<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000014245</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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="C"
                        id="a1"
                        x3="-1.1374"
                        y3="0.2046"
                        z3="0.0316"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.5600"
                        y3="-0.3534"
                        z3="-0.0058"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.0986"
                        y3="-0.9163"
                        z3="-0.0025"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.5952"
                        y3="0.7601"
                        z3="-0.0129"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.2664"
                        y3="-0.3730"
                        z3="-0.0035"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.3830"
                        y3="0.0692"
                        z3="-0.0037"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.7418"
                        y3="0.6088"
                        z3="-0.0033"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.0019"
                        y3="0.8108"
                        z3="0.9365"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.9845"
                        y3="0.8764"
                        z3="-0.8230"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.7295"
                        y3="-0.9986"
                        z3="0.8640"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.6945"
                        y3="-0.9724"
                        z3="-0.9005"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.2320"
                        y3="-1.5728"
                        z3="0.8653"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.2453"
                        y3="-1.5324"
                        z3="-0.8973"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.6050"
                        y3="0.3387"
                        z3="-0.0381"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.5087"
                        y3="1.3817"
                        z3="0.8841"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.4737"
                        y3="1.4035"
                        z3="-0.8903"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.4339"
                        y3="-0.0787"
                        z3="-0.4990"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.0968"
                        y3="0.7688"
                        z3="1.0193"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.7802"
                        y3="1.5672"
                        z3="-0.5297"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
               </bondArray>
               <formula concise="C 7 H 12"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.0749</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/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,7,2,6,1,5,3/CRV:4.2,6.2/rA:19CCCCC2C2CHHHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s4;s7;s7;s7;/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-1712.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=000014245.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000014245</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">2 3 8 9 4 10 11 5 12 13 14 15 16 6 7 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.5286 1.5286 1.0976 1.0977 1.5204 1.0962 1.0962 1.4691 1.0963 1.0963 1.0945 1.0948 1.0948 1.201 1.462 1.0942 1.0942 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">2 2 2 3 3 8 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 14 14 15 6 6 6 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">3 8 9 8 9 9 4 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">111.36 109.6749 109.5107 109.8457 109.6779 106.6571 111.496 109.8379 109.894 109.2384 109.0379 107.2347 111.1148 109.8014 109.8387 109.5754 109.3666 107.0544 110.2625 110.991 111.0139 108.0821 108.0721 108.3129 110.844 110.8392 110.8414 108.0606 108.0714 108.0684</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">3 5 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">5 6 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">6 7 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1027</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9596</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0131</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9275</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">3 3 3 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">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 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">-178.343 60.4216 -57.3225 59.8563 -61.3792 -179.1232 -56.8652 -178.1006 64.1554 178.4458 -60.1702 57.2994 -59.8526 61.5313 179.0009 57.0654 178.4493 -64.0811 -179.9061 -60.1695 60.3549 -58.3223 61.4143 -178.0613 58.5751 178.3117 -61.1639 -152.3737 87.6432 -32.3488 86.1134 -33.8696 -153.8616 -30.9209 -150.9039 89.1041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">98</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">114</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">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 2211 NPrTT= 10914 LenC2= 2102 LenP2D= 7569.