.90761 1.85414 1.96110 1.90688 1.90953 1.91227 1.91200 1.85926 1.97127 1.90841 1.91529 1.90648 1.90249 1.85635 2.03287 1.91215 1.91375 1.88480 1.88660 1.82172 1.96787 1.91453 1.88927 1.91747 1.90882 1.86270 2.21571 2.01739 2.05008 2.19199 2.01694 2.07423 2.10544 2.13669 2.04105 2.12478 2.12089 2.03752 2.17591 2.10669 2.00059 3.13543 1.00527 -1.01622 -1.01682 3.13621 1.11472 1.00616 -1.12401 3.13769 -3.13008 -1.00036 1.02042 1.02210 -3.13136 -1.11059 -1.00117 1.12855 -3.13386 3.14146 1.01140 -1.01194 -1.01127 -3.14133 1.11852 1.00977 -1.12029 3.13956 3.13876 1.01256 -1.01670 1.01069 -1.11551 3.13841 -1.01348 -3.13968 1.11424 3.13742 -1.01902 1.01086 -1.01510 1.11164 3.14152 1.00732 3.13406 -1.11924 -3.13027 -0.98533 1.00425 -1.00713 1.13781 3.12739 1.02660 -3.11164 -1.12207 3.09173 -1.04853 0.97771 0.96390 3.10684 -1.15011 -1.05771 1.08522 3.11146 0.00932 -3.13426 -2.14978 0.98983 2.17200 -0.97158 2.11880 -1.01401 -0.02248 3.12789 -2.06153 1.08884 3.13749 -0.00336 -0.00209 3.14025 -3.13624 0.00609 -0.00369 3.13864 -3.13907 0.00189 0.00181 -3.14041</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="185">-0.00007 0.00003 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00007 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="185">-0.00003 -0.00001 -0.00002 -0.00004 -0.00004 0.00002 -0.00004 -0.00004 0.00000 -0.00003 -0.00003 0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00001 0.00002 -0.00006 -0.00004 0.00006 -0.00006 0.00005 -0.00006 0.00009 -0.00007 -0.00001 -0.00004 -0.00012 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00014 -0.00004 -0.00004 -0.00004 -0.00003 0.00000 0.00006 -0.00002 -0.00006 0.00001 0.00000 -0.00001 0.00006 0.00002 -0.00003 0.00002 -0.00005 -0.00002 -0.00002 -0.00001 -0.00009 0.00007 -0.00001 0.00007 0.00003 -0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00011 0.00011 0.00003 -0.00001 -0.00002 0.00010 -0.00004 -0.00005 0.00000 0.00002 -0.00002 0.00003 -0.00007 0.00005 0.00027 0.00028 0.00026 0.00028 0.00028 0.00026 0.00029 0.00030 0.00028 0.00004 0.00005 0.00006 0.00003 0.00004 0.00005 0.00004 0.00005 0.00005 0.00035 0.00033 0.00037 0.00034 0.00032 0.00037 0.00036 0.00034 0.00038 -0.00001 -0.00006 -0.00001 -0.00004 -0.00008 -0.00003 -0.00002 -0.00006 -0.00001 -0.00007 0.00001 -0.00002 -0.00006 0.00003 -0.00001 -0.00009 -0.00001 -0.00004 0.00008 0.00016 0.00019 0.00011 0.00019 0.00021 0.00011 0.00019 0.00021 -0.00026 -0.00028 -0.00029 -0.00034 -0.00036 -0.00037 -0.00029 -0.00031 -0.00032 -0.00039 -0.00035 -0.00043 -0.00039 -0.00053 -0.00049 -0.00009 -0.00029 -0.00008 -0.00028 -0.00005 -0.00025 0.00008 0.00010 0.00004 0.00006 -0.00009 -0.00007 0.00012 0.00013 -0.00009 0.00007 -0.00011 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="185">-0.00007 0.00010 0.00008 0.00001 0.00001 0.00009 -0.00001 0.00000 0.00012 0.00002 0.00003 0.00001 0.00002 0.00003 0.00010 0.00003 0.00004 -0.00001 0.00001 0.00004 0.00025 -0.00008 0.00004 0.00003 0.00003 0.00001 -0.00012 0.00003 0.00001 0.00003 -0.00003 0.00007 0.00003 0.00003 -0.00002 0.00009 -0.00003 -0.00009 -0.00001 0.00000 0.00003 -0.00017 0.00004 0.00001 0.00001 0.00004 0.00008 -0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00008 -0.00009 -0.00001 -0.00002 -0.00002 0.00007 0.00010 -0.00001 -0.00007 -0.00001 0.00002 -0.00002 -0.00009 0.00006 0.00007 -0.00002 -0.00006 0.00005 0.00015 0.00002 -0.00017 0.00010 -0.00018 0.00007 -0.00001 -0.00006 0.00002 0.00007 -0.00013 0.00012 0.00001 -0.00010 0.00009 -0.00003 0.00009 -0.00007 0.00000 0.00006 -0.00006 -0.00010 0.00004 0.00006 -0.00022 0.00030 -0.00008 0.00089 0.00096 0.00083 0.00093 0.00100 0.00087 0.00090 0.00097 0.00084 0.00056 0.00055 0.00056 0.00054 0.00052 0.00053 0.00051 0.00049 0.00050 0.00103 0.00107 0.00104 0.00097 0.00101 0.00098 0.00110 0.00114 0.00111 0.00015 0.00011 0.00019 0.00015 0.00011 0.00019 0.00018 0.00014 0.00022 -0.00006 -0.00011 0.00003 -0.00014 -0.00019 -0.00006 -0.00008 -0.00013 0.00001 0.00046 0.00072 0.00072 0.00050 0.00076 0.00076 0.00047 0.00073 0.00074 -0.00039 -0.00035 -0.00023 -0.00038 -0.00034 -0.00022 -0.00040 -0.00036 -0.00024 -0.00195 -0.00173 -0.00216 -0.00195 -0.00221 -0.00199 -0.00124 -0.00060 -0.00121 -0.00057 -0.00131 -0.00067 0.00033 0.00034 0.00011 0.00012 0.00069 0.00004 0.00003 -0.00061 -0.00017 -0.00016 -0.00018 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="185">-0.00009 0.00009 0.00006 -0.00003 -0.00003 0.00011 -0.00005 -0.00005 0.00011 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00007 0.00001 0.00002 0.00003 -0.00004 0.00000 0.00021 -0.00012 0.00003 0.00005 -0.00003 -0.00004 -0.00006 -0.00003 0.00005 -0.00003 0.00007 0.00000 0.00002 -0.00001 -0.00013 0.00014 -0.00003 -0.00010 -0.00002 -0.00003 0.00005 -0.00017 0.00004 0.00001 0.00001 0.00003 0.00010 0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00001 0.00021 -0.00013 -0.00006 -0.00006 -0.00005 0.00007 0.00016 -0.00003 -0.00013 0.00000 0.00002 -0.00003 -0.00003 0.00007 0.00004 0.00000 -0.00011 0.00003 0.00013 0.00001 -0.00025 0.00017 -0.00019 0.00014 0.00002 -0.00007 0.00004 0.00004 -0.00013 0.00011 0.00000 -0.00021 0.00021 0.00000 0.00008 -0.00009 0.00010 0.00001 -0.00011 -0.00010 0.00006 0.00004 -0.00020 0.00023 -0.00003 0.00116 0.00124 0.00109 0.00120 0.00128 0.00113 0.00119 0.00127 0.00112 0.00061 0.00060 0.00061 0.00057 0.00056 0.00058 0.00054 0.00054 0.00055 0.00137 0.00140 0.00141 0.00131 0.00133 0.00135 0.00145 0.00148 0.00149 0.00013 0.00005 0.00018 0.00011 0.00002 0.00015 0.00016 0.00007 0.00020 -0.00013 -0.00010 0.00000 -0.00020 -0.00017 -0.00006 -0.00017 -0.00014 -0.00004 0.00054 0.00088 0.00091 0.00061 0.00095 0.00098 0.00059 0.00092 0.00095 -0.00064 -0.00063 -0.00052 -0.00072 -0.00070 -0.00059 -0.00069 -0.00068 -0.00057 -0.00234 -0.00208 -0.00259 -0.00233 -0.00274 -0.00248 -0.00133 -0.00089 -0.00128 -0.00084 -0.00136 -0.00092 0.00041 0.00044 0.00015 0.00017 0.00060 -0.00003 0.00015 -0.00048 -0.00027 -0.00008 -0.00029 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="185">2.38574 2.92022 2.91957 2.09759 2.09771 2.91972 2.09786 2.09814 2.91982 2.09830 2.09834 2.91978 2.09818 2.09776 2.91431 2.09523 2.09519 2.93376 2.09761 2.09457 2.84959 2.10246 2.10236 2.86137 2.09299 2.09993 2.58478 2.08598 2.56450 2.08337 2.78297 2.07090 2.07119 2.07396 2.12077 1.97435 1.90832 1.90693 1.90821 1.90765 1.85455 1.97862 1.90671 1.90720 1.90615 1.90695 1.85407 1.97654 1.90502 1.90639 1.90792 1.90946 1.85452 1.97412 1.90850 1.90811 1.90750 1.90756 1.85422 1.96127 1.90685 1.90940 1.91227 1.91202 1.85923 1.97124 1.90848 1.91533 1.90648 1.90238 1.85638 2.03299 1.91216 1.91349 1.88498 1.88641 1.82186 1.96789 1.91445 1.88931 1.91751 1.90868 1.86281 2.21572 2.01718 2.05029 2.19199 2.01702 2.07414 2.10554 2.13671 2.04094 2.12468 2.12095 2.03756 2.17571 2.10692 2.00056 3.13659 1.00651 -1.01513 -1.01561 3.13749 1.11585 1.00734 -1.12274 3.13881 -3.12947 -0.99976 1.02103 1.02267 -3.13080 -1.11001 -1.00063 1.12909 -3.13331 -3.14036 1.01279 -1.01052 -1.00996 -3.14000 1.11987 1.01122 -1.11881 3.14105 3.13890 1.01260 -1.01652 1.01080 -1.11549 3.13857 -1.01332 -3.13961 1.11445 3.13729 -1.01912 1.01086 -1.01530 1.11147 3.14146 1.00715 3.13392 -1.11928 -3.12973 -0.98445 1.00516 -1.00652 1.13875 3.12836 1.02719 -3.11072 -1.12111 3.09108 -1.04915 0.97719 0.96319 3.10614 -1.15070 -1.05840 1.08455 3.11089 0.00697 -3.13634 -2.15237 0.98750 2.16926 -0.97406 2.11747 -1.01491 -0.02377 3.12704 -2.06289 1.08792 3.13790 -0.00292 -0.00194 3.14042 -3.13564 0.00606 -0.00353 3.13817 -3.13934 0.00181 0.00152 -3.14052</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000070 0.000014 0.005314 0.001421</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.484002e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">14 3 4 15 16 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 13 32 14 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2625 1.5453 1.5449 1.11 1.1101 1.545 1.1102 1.1103 1.545 1.1104 1.1104 1.5451 1.1103 1.1101 1.5421 1.1087 1.1087 1.5525 1.11 1.1084 1.5078 1.1126 1.1125 1.5141 1.1076 1.1113 1.3678 1.1039 1.357 1.1025 1.4726 1.0959 1.096 1.0975 1.1223</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 12 9 9 13 10 10 14 11 11 34 1 1 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">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 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 31 13 32 32 14 33 33 34 35 35 12 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">113.1143 109.3407 109.2646 109.3335 109.302 106.2551 113.3765 109.2446 109.2742 109.214 109.2584 106.2243 113.2465 109.1482 109.2268 109.3177 109.4056 106.2571 113.0964 109.3565 109.3297 109.2948 109.2981 106.2344 112.3628 109.2563 109.4081 109.565 109.5494 106.5277 112.9455 109.3438 109.7379 109.2335 109.0044 106.361 116.4746 109.5581 109.6495 107.9913 108.0941 104.377 112.7508 109.6943 108.247 109.863 109.3672 106.7251 126.9511 115.5877 117.4611 125.5917 115.5619 118.8445 120.6329 122.4235 116.9436 121.7409 121.5179 116.7411 124.6702 120.7043 114.6255</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 7 7 29 29 30 30 8 8 31 31 9 9 32 32 10 10 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 12 31 12 31 13 32 13 32 13 32 14 33 14 33 34 35 34 35 1 36 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">179.6469 57.5975 -58.2251 -58.2593 179.6913 63.8686 57.6485 -64.4008 179.7765 -179.3403 -57.3162 58.4658 58.5619 -179.414 -63.632 -57.3629 64.6612 -179.5568 -180.0079 57.9488 -57.9797 -57.9415 -179.9849 64.0867 57.8554 -64.188 179.8836 179.8378 58.0152 -58.2528 57.9084 -63.9141 179.8179 -58.068 -179.8906 63.8414 179.7611 -58.3858 57.9182 -58.161 63.6921 179.9961 57.7152 179.5683 -64.1277 -179.3511 -56.455 57.5393 -57.7044 65.1917 179.186 58.8199 -178.284 -64.2897 177.1428 -60.0761 56.0185 55.2276 178.0087 -65.8967 -60.6024 62.1787 178.2733 0.5338 -179.5798 -123.1731 56.7134 124.4464 -55.6672 121.3985 -58.0986 -1.2882 179.2147 -118.1171 62.3858 179.7648 -0.1924 -0.1197 179.923 -179.6933 0.349 -0.2112 179.8311 -179.8557 0.1082 0.1039</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="6.8957" y3="1.8105" z3="0.0228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.3970"
                                 y3="0.0336"
                                 z3="-0.1303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.7789"
                                 y3="-0.6237"
                                 z3="-0.0955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.7157"
                                 y3="-1.0095"
                                 z3="-0.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.8935"
                                 y3="0.4202"
                                 z3="-0.1822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.1239"
                                 y3="-0.4040"
                                 z3="-0.0110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.2746"
                                 y3="-0.2383"
                                 z3="-0.1809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.2373"
                                 y3="-1.4534"
                                 z3="0.0909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.3889"
                                 y3="0.8089"
                                 z3="-0.2336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.6529"
                                 y3="-0.9368"
                                 z3="0.0881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.7435"
                                 y3="0.1650"
                                 z3="-0.1991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.0400"
                                 y3="0.3446"
                                 z3="0.0539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.6721"
                                 y3="0.4255"
                                 z3="0.7276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.4831"
                                 y3="0.6572"
                                 z3="0.0543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.2750"
                                 y3="0.5900"
                                 z3="-1.0673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.3122"
                                 y3="0.7571"
                                 z3="0.6896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.8895"
                                 y3="-1.2008"
                                 z3="0.8306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.8692"
                                 y3="-1.3300"
                                 z3="-0.9298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.5770"
                                 y3="-1.5778"
                                 z3="0.9233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.6313"
                                 y3="-1.7269"
                                 z3="-0.8307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.7723"
                                 y3="1.0141"
                                 z3="-1.0964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.8137"
                                 y3="1.1114"
                                 z3="0.6657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.2046"
                                 y3="0.2999"
                                 z3="0.8269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.2525"
                                 y3="0.1773"
                                 z3="-0.9328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.3589"
                                 y3="-0.9163"
                                 z3="-1.0397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.3856"
                                 y3="-0.8506"
                                 z3="0.7230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.0943"
                                 y3="-2.0368"
                                 z3="1.0088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.1369"
                                 y3="-2.1553"
                                 z3="-0.7464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.2739"
                                 y3="1.5134"
                                 z3="0.5992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.3039"
                                 y3="1.3914"
                                 z3="-1.1588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.4117"
                                 y3="-1.7170"
                                 z3="0.1202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.9813"
                                 y3="-0.5427"
                                 z3="-0.9891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.3476"
                                 y3="1.1761"
                                 z3="0.0230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.6370"
                                 y3="-0.0682"
                                 z3="0.6921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.4894"
                                 y3="1.1291"
                                 z3="1.5323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.1709"
                                 y3="-0.2042"
                                 z3="0.0844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.13849999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,11-13H,1,3-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,14,1/CRV:1.3,2.3,11.3,12.3,13.3,14.1/rA:36O1CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 7.507615 0.000000 9.010439 1.530654 0.000000 6.793053 1.530322 2.525882 0.000000 9.889560 2.526790 1.529568 3.886104 0.000000 5.260725 2.561379 3.909892 1.532871 5.087526 0.000000 11.358463 3.887451 2.526726 5.052605 1.530053 6.402900 0.000000 4.903221 3.932968 5.087771 2.562165 6.416515 1.533390 7.614393 0.000000 12.328031 5.052804 3.886324 6.373776 2.526015 7.613333 1.530055 8.923824 0.000000 3.547122 5.146928 6.442033 3.938969 7.672201 2.586414 8.958824 1.506920 10.197485 0.000000 13.739894 6.348233 5.027925 7.553597 3.858486 8.887628 2.501689 10.115319 1.500246 11.453138 0.000000 2.365048 5.449002 6.888928 4.531734 7.937372 3.011354 9.335774 2.546350 10.443188 1.339030 11.787584 0.000000 14.650453 7.335984 6.042195 8.541134 4.864441 9.858763 3.578968 11.088312 2.506771 12.416539 1.337509 12.730196 0.000000 1.225288 6.910769 8.362045 6.003690 9.382576 4.486985 10.797470 3.871846 11.876459 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  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="184">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</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
                            size="184">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  H  1S|2S|16  H  1S|2S|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</array>
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.7352 -92.0092 -86.5363</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-22.1265 1.5705 1.2577</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.6416 8.0844 13.5572 -22.1265 1.5705 1.2577</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-137.2384 -8.5392 -1.3407 -14.0875 -173.1192 -1.2792 7.5119 3.7599 0.5952 -10.6660</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13870.2914 -556.7702 -181.4400 -885.3088 14.6723 -50.5294 0.7101 12.6760 -0.3395 -2353.9724 -1984.5786 -108.9309 65.1550 -0.9154 10.3955</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>
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                                 z3="-0.015912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="0.007307"
                                 z3="-0.103667">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="-1.776756"
                                 y3="-0.622156"
                                 z3="-0.069048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.767277"
                                 y3="-1.03845"
                                 z3="-0.008384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-2.914874"
                                 y3="0.419115"
                                 z3="-0.155261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.411099"
                                 z3="-0.026426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
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                                 y3="0.69353"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="0.639917"
                                 y3="-1.629687"
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                                 y3="-1.757938"
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                                 x3="-2.802664"
                                 y3="1.010553"
                                 z3="-1.088227">
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                                 id="a23"
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                                 z3="-0.962884">
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                                 x3="-4.442369"
                                 y3="-0.809741"
                                 z3="0.808662">
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                                 y3="-2.082553"
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                                 y3="-2.200117"