</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= 94 RedAO= T EigKep= 1.63D-03 NBF= 94</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94</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 98</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="51">0.00221 0.00317 0.00387 0.00494 0.02007 0.02945 0.03474 0.03565 0.03589 0.03650 0.04682 0.04746 0.04915 0.05245 0.05548 0.05609 0.06979 0.07915 0.08226 0.08455 0.11532 0.12158 0.12250 0.12860 0.15918 0.15967 0.16015 0.16287 0.16482 0.16619 0.20473 0.21708 0.23601 0.28639 0.29817 0.31524 0.33477 0.33930 0.33965 0.34093 0.34105 0.34162 0.34190 0.34268 0.34307 0.34344 0.34349 0.34673 0.35072 0.36780 1.00119</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.55804010D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00146791 0.00000252 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000178 0.00000105 0.00000105</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="88">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="88">2.91938 2.93867 2.09271 2.09278 2.91712 2.09637 2.09638 2.78821 2.09644 2.09638 2.08901 2.09050 2.09054 2.33378 2.78265 2.08964 2.08962 2.08975 1.95847 1.91745 1.91726 1.90379 1.90371 1.86050 1.96875 1.90653 1.90657 1.91180 1.91165 1.85507 1.98215 1.90133 1.90109 1.91097 1.91144 1.85232 1.94572 1.93750 1.93754 1.88130 1.88127 1.87771 1.94117 1.94200 1.94078 1.87939 1.87857 1.87895 3.12889 3.14492 3.13587 3.14910 -3.13875 1.01395 -1.00842 1.02338 -1.10710 -3.12948 -1.01792 3.13478 1.11240 3.14153 -1.00689 1.00635 -1.01279 1.12196 3.13520 1.01297 -3.13546 -1.12222 -3.13946 -1.04174 1.04601 -1.01195 1.08578 -3.10966 1.01626 3.11399 -1.08146 -2.66170 1.52452 -0.56966 1.49315 -0.60381 -2.69799 -0.53539 -2.63235 1.55665</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="88">0.00004 0.00000 0.00006 0.00006 -0.00003 0.00007 0.00007 0.00002 0.00006 0.00004 0.00004 0.00007 0.00007 0.00044 0.00006 0.00004 0.00006 0.00005 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00005 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00005 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00008 -0.00013 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="88">-0.00001 -0.00013 0.00016 0.00014 -0.00010 0.00014 0.00016 0.00007 0.00015 0.00014 0.00010 0.00015 0.00014 0.00029 0.00008 0.00013 0.00016 0.00010 -0.00020 0.00007 0.00009 -0.00003 -0.00001 0.00009 -0.00044 0.00017 0.00012 0.00006 0.00003 0.00009 -0.00014 0.00015 0.00005 0.00004 -0.00012 0.00003 -0.00027 -0.00001 -0.00009 0.00013 0.00017 0.00009 -0.00017 0.00017 -0.00007 0.00001 0.00005 0.00002 0.00054 -0.00028 -0.00087 -0.00423 0.00095 0.00104 0.00077 0.00107 0.00117 0.00089 0.00086 0.00096 0.00068 -0.00035 -0.00028 -0.00013 -0.00041 -0.00034 -0.00019 -0.00032 -0.00025 -0.00010 0.00020 0.00018 0.00022 0.00017 0.00014 0.00019 0.00033 0.00030 0.00035 -0.00037 -0.00017 0.00071 0.00041 0.00060 0.00148 0.00022 0.00042 0.00130</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="88">0.00011 0.00017 0.00000 0.00003 0.00004 0.00006 0.00003 -0.00006 0.00001 0.00000 0.00001 0.00003 0.00004 0.00009 0.00005 0.00000 -0.00002 0.00003 -0.00006 0.00008 0.00009 -0.00004 -0.00004 -0.00004 0.00029 -0.00010 -0.00004 -0.00009 -0.00001 -0.00007 0.00013 -0.00023 -0.00014 0.00023 0.00002 -0.00002 0.00001 0.00006 0.00019 -0.00008 -0.00015 -0.00006 0.00004 0.00002 0.00011 -0.00011 -0.00004 -0.00003 0.00035 -0.00011 0.00005 -0.00030 -0.00185 -0.00186 -0.00170 -0.00182 -0.00183 -0.00167 -0.00188 -0.00188 -0.00172 -0.00004 0.00018 -0.00005 0.00000 0.00021 -0.00001 -0.00009 0.00012 -0.00011 -0.00053 -0.00058 -0.00049 -0.00053 -0.00058 -0.00048 -0.00067 -0.00072 -0.00062 -0.00152 -0.00138 -0.00140 -0.00146 -0.00132 -0.00134 -0.00148 -0.00134 -0.00136</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="88">0.00010 0.00004 0.00016 0.00017 -0.00007 0.00020 0.00018 0.00001 0.00017 0.00014 0.00011 0.00018 0.00019 0.00038 0.00012 0.00013 0.00015 0.00013 -0.00025 0.00016 0.00018 -0.00007 -0.00005 0.00005 -0.00015 0.00007 0.00008 -0.00003 0.00001 0.00003 -0.00001 -0.00008 -0.00009 0.00027 -0.00010 0.00001 -0.00026 0.00005 0.00010 0.00005 0.00003 0.00003 -0.00013 0.00018 0.00005 -0.00010 0.00001 -0.00001 0.00090 -0.00039 -0.00082 -0.00452 -0.00091 -0.00082 -0.00093 -0.00075 -0.00066 -0.00078 -0.00101 -0.00092 -0.00104 -0.00038 -0.00010 -0.00018 -0.00041 -0.00012 -0.00020 -0.00041 -0.00013 -0.00021 -0.00034 -0.00041 -0.00026 -0.00036 -0.00043 -0.00029 -0.00034 -0.00041 -0.00027 -0.00189 -0.00156 -0.00069 -0.00105 -0.00072 0.00015 -0.00126 -0.00093 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="88">2.91948 2.93870 2.09288 2.09295 2.91705 2.09657 2.09656 2.78823 2.09661 2.09652 2.08911 2.09068 2.09072 2.33416 2.78278 2.08977 2.08976 2.08988 1.95821 1.91760 1.91744 1.90371 1.90366 1.86055 1.96860 1.90660 1.90665 1.91176 1.91166 1.85509 1.98214 1.90126 1.90099 1.91124 1.91135 1.85233 1.94546 1.93756 1.93764 1.88136 1.88130 1.87775 1.94104 1.94218 1.94083 1.87929 1.87858 1.87894 3.12979 3.14453 3.13505 3.14457 -3.13966 1.01314 -1.00936 1.02263 -1.10776 -3.13025 -1.01894 3.13386 1.11136 3.14115 -1.00700 1.00616 -1.01320 1.12184 3.13500 1.01256 -3.13559 -1.12243 -3.13980 -1.04214 1.04574 -1.01232 1.08534 -3.10996 1.01591 3.11357 -1.08173 -2.66359 1.52296 -0.57036 1.49210 -0.60453 -2.69785 -0.53665 -2.63328 1.55659</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">0.000439 0.000057 0.005522 0.001468</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">-6.004389e-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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">2 3 8 9 4 10 11 5 12 13 14 15 16 6 7 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.5449 1.5551 1.1074 1.1075 1.5437 1.1094 1.1094 1.4755 1.1094 1.1094 1.1055 1.1062 1.1063 1.235 1.4725 1.1058 1.1058 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">2 2 2 3 3 8 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 14 14 15 6 6 6 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">3 8 9 8 9 9 4 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">112.212 109.8615 109.8507 109.0789 109.0746 106.5989 112.8011 109.236 109.2384 109.5378 109.5295 106.2876 113.5691 108.9384 108.9243 109.4905 109.5177 106.1304 111.4815 111.0108 111.0128 107.7907 107.7889 107.5851 111.2209 111.2684 111.1987 107.6813 107.6344 107.6562</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A31 A32 A33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">3 5 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">5 6 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">6 7 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.2724</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1907</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6723</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">3 3 3 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">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 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">-179.8371 58.0953 -57.7784 58.6354 -63.4322 -179.3058 -58.3227 179.6097 63.736 179.9966 -57.6908 57.6593 -58.0289 64.2838 179.6339 58.0388 -179.6486 -64.2985 -179.8781 -59.687 59.9318 -57.9806 62.2105 -178.1707 58.2272 178.4183 -61.9629 -152.5043 87.3485 -32.6392 85.5512 -34.596 -154.5836 -30.6755 -150.8227</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="C"
                                 id="a1"
                                 x3="-1.1374"
                                 y3="0.2046"
                                 z3="0.0316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.5600"
                                 y3="-0.3534"
                                 z3="-0.0058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.0986"
                                 y3="-0.9163"
                                 z3="-0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.5952"
                                 y3="0.7601"
                                 z3="-0.0129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.2664"
                                 y3="-0.3730"
                                 z3="-0.0035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.3830"
                                 y3="0.0692"
                                 z3="-0.0037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.7418"
                                 y3="0.6088"
                                 z3="-0.0033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.0019"
                                 y3="0.8108"
                                 z3="0.9365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.9845"
                                 y3="0.8764"
                                 z3="-0.8230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.7295"
                                 y3="-0.9986"
                                 z3="0.8640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.6945"
                                 y3="-0.9724"
                                 z3="-0.9005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.2320"
                                 y3="-1.5728"