                                 z3="-0.761459">
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                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-5.39089"
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                              </property>
                           </atom>
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                                 id="a30"
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                                 x3="-7.018309"
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                                 z3="-1.065676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.402564"
                                 y3="1.178212"
                                 z3="-0.051836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.807028"
                                 y3="-0.072501"
                                 z3="0.576039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.701815"
                                 y3="1.113707"
                                 z3="1.503224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.238076"
                                 y3="-0.186469"
                                 z3="0.104833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.13849999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,11-13H,1,3-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,14,1/CRV:1.3,2.3,11.3,12.3,13.3,14.1/rA:36O1CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 7.598180 0.000000 9.123752 1.545266 0.000000 6.877827 1.544943 2.578582 0.000000 10.021301 2.582509 1.544988 3.962865 0.000000 5.333234 2.580360 3.961720 1.545045 5.162800 0.000000 11.513516 3.962878 2.578183 5.156743 1.545062 6.505091 0.000000 4.991128 3.951459 5.143349 2.564852 6.494413 1.542146 7.721420 0.000000 12.507642 5.164675 3.965403 6.508315 2.582170 7.744925 1.552460 9.059534 0.000000 3.639638 5.171927 6.498849 3.946179 7.753564 2.593259 9.066672 1.507828 10.335273 0.000000 13.940815 6.477228 5.131337 7.709848 3.930939 9.041190 2.553601 10.274626 1.514147 11.612931 0.000000 2.424448 5.491438 6.958797 4.561980 8.030698 3.031239 9.453931 2.573742 10.590348 1.367836 11.956143 0.000000 14.919130 7.518244 6.189726 8.750027 4.985846 10.071000 3.653602 11.303234 2.554603 12.634722 1.357049 12.963622 0.000000 1.262527 6.946191 8.425643 6.031770 9.465654 4.503770 10.906490 3.906353 12.011326 2.468284 13.395612 1.472648 14.394580 0.000000 7.429885 1.110011 2.180851 2.180474 2.815228 2.814780 4.254939 4.247971 5.287965 5.315454 6.651587 5.469593 7.775712 6.877820 0.000000 7.393916 1.110074 2.179911 2.180113 2.809280 2.804921 4.250606 4.239657 5.279681 5.298792 6.663341 5.442343 7.572673 6.847969 1.776010 0.000000 9.451403 2.179721 1.110168 2.803593 2.179081 4.243105 2.805294 5.251617 4.251518 6.654348 5.261740 7.226519 6.167028 8.688344 3.095805 2.536581 0.000000 9.482423 2.180212 1.110311 2.809041 2.179763 4.253758 2.805373 5.264211 4.254374 6.672846 5.240269 7.250896 6.408347 8.715670 2.534582 3.095566 1.775966 0.000000 7.319717 2.178342 2.799865 1.110377 4.242216 2.180631 5.263850 2.790985 6.676496 4.211972 7.786320 4.974482 8.723028 6.407151 3.094790 2.537294 2.566136 3.124398 0.000000 7.341084 2.179377 2.810142 1.110395 4.253214 2.181782 5.277681 2.793635 6.691667 4.220813 7.786748 4.990254 8.910284 6.424782 2.531913 3.095303 3.131446 2.583176 1.776582 0.000000 9.898381 2.813099 2.181043 4.255461 1.110323 5.288343 2.180309 6.684375 2.810257 7.855365 4.203937 8.020419 5.358093 9.420264 2.589365 3.132922 3.095745 2.536663 4.781900 4.449564 0.000000 9.869071 2.812825 2.180522 4.251417 1.110088 5.279655 2.180177 6.674029 2.806699 7.839421 4.230879 7.998494 5.067232 9.395151 3.141360 2.582664 2.534715 3.095825 4.436563 4.788041 1.776029 0.000000 5.049160 2.808799 4.246315 2.178622 5.277728 1.108744 6.680535 2.180069 7.819244 2.844621 9.171612 2.952502 10.107306 4.360801 3.141075 2.576283 4.431291 4.784603 2.533463 3.095429 5.465152 5.158790 0.000000 5.075045 2.813033 4.256954 2.180564 5.290706 1.108714 6.695712 2.179846 7.836552 2.852559 9.176406 2.973428 10.273808 4.381321 2.591654 3.130386 4.784541 4.453811 3.095968 2.536547 5.180917 5.467984 1.777068 0.000000 11.800205 4.252715 2.810790 5.278849 2.180723 6.689039 1.110026 7.805325 2.185782 9.194463 2.765383 9.672277 4.012892 11.133178 4.446554 4.786765 3.135028 2.580456 5.447911 5.163631 2.533571 3.096110 7.036901 6.823402 0.000000 11.780735 4.256437 2.812660 5.278284 2.184600 6.685825 1.108397 7.799268 2.181597 9.184252 2.802892 9.658440 3.612020 11.116454 4.793531 4.451001 2.583165 3.132237 5.149269 5.459689 3.098434 2.541484 6.806026 7.047998 1.775909 0.000000 5.611903 4.230744 5.242972 2.783435 6.656173 2.182886 7.777479 1.112639 9.167129 2.132577 10.315712 3.275597 11.266884 4.491563 4.774800 4.431734 5.113271 5.419762 2.547297 3.100035 7.019759 6.785280 2.548901 3.099148 7.901619 7.696243 0.000000 5.622373 4.239628 5.260429 2.793349 6.673768 2.183964 7.799428 1.112502 9.189684 2.133816 10.329003 3.283240 11.423875 4.499087 4.440770 4.775459 5.429002 5.143887 3.111691 2.560903 6.809426 7.026687 3.100149 2.543820 7.724263 7.918573 1.757933 0.000000 12.413659 5.305196 4.268237 6.705162 2.832426 7.844556 2.189930 9.207262 1.107579 10.420453 2.158470 10.590318 2.681102 11.981055 5.495907 5.185484 4.450440 4.801130 6.813320 7.059591 3.164301 2.602918 7.761365 7.982698 3.101739 2.528714 9.275326 9.466304 0.000000 12.369873 5.249659 4.226226 6.659393 2.779110 7.794512 2.173793 9.164206 1.111254 10.377240 2.154878 10.545206 3.247987 11.937569 5.136376 5.420799 4.762096 4.427606 7.002274 6.791585 2.547074 3.093325 7.909429 7.727799 2.538488 3.088173 9.403010 9.259465 1.780455 0.000000 3.904838 6.121069 7.361778 4.783493 8.688341 3.575668 9.939841 2.220312 11.262295 1.103867 12.492947 2.117091 13.514561 2.642948 6.309722 6.296990 7.442388 7.459123 4.921056 4.926632 8.828025 8.813494 3.873479 3.875806 10.014852 10.004975 2.524944 2.520172 11.377970 11.337054 0.000000 14.256279 6.740907 5.336795 7.875284 4.303141 9.256400 2.871096 10.420115 2.224567 11.794557 1.102486 12.209703 2.121467 13.660355 6.858865 7.094093 5.523918 5.212449 7.992020 7.795567 4.479118 4.837951 9.512794 9.352757 2.632199 3.200438 10.489797 10.356296 3.121692 2.585260 12.634406 0.000000 2.688095 4.910423 6.436274 4.258027 7.357433 2.733187 8.836116 2.875480 9.873056 2.163176 11.285392 1.095873 12.280083 2.198210 4.789687 4.756399 6.794634 6.820642 4.794975 4.813475 7.281314 7.257315 2.460402 2.490984 9.120585 9.106331 3.647149 3.657689 9.825328 9.777723 3.114604 11.588362 0.000000 15.936795 8.468794 7.081170 9.640638 5.957681 11.007852 4.540660 12.191933 3.550172 13.556818 2.146571 13.938307 1.096018 15.380461 8.735835 8.578620 7.014880 7.200386 9.580702 9.733055 6.324174 6.112162 11.087736 11.224134 4.724794 4.432593 12.127676 12.260773 3.773937 4.167686 14.407236 2.465750 13.283517 0.000000 14.799287 7.590876 6.371152 8.868046 5.113496 10.114223 3.978366 11.385740 2.827536 12.665580 2.145521 12.924307 1.097499 14.328158 7.892958 7.483881 6.291233 6.766162 8.800430 9.160109 5.543279 4.952923 10.029884 10.351309 4.584420 3.847863 11.320148 11.611051 2.495962 3.562624 13.570985 3.111208 12.204031 1.867687 0.000000 2.073801 7.609333 9.027029 6.527628 10.174319 5.065653 11.562721 4.148502 12.745875 2.641923 14.086442 2.192198 15.094353 1.122336 7.612625 7.587611 9.218221 9.243452 6.803506 6.818046 10.181980 10.159048 5.040899 5.055217 11.734089 11.718218 4.596703 4.600481 12.756940 12.715225 2.326943 14.307854 3.150718 16.052426 15.061417 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6480534 0.1108261 0.1074541</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= 170 170 170 170 170 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 8256 NPrTT= 40830 LenC2= 6562 LenP2D= 20980.</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= 184 RedAO= T EigKep= 1.32D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 170 170 170 170 170 MxSgAt= 36 MxSgA2= 36.</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">-582.565474901178</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.698425961556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132951060377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.822674537950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124248576394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.218292974270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.604381563680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.650739491362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.432446517092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.930481363194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.279741871833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.939167744501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008686381307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.940229594968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001061850467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.940285346149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055751181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.940287599511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002253362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.940375213473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087613962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.940375219783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.940375284286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.940375319169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.940375321096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.940375321463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.940375321480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.940375321472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-582.940375321</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.805667933523e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.907177434070e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.672585360204e+02</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=148136828.