                                 z3="0.8653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.2453"
                                 y3="-1.5324"
                                 z3="-0.8973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.6050"
                                 y3="0.3387"
                                 z3="-0.0381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.5087"
                                 y3="1.3817"
                                 z3="0.8841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.4737"
                                 y3="1.4035"
                                 z3="-0.8903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.4339"
                                 y3="-0.0787"
                                 z3="-0.4990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.0968"
                                 y3="0.7688"
                                 z3="1.0193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.7802"
                                 y3="1.5672"
                                 z3="-0.5297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.0749</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,7,2,6,1,5,3/CRV:4.2,6.2/rA:19CCCCC2C2CHHHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s4;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 1.528579 0.000000 1.528622 2.524947 0.000000 2.520187 1.520385 3.877710 0.000000 2.472470 3.826451 1.469150 4.991909 0.000000 3.523180 4.961033 2.670122 6.017998 1.200973 0.000000 4.896038 6.374835 4.132143 7.338566 2.662994 1.462021 0.000000 1.097580 2.161242 2.163457 2.762089 2.725833 3.590473 4.840115 0.000000 1.097741 2.159265 2.161438 2.735972 2.701690 3.558494 4.804314 1.760808 0.000000 2.162259 1.096159 2.771142 2.147421 4.136562 5.294408 6.724111 2.502756 3.067021 0.000000 2.163030 1.096239 2.747408 2.144913 4.105194 5.260246 6.688133 3.069082 2.519557 1.765042 0.000000 2.161933 2.768634 1.096296 4.186260 2.107021 3.207733 4.615726 2.505866 3.068419 2.562658 3.089083 0.000000 2.162375 2.746388 1.096251 4.154461 2.104358 3.204934 4.613127 3.070155 2.520765 3.091661 2.512407 1.763113 0.000000 3.470892 2.159183 4.678027 1.094490 5.914478 6.993279 8.351242 3.762320 3.743422 2.473794 2.472393 4.857272 4.821434 0.000000 2.781256 2.168531 4.206619 1.094750 5.164144 6.101063 7.345380 2.571521 3.088868 2.504673 3.064230 4.412050 4.723891 1.772054 0.000000 2.783084 2.168844 4.190580 1.094786 5.139155 6.071849 7.313122 3.130222 2.545286 3.066184 2.500431 4.738049 4.363728 1.771972 1.774879 0.000000 5.603675 7.016648 4.635908 8.087418 3.219501 2.115038 1.094247 5.692082 5.511465 7.349713 7.195414 5.085693 4.915974 9.060263 8.193328 8.054823 0.000000 5.356372 6.828115 4.635193 7.760952 3.218849 2.114966 1.094228 5.099545 5.406039 7.053098 7.269055 4.923953 5.274724 8.776355 7.631353 7.833383 1.771194 0.000000 5.133666 6.645398 4.635817 7.437407 3.218766 2.114911 1.094122 5.058692 4.823442 7.134558 6.964826 5.282364 5.093849 8.488961 7.427066 7.264702 1.771229 1.771180 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.4466154 0.8071319 0.7671820</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="67">0.04441 0.04748 0.08617 0.09320 0.10890 0.12608 0.13480 0.15160 0.16062 0.17136 0.18300 0.18613 0.19534 0.19795 0.20619 0.20772 0.20982 0.24487 0.25135 0.25262 0.25674 0.26082 0.27607 0.28191 0.30243 0.30345 0.31116 0.33016 0.34986 0.37122 0.38973 0.42050 0.43172 0.47740 0.48349 0.50663 0.53655 0.57379 0.61650 0.65806 0.77047 0.87056 0.89123 0.92788 0.95822 0.97236 1.00142 1.02330 1.04450 1.05815 1.05873 1.09888 1.11795 1.13948 1.19755 1.21581 1.23028 1.25489 1.30005 1.41497 22.39315 22.53322 22.60474 22.63507 22.68078 22.68355 22.87926</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="94">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="94">-9.90427 -9.90201 -9.88428 -9.88426 -9.88324 -9.88000 -9.87372 -0.73385 -0.69842 -0.67120 -0.61719 -0.56854 -0.51828 -0.42564 -0.42477 -0.38922 -0.38124 -0.37855 -0.37299 -0.37042 -0.33479 -0.31173 -0.29800 -0.28609 -0.27889 -0.21114 -0.21063 0.04441 0.04748 0.08617 0.09320 0.10890 0.12608 0.13480 0.15160 0.16062 0.17136 0.18300 0.18613 0.19534 0.19795 0.20619 0.20772 0.20982 0.24487 0.25135 0.25262 0.25674 0.26082 0.27607 0.28191 0.30243 0.30345 0.31116 0.33016 0.34986 0.37122 0.38973 0.42050 0.43172 0.47740 0.48349 0.50663 0.53655 0.57379 0.61650 0.65806 0.77047 0.87056 0.89123 0.92788 0.95822 0.97236 1.00142 1.02330 1.04450 1.05815 1.05873 1.09888 1.11795 1.13948 1.19755 1.21581 1.23028 1.25489 1.30005 1.41497 22.39315 22.53322 22.60474 22.63507 22.68078 22.68355 22.87926</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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0.11089 1.48797 -0.05344 0.03658 -0.28814 0.08621 -0.09249 -0.20863 0.06019 -0.28674 -0.40303 -0.19484 -1.22782 0.49498 0.71128 -0.33852 -0.31565 0.06530 -0.03994 -0.14173 2.15855 -0.01439 0.00653 -0.01596 -0.02030 0.05594 0.51307 -1.08859 -0.40053 -0.05648 -0.07385 0.01446 -0.07226 -0.07231 -0.00287 -0.03842 -0.10488</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   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">2   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">3   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">4   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>