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122398 IEndB=      122398 NGot=   939524096 MDV=   794552989</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552989 LenY=   794518692</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=  17020 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">-9.39484892e-01 -1.39299501e+00 -6.36859865e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025279571 0.049666846 -0.001330067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002462607 -0.009102418 0.001601623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002362817 0.010713729 -0.001062820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006119084 0.001822619 -0.000300796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001685621 -0.010149336 -0.000431082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000998754 0.000144700 0.000279746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004018792 0.006813253 -0.000057696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001158576 0.008202991 -0.001365630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005340413 -0.006017051 -0.001582966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019643036 -0.021466478 0.000807950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007143083 0.005790598 -0.004027258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016961772 0.008911859 -0.000361320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012180616 -0.000957497 0.007317713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028821922 -0.025721933 0.000762907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000701591 0.004706170 -0.006325191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000339183 0.005960876 0.005347425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000743039 -0.004625034 0.006191636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000797732 -0.005613179 -0.005476468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001878850 -0.004864338 0.006481860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001258629 -0.006113587 -0.005682832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001099474 0.004956514 -0.006132223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000420252 0.005435109 0.005517260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001417373 0.005663532 0.004930422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001846577 0.004790666 -0.005580674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000851850 -0.005038754 -0.005386184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001724450 -0.003827998 0.005274761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001138774 -0.007368921 0.006166605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000788620 -0.008244588 -0.004873457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000858560 0.003922624 0.005091994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003396300 0.004822739 -0.007457152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008361744 -0.005454883 0.000259873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000441212 -0.006483755 -0.007674202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004473674 0.007074530 -0.000378245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008067992 -0.002420014 0.002514098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000074780 0.005170389 0.006578044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005650234 -0.011099983 0.000362349</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049666846</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008767464</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949079601233</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949162950929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083349697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949145218231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017732698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949164990836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019772604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949271280551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106289715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949270831582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000448969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949271430229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000598647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949271408650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949271438421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949271438498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949271438513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-582.949271439</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.797324611907e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.885865766249e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.570749754990e+02</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=148136828.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122398 IEndB=      122398 NGot=   939524096 MDV=   794552989</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552989 LenY=   794518692</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.797324611907D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-10T10:04:24.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.184882 -0.400083 -0.396548 -0.389432 -0.393068 -0.385117 -0.392151 -0.422311 -0.467132 -0.169873 -0.050268 -0.237144 -0.611391 -0.139934 0.204273 0.201905 0.203832 0.202404 0.195654 0.194655 0.201385 0.205194 0.205171 0.206869 0.203965 0.217962 0.225225 0.222426 0.208756 0.207319 0.216894 0.224557 0.283088 0.217579 0.225246 0.164971</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="184">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  H  1S|2S|16  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">1.13257 0.85913 0.98092 0.86076 1.31898 1.09864 0.93530 0.42630 0.24334 0.35456 1.17431 0.81421 0.72326 0.62093 0.85921 0.87700 0.91627 0.05210 0.13916 0.20918 1.17431 0.81421 0.72350 0.61978 0.85859 0.87805 0.91526 0.05066 0.14002 0.20746 1.17430 0.81419 0.72199 0.63077 0.85780 0.87949 0.91558 0.04743 0.14224 0.19515 1.17431 0.81422 0.72366 0.61950 0.85873 0.87817 0.91535 0.04747 0.14092 0.20226 1.17428 0.81424 0.72300 0.62175 0.85779 0.87952 0.92304 0.05879 0.12505 0.19904 1.17432 0.81423 0.72527 0.61644 0.85209 0.87600 0.91947 0.04547 0.13106 0.22662 1.17426 0.81420 0.72527 0.64104 0.86291 0.89843 0.91646 0.02319 0.16471 0.19974 1.17429 0.81421 0.72618 0.64979 0.86282 0.88196 0.92353 0.07366 0.13948 0.21128 1.17455 0.81403 0.76517 0.52390 0.91964 0.94075 0.68134 0.07401 0.02533 0.24071 1.17452 0.81412 0.76232 0.44658 0.88559 0.80754 0.86660 0.00952 0.15685 0.11145 1.17443 0.81406 0.76083 0.49703 0.90961 0.93679 0.76378 0.04651 0.07241 0.24108 1.17446 0.81429 0.75429 0.58520 0.91105 0.82770 0.86949 0.18838 0.27311 0.19966 1.17465 0.81399 0.79714 0.46352 0.93304 0.88602 0.66220 0.13169 0.08161 0.18014 0.51357 0.29058 0.51351 0.29125 0.51369 0.29119 0.51373 0.29296 0.51340 0.29655 0.51343 0.29595 0.51350 0.29461 0.51380 0.28936 0.51296 0.28280 0.51294 0.28174 0.51385 0.29136 0.51352 0.27420 0.50630 0.26941 0.50647 0.26927 0.51298 0.28147 0.50999 0.29120 0.51304 0.27666 0.51562 0.27248 0.51203 0.21631 0.51323 0.27267 0.51298 0.26944 0.51166 0.33329</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.210502 -0.385613 -0.381843 -0.378932 -0.374578 -0.376493 -0.380981 -0.420209 -0.457206 -0.159426 -0.035081 -0.216537 -0.597624 -0.124000 0.195841 0.195237 0.195118 0.193306 0.190049 0.190618 0.191894 0.196844 0.204240 0.205328 0.194786 0.212279 0.224296 0.224257 0.205550 0.198803 0.210300 0.211899 0.271656 0.214098 0.217572 0.155051</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.04752924e+00 -1.48019747e+00 -1.94533325e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6626 -3.7623 -0.0494</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6094</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.0437 -92.4527 -87.0483</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-23.7012 1.5053 1.3442</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.5288 9.0622 14.4666 -23.7012 1.5053 1.3442</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-177.7537 -11.8674 0.0844 -15.4670 -184.6378 6.6377 5.9231 3.2443 1.3146 -10.9844</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14493.9888 -578.8414 -178.3468 -978.8544 13.3719 -57.0956 3.0023 19.6927 1.4663 -2452.7453 -2053.6442 -111.7398 77.6233 3.5892 11.6441</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-582.9492714</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.694E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.501E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-17.4930826,6.7375252,10.7555575,-17.6212733,1.1191487,0.9993685</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H22O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0475292 -1.4801975 -0.0194533</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="6.99985288"
                        y3="1.87006221"
                        z3="-0.01591163">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000055571 -0.000052641 -0.000020991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011670 0.000028290 -0.000005173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002780 -0.000049670 0.000011844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000017399 0.000002474 0.000006064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013032 0.000027045 -0.000007982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000008931 -0.000015442 0.000013042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000748 -0.000008643 0.000000255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000026218 -0.000046855 0.000076996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017196 0.000015669 0.000006853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000095722 0.000071788 0.000008722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005009 -0.000000048 -0.000052094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000032364 -0.000048962 -0.000031294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014747 0.000025481 0.000015536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000102835 0.000055366 -0.000008994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005208 -0.000013899 -0.000005695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002842 -0.000002393 -0.000006066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004545 0.000019304 0.000004548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008603 0.000001181 0.000013864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001035 0.000006716 0.000014031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004831 -0.000010328 0.000013289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000721 -0.000026897 -0.000018228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002013 0.000005551 -0.000009678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000924 0.000014035 -0.000002548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008791 -0.000005160 -0.000012255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004295 -0.000005749 0.000011352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006575 0.000011677 0.000012063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000808 0.000020281 -0.000013544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000698 0.000014684 -0.000011054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001157 0.000000722 -0.000015605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000008365 -0.000027480 -0.000020129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000016831 -0.000011690 0.000040045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000010814 -0.000010445 0.000007396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002400 0.000013755 -0.000003552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000731 -0.000013702 -0.000003645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002137 0.000008018 -0.000007560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000031876 0.000007964 0.000000186</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.36593178"
                        y3="0.00730733"
                        z3="-0.10366695"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.77675638"
                        y3="-0.62215594"
                        z3="-0.06904843"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.76727651"
                        y3="-1.03844965"
                        z3="-0.00838363"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.91487358"
                        y3="0.41911482"
                        z3="-0.15526083"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.17910844"
                        y3="-0.41109861"
                        z3="-0.0264264"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.32241277"
                        y3="-0.21714733"
                        z3="-0.12030942"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.29389348"
                        y3="-1.47197465"
                        z3="0.07363225"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.46331032"
                        y3="0.83258794"
                        z3="-0.20119081"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.71167273"
                        y3="-0.95873742"
                        z3="0.07941933"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.83891325"
                        y3="0.20081521"
                        z3="-0.23611232"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.11368428"
                        y3="0.3471293"
                        z3="0.01559372"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.83370995"
                        y3="0.42444779"
                        z3="0.6594045"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.54486161"
                        y3="0.69353026"
                        z3="0.03633267"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.24763124"
                        y3="0.59318221"
                        z3="-1.03901757"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.26762847"
                        y3="0.73200671"
                        z3="0.73144507"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.89136074"
                        y3="-1.21223692"
                        z3="0.86430171"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.8766473"
                        y3="-1.3440601"
                        z3="-0.9067038"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.63991684"
                        y3="-1.62968695"
                        z3="0.92282752"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.6725"
                        y3="-1.75793762"
                        z3="-0.84881931"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.80266386"
                        y3="1.0105527"
                        z3="-1.08822725"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.81735365"
                        y3="1.14030371"
                        z3="0.68299477"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.27169957"
                        y3="0.30526414"
                        z3="0.81474281"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.30907891"
                        y3="0.17698177"
                        z3="-0.95729515"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.42348362"
                        y3="-0.93269599"
                        z3="-0.96288413"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.4423691"
                        y3="-0.80974068"
                        z3="0.80866223"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.14568295"
                        y3="-2.08255251"
                        z3="0.99188864"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.1934264"
                        y3="-2.20011692"
                        z3="-0.76145862"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.39088973"
                        y3="1.52940506"
                        z3="0.6566743"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.31314251"
                        y3="1.43960314"
                        z3="-1.11981376"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.49793564"
                        y3="-1.73082156"
                        z3="0.1442257"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.01830929"
                        y3="-0.50283009"
                        z3="-1.06567571"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.40256412"
                        y3="1.17821226"
                        z3="-0.05183563"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-8.80702755"
                        y3="-0.07250116"
                        z3="0.57603935"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.70181508"
                        y3="1.11370663"
                        z3="1.5032238"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.23807582"
                        y3="-0.18646909"
                        z3="0.10483299"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.13849999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,11-13H,1,3-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,14,1/CRV:1.3,2.3,11.3,12.3,13.3,14.1/rA:36O1CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000166346</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Sep-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H22O)]</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="6.99985"
                        y3="1.87006"
                        z3="-0.01591"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.36593"
                        y3="0.00731"
                        z3="-0.10367"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.77676"
                        y3="-0.62216"
                        z3="-0.06905"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.76728"
                        y3="-1.03845"
                        z3="-0.00838"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.91487"
                        y3="0.41912"
                        z3="-0.15526"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.17911"
                        y3="-0.4111"
                        z3="-0.02643"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.32241"
                        y3="-0.21715"
                        z3="-0.12031"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.29389"
                        y3="-1.47198"
                        z3="0.07363"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.46331"
                        y3="0.83259"
                        z3="-0.20119"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.71167"
                        y3="-0.95874"
                        z3="0.07942"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.83891"
                        y3="0.20082"
                        z3="-0.23611"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.11368"
                        y3="0.34713"
                        z3="0.01559"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.83371"
                        y3="0.42445"
                        z3="0.65941"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.54486"
                        y3="0.69353"
                        z3="0.03633"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.24763"
                        y3="0.59318"
                        z3="-1.03902"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.26763"
                        y3="0.73201"
                        z3="0.73145"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.89136"
                        y3="-1.21224"
                        z3="0.8643"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.87665"
                        y3="-1.34406"
                        z3="-0.9067"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.63992"
                        y3="-1.62969"
                        z3="0.92283"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.6725"
                        y3="-1.75794"
                        z3="-0.84882"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.80266"
                        y3="1.01055"
                        z3="-1.08823"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.81735"
                        y3="1.1403"
                        z3="0.6830"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2717"
                        y3="0.30526"
                        z3="0.81474"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.30908"
                        y3="0.17698"
                        z3="-0.9573"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.42348"
                        y3="-0.9327"
                        z3="-0.96288"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.44237"
                        y3="-0.80974"
                        z3="0.80866"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.14568"
                        y3="-2.08255"
                        z3="0.99189"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.19343"
                        y3="-2.20012"
                        z3="-0.76146"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.39089"
                        y3="1.52941"
                        z3="0.65667"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.31314"
                        y3="1.4396"
                        z3="-1.11981"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.49794"
                        y3="-1.73082"
                        z3="0.14423"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.01831"
                        y3="-0.50283"
                        z3="-1.06568"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.40256"
                        y3="1.17821"
                        z3="-0.05184"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-8.80703"
                        y3="-0.0725"
                        z3="0.57604"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.70181"
                        y3="1.11371"
                        z3="1.50322"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.23808"
                        y3="-0.18647"
                        z3="0.10483"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
               </bondArray>
               <formula concise="C 13 H 22 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.13849999999996</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/C13H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,11-13H,1,3-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,14,1/CRV:1.3,2.3,11.3,12.3,13.3,14.1/rA:36O1CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;/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-9092.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=000166346-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000166346</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="36">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000102 0.000027 0.064830 0.018982</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.655076e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">766.1090419599</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="6.999853"
                                 y3="1.870062"
                                 z3="-0.015912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.365932"
                                 y3="0.007307"
                                 z3="-0.103667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.776756"
                                 y3="-0.622156"
                                 z3="-0.069048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.767277"
                                 y3="-1.03845"
                                 z3="-0.008384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.914874"
                                 y3="0.419115"
                                 z3="-0.155261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.179108"
                                 y3="-0.411099"
                                 z3="-0.026426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.322413"
                                 y3="-0.217147"
                                 z3="-0.120309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.293893"
                                 y3="-1.471975"
                                 z3="0.073632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.46331"
                                 y3="0.832588"
                                 z3="-0.201191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.711673"
                                 y3="-0.958737"
                                 z3="0.079419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.838913"
                                 y3="0.200815"
                                 z3="-0.236112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.113684"
                                 y3="0.347129"
                                 z3="0.015594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.83371"
                                 y3="0.424448"
                                 z3="0.659405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.544862"
                                 y3="0.69353"
                                 z3="0.036333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.247631"
                                 y3="0.593182"
                                 z3="-1.039018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.267628"
                                 y3="0.732007"
                                 z3="0.731445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.891361"
                                 y3="-1.212237"
                                 z3="0.864302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.876647"
                                 y3="-1.34406"
                                 z3="-0.906704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.639917"
                                 y3="-1.629687"
                                 z3="0.922828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.6725"
                                 y3="-1.757938"
                                 z3="-0.848819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.802664"
                                 y3="1.010553"
                                 z3="-1.088227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.817354"
                                 y3="1.140304"
                                 z3="0.682995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.2717"
                                 y3="0.305264"
                                 z3="0.814743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.309079"
                                 y3="0.176982"
                                 z3="-0.957295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.423484"
                                 y3="-0.932696"
                                 z3="-0.962884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.442369"
                                 y3="-0.809741"
                                 z3="0.808662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.145683"
                                 y3="-2.082553"
                                 z3="0.991889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.193426"
                                 y3="-2.200117"
                                 z3="-0.761459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.39089"
                                 y3="1.529405"
                                 z3="0.656674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.313143"
                                 y3="1.439603"
                                 z3="-1.119814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.497936"
                                 y3="-1.730822"
                                 z3="0.144226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.018309"
                                 y3="-0.50283"
                                 z3="-1.065676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.402564"
                                 y3="1.178212"
                                 z3="-0.051836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.807028"
                                 y3="-0.072501"
                                 z3="0.576039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.701815"
                                 y3="1.113707"
                                 z3="1.503224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.238076"
                                 y3="-0.186469"
                                 z3="0.104833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.13849999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,11-13H,1,3-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,14,1/CRV:1.3,2.3,11.3,12.3,13.3,14.1/rA:36O1CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 7.598180 0.000000 9.123751 1.545266 0.000000 6.877827 1.544943 2.578582 0.000000 10.021301 2.582509 1.544989 3.962866 0.000000 5.333234 2.580360 3.961720 1.545044 5.162800 0.000000 11.513516 3.962878 2.578183 5.156744 1.545062 6.505091 0.000000 4.991129 3.951459 5.143348 2.564851 6.494413 1.542146 7.721420 0.000000 12.507642 5.164674 3.965403 6.508316 2.582169 7.744924 1.552460 9.059533 0.000000 3.639637 5.171927 6.498849 3.946178 7.753565 2.593260 9.066673 1.507829 10.335273 0.000000 13.940815 6.477227 5.131338 7.709849 3.930938 9.041190 2.553600 10.274625 1.514147 11.612931 0.000000 2.424449 5.491438 6.958796 4.561980 8.030698 3.031239 9.453931 2.573742 10.590348 1.367835 11.956142 0.000000 14.919130 7.518244 6.189727 8.750028 4.985846 10.070999 3.653602 11.303234 2.554604 12.634723 1.357050 12.963621 0.000000 1.262527 6.946191 8.425643 6.031769 9.465655 4.503771 10.906491 3.906354 12.011326 2.468284 13.395612 1.472649 14.394581 0.000000 7.429885 1.110012 2.180851 2.180474 2.815228 2.814780 4.254939 4.247971 5.287965 5.315454 6.651587 5.469593 7.775713 6.877820 0.000000 7.393916 1.110075 2.179911 2.180113 2.809281 2.804920 4.250607 4.239656 5.279682 5.298792 6.663341 5.442343 7.572673 6.847969 1.776010 0.000000 9.451404 2.179721 1.110168 2.803594 2.179082 4.243105 2.805294 5.251617 4.251518 6.654349 5.261739 7.226519 6.167028 8.688345 3.095806 2.536581 0.000000 9.482423 2.180211 1.110311 2.809041 2.179763 4.253758 2.805374 5.264210 4.254374 6.672846 5.240269 7.250895 6.408347 8.715670 2.534582 3.095566 1.775966 0.000000 7.319717 2.178342 2.799865 1.110377 4.242217 2.180630 5.263851 2.790985 6.676496 4.211972 7.786320 4.974482 8.723028 6.407151 3.094790 2.537295 2.566137 3.124398 0.000000 7.341084 2.179377 2.810142 1.110395 4.253215 2.181782 5.277681 2.793634 6.691667 4.220813 7.786748 4.990254 8.910284 6.424782 2.531913 3.095303 3.131446 2.583176 1.776582 0.000000 9.898381 2.813099 2.181044 4.255462 1.110322 5.288343 2.180310 6.684375 2.810256 7.855365 4.203936 8.020419 5.358093 9.420264 2.589366 3.132922 3.095745 2.536663 4.781901 4.449564 0.000000 9.869071 2.812826 2.180522 4.251418 1.110089 5.279655 2.180177 6.674029 2.806699 7.839421 4.230879 7.998495 5.067231 9.395151 3.141361 2.582665 2.534716 3.095826 4.436563 4.788042 1.776029 0.000000 5.049159 2.808800 4.246315 2.178622 5.277729 1.108745 6.680536 2.180069 7.819244 2.844621 9.171612 2.952501 10.107307 4.360801 3.141076 2.576283 4.431291 4.784604 2.533463 3.095429 5.465153 5.158791 0.000000 5.075045 2.813033 4.256953 2.180564 5.290706 1.108715 6.695713 2.179846 7.836552 2.852559 9.176406 2.973428 10.273808 4.381321 2.591653 3.130386 4.784542 4.453811 3.095968 2.536548 5.180917 5.467985 1.777068 0.000000 11.800205 4.252715 2.810791 5.278850 2.180723 6.689039 1.110026 7.805325 2.185782 9.194464 2.765383 9.672277 4.012892 11.133178 4.446555 4.786766 3.135028 2.580456 5.447911 5.163631 2.533572 3.096111 7.036902 6.823402 0.000000 11.780735 4.256436 2.812660 5.278284 2.184600 6.685824 1.108397 7.799267 2.181598 9.184252 2.802891 9.658440 3.612021 11.116455 4.793531 4.451001 2.583165 3.132237 5.149269 5.459689 3.098434 2.541484 6.806026 7.047998 1.775908 0.000000 5.611903 4.230744 5.242972 2.783435 6.656174 2.182886 7.777479 1.112640 9.167129 2.132578 10.315712 3.275597 11.266884 4.491563 4.774801 4.431735 5.113271 5.419763 2.547297 3.100035 7.019759 6.785281 2.548901 3.099149 7.901620 7.696243 0.000000 5.622374 4.239627 5.260428 2.793348 6.673768 2.183964 7.799428 1.112502 9.189683 2.133817 10.329002 3.283240 11.423875 4.499087 4.440769 4.775459 5.429002 5.143887 3.111691 2.560903 6.809425 7.026687 3.100149 2.543820 7.724263 7.918573 1.757933 0.000000 12.413659 5.305196 4.268238 6.705162 2.832426 7.844556 2.189929 9.207262 1.107579 10.420454 2.158469 10.590318 2.681102 11.981055 5.495907 5.185484 4.450440 4.801131 6.813320 7.059591 3.164301 2.602918 7.761365 7.982698 3.101739 2.528714 9.275327 9.466304 0.000000 12.369873 5.249659 4.226227 6.659394 2.779110 7.794512 2.173793 9.164206 1.111254 10.377241 2.154878 10.545206 3.247987 11.937570 5.136377 5.420800 4.762097 4.427607 7.002275 6.791585 2.547074 3.093326 7.909430 7.727800 2.538488 3.088173 9.403011 9.259465 1.780455 0.000000 3.904839 6.121069 7.361778 4.783493 8.688342 3.575669 9.939841 2.220313 11.262295 1.103868 12.492947 2.117091 13.514562 2.642949 6.309723 6.296990 7.442389 7.459123 4.921057 4.926632 8.828026 8.813494 3.873479 3.875806 10.014853 10.004975 2.524944 2.520173 11.377971 11.337055 0.000000 14.256279 6.740907 5.336795 7.875284 4.303140 9.256400 2.871095 10.420114 2.224567 11.794557 1.102486 12.209702 2.121468 13.660355 6.858865 7.094093 5.523918 5.212449 7.992020 7.795567 4.479118 4.837950 9.512794 9.352757 2.632198 3.200438 10.489797 10.356296 3.121692 2.585260 12.634406 0.000000 2.688095 4.910424 6.436274 4.258027 7.357433 2.733187 8.836116 2.875480 9.873056 2.163175 11.285392 1.095873 12.280082 2.198211 4.789687 4.756398 6.794634 6.820641 4.794974 4.813474 7.281314 7.257316 2.460402 2.490983 9.120585 9.106330 3.647150 3.657689 9.825328 9.777723 3.114604 11.588361 0.000000 15.936795 8.468794 7.081171 9.640639 5.957681 11.007852 4.540660 12.191933 3.550172 13.556818 2.146571 13.938307 1.096018 15.380462 8.735835 8.578621 7.014880 7.200387 9.580703 9.733055 6.324174 6.112162 11.087736 11.224134 4.724794 4.432593 12.127677 12.260773 3.773937 4.167686 14.407237 2.465751 13.283517 0.000000 14.799287 7.590876 6.371152 8.868047 5.113495 10.114223 3.978365 11.385740 2.827537 12.665580 2.145521 12.924307 1.097499 14.328158 7.892959 7.483881 6.291233 6.766162 8.800430 9.160109 5.543279 4.952923 10.029885 10.351309 4.584420 3.847864 11.320148 11.611051 2.495962 3.562624 13.570985 3.111209 12.204031 1.867688 0.000000 2.073801 7.609334 9.027029 6.527628 10.174319 5.065653 11.562722 4.148503 12.745875 2.641923 14.086442 2.192198 15.094353 1.122335 7.612625 7.587611 9.218222 9.243452 6.803506 6.818046 10.181980 10.159049 5.040899 5.055217 11.734089 11.718218 4.596704 4.600482 12.756941 12.715226 2.326943 14.307854 3.150719 16.052426 15.061418 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H22O</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="7.07669"
                                 y3="1.9063"
                                 z3="0.001782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.281802"
                                 y3="0.015651"
                                 z3="-0.100204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.690349"
                                 y3="-0.618987"
                                 z3="-0.067439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.855047"
                                 y3="-1.025537"
                                 z3="0.001533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.832115"
                                 y3="0.417726"
                                 z3="-0.160105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.264564"
                                 y3="-0.392954"
                                 z3="-0.014647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.237354"
                                 y3="-0.223698"
                                 z3="-0.126976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.383033"
                                 y3="-1.449315"
                                 z3="0.091864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.381945"
                                 y3="0.821486"
                                 z3="-0.214346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.79886"
                                 y3="-0.930746"
                                 z3="0.099895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.755072"
                                 y3="0.184448"
                                 z3="-0.251016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.196155"
                                 y3="0.376409"
                                 z3="0.032992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.753162"
                                 y3="0.407204"
                                 z3="0.64105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.625964"
                                 y3="0.728242"
                                 z3="0.056545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.163119"
                                 y3="0.598978"
                                 z3="-1.037099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.188511"
                                 y3="0.743376"
                                 z3="0.732849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.805315"
                                 y3="-1.206512"
                                 z3="0.867478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.78523"
                                 y3="-1.34393"
                                 z3="-0.90305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.727337"
                                 y3="-1.614273"
                                 z3="0.93428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.765279"
                                 y3="-1.748054"
                                 z3="-0.836851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.719551"
                                 y3="1.0066"
                                 z3="-1.094649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.739604"
                                 y3="1.141947"
                                 z3="0.676102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.352158"
                                 y3="0.326432"
                                 z3="0.824475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.394896"
                                 y3="0.192637"
                                 z3="-0.947034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.333425"
                                 y3="-0.942306"
                                 z3="-0.967529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.357649"
                                 y3="-0.81377"
                                 z3="0.803555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.234581"
                                 y3="-2.057512"
                                 z3="1.011661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.287592"
                                 y3="-2.180491"
                                 z3="-0.741164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.314497"
                                 y3="1.521304"
                                 z3="0.641479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.231522"
                                 y3="1.426125"
                                 z3="-1.134492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.587827"
                                 y3="-1.699665"
                                 z3="0.169329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.929548"
                                 y3="-0.522509"
                                 z3="-1.078811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.482117"
                                 y3="1.204599"
                                 z3="-0.039048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.724379"
                                 y3="-0.093657"
                                 z3="0.556607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.626172"
                                 y3="1.099642"
                                 z3="1.483016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.322275"
                                 y3="-0.148927"
                                 z3="0.129763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.13849999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,11-13H,1,3-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,14,1/CRV:1.3,2.3,11.3,12.3,13.3,14.1/rA:36O1CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6480532 0.1108261 0.1074541</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= 8256 NPrTT= 40830 LenC2= 6562 LenP2D= 20980.</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= 184 RedAO= T EigKep= 1.32D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 170 170 170 170 170 MxSgAt= 36 MxSgA2= 36.</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">-582.597371489175</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.718299392115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120927902939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.797228592724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078929200609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.517165884209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.280062708516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.689265365330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.172099481121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.940290185454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.251024820124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.948113942132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007823756678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949066571280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000952629148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949154988812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088417532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949157032586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002043774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949277787840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120755254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949277725917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000061923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949277844331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949277874688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949277883659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949277884207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.949277884214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-582.949277884</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.797324561595e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.885865729580e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.570749535760e+02</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=148137140.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122710 IEndB=      122710 NGot=   939524096 MDV=   794552677</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552677 LenY=   794518380</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=  17020 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523548 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=148024968.</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= 17020 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 7.02D-15 1.00D-09 XBig12= 2.16D+02 8.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 7.02D-15 1.00D-09 XBig12= 5.91D+01 2.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 7.02D-15 1.00D-09 XBig12= 1.93D-01 4.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 3 Test12= 7.02D-15 1.00D-09 XBig12= 8.76D-05 8.32D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 7.02D-15 1.00D-09 XBig12= 3.33D-09 5.17D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.02D-15 1.00D-09 XBig12= 2.05D-13 4.34D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.02D-15 1.00D-09 XBig12= 1.34D-16 1.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 481 with 111 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 148.63 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">205.207 16.742 137.120 -9.364 2.004 103.557</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">264.960 53.964 278.389 -23.932 3.859 184.991</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">PT1439.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-10T10:10:40.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.75561 -9.98048 -9.93961 -9.91917 -9.91662 -9.90347 -9.90305 -9.89854 -9.89576 -9.89395 -9.89254 -9.89212 -9.89137 -9.88850 -0.94364 -0.75743 -0.73610 -0.72125 -0.69838 -0.67075 -0.63828 -0.60031 -0.55886 -0.53806 -0.52371 -0.51765 -0.50308 -0.49227 -0.43891 -0.42802 -0.42499 -0.40935 -0.40790 -0.39035 -0.37924 -0.37323 -0.36014 -0.35893 -0.34924 -0.34559 -0.34309 -0.32954 -0.32128 -0.31629 -0.30186 -0.29864 -0.29374 -0.28530 -0.28391 -0.27836 -0.26918 -0.24616 -0.22025 -0.19966</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.09725 -0.02013 0.00703 0.07527 0.07853 0.08152 0.08968 0.10256 0.10450 0.11428 0.11830 0.12354 0.12980 0.13487 0.14144 0.14491 0.14681 0.15486 0.15744 0.16807 0.17122 0.17676 0.18053 0.18524 0.18819 0.19169 0.19562 0.19612 0.20392 0.22042 0.22489 0.22896 0.23234 0.24115 0.25735 0.26173 0.26240 0.27515 0.28403 0.28967 0.29325 0.29939 0.30102 0.30459 0.30926 0.32407 0.32613 0.32898 0.34700 0.35508 0.35804 0.37059 0.37360 0.38002 0.38186 0.39870 0.40450 0.42535 0.43342 0.43663 0.44284 0.44683 0.45816 0.47950 0.48084 0.49076 0.50173 0.51053 0.51521 0.53962 0.54719 0.55178 0.58364 0.59583 0.61400 0.62616 0.69416 0.72693 0.75704 0.79277 0.82096 0.82942 0.84516 0.86442 0.88220 0.89820 0.91446 0.93408 0.94719 0.96748 0.97202 0.97917 0.99526 1.00849 1.01448 1.02850 1.05802 1.09802 1.10886 1.12074 1.13186 1.15941 1.16316 1.16502 1.16766 1.18672 1.20118 1.22281 1.27028 1.28756 1.31082 1.36149 1.39803 1.44807 1.54019 1.67031 22.35914 22.42367 22.49948 22.51589 22.55812 22.59463 22.62816 22.64069 22.66770 22.68210 22.68691 22.69400 22.70470 41.53059</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.210502 -0.385614 -0.381844 -0.378934 -0.374581 -0.376490 -0.380981 -0.420215 -0.457213 -0.159425 -0.035080 -0.216535 -0.597624 -0.123999 0.195842 0.195237 0.195120 0.193307 0.190050 0.190619 0.191895 0.196845 0.204239 0.205327 0.194786 0.212281 0.224296 0.224258 0.205552 0.198806 0.210301 0.211899 0.271654 0.214099 0.217573 0.155051</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.210502 0.005465 0.006582 0.001735 0.014160 0.033077 0.026086 0.028339 -0.052855 0.050876 0.176819 0.055119 -0.165952 0.031052</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.04192125e+00 -1.48416553e+00 -1.75840570e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.05206857e+02 1.67422616e+01 1.37120407e+02 -9.36376495e+00 2.00350232e+00 1.03557176e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,14,1/CRV:1.3,2.3,11.3,12.3,13.3,14.1/rA:36O1CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