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                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</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">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">6   C  1S</scalar>
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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">7   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">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="94">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="94">1   C  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   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="94">1.17428 0.81425 0.72934 0.58903 0.85949 0.87891 0.93144 0.03484 0.11826 0.21831 1.17425 0.81428 0.72635 0.58790 0.86595 0.88726 0.92363 0.05688 0.12420 0.19600 1.17421 0.81423 0.72931 0.62466 0.85604 0.90605 0.94453 0.08058 0.14285 0.21919 1.17422 0.81434 0.72672 0.66995 0.90347 0.89587 0.92400 0.18537 0.17283 0.23043 1.17447 0.81383 0.74245 0.29970 0.93633 0.82934 0.80912 0.03050 0.15070 0.16688 1.17446 0.81384 0.74074 0.31716 0.92985 0.83133 0.81365 0.02703 0.19503 0.21413 1.17415 0.81439 0.72972 0.68814 0.87764 0.93596 0.94689 0.16112 0.20854 0.21971 0.51736 0.27176 0.51719 0.27394 0.51932 0.28068 0.51928 0.28188 0.51377 0.25821 0.51373 0.25941 0.51607 0.26578 0.51536 0.27179 0.51533 0.27179 0.50994 0.24225 0.51002 0.24228 0.51010 0.24223</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0922 0.0655 0.0055</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1132</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-39.2200 -44.1090 -44.1402</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7284 -0.0080 -0.0142</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2698 -1.6193 -1.6505 2.7284 -0.0080 -0.0142</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.4917 -4.3858 0.9257 6.0317 3.7853 -0.1150 3.6566 -1.3388 -0.6993 0.2636</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1709.1995 -177.6748 -78.0321 31.3265 -1.5368 4.4589 -2.0158 3.0645 0.7824 -336.0126 -313.7175 -37.8355 2.3026 -2.6250 0.6137</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.161819"
                                 y3="0.224409"
                                 z3="0.003199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.596088"
                                 y3="-0.349483"
                                 z3="-0.009026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.081105"
                                 y3="-0.893621"
                                 z3="-0.014746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.680226"
                                 y3="0.74933"
                                 z3="0.004531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.30132"
                                 y3="-0.378106"
                                 z3="-0.003702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.452537"
                                 y3="0.068907"
                                 z3="0.004471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.827747"
                                 y3="0.595278"
                                 z3="0.010099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.016223"
                                 y3="0.854195"
                                 z3="0.90239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.013649"
                                 y3="0.88509"
                                 z3="-0.873156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.731071"
                                 y3="-1.014691"
                                 z3="0.868437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.726601"
                                 y3="-0.988167"
                                 z3="-0.906643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.235509"
                                 y3="-1.557721"
                                 z3="0.860398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.233381"
                                 y3="-1.526826"
                                 z3="-0.912818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.69681"
                                 y3="0.315118"
                                 z3="-0.002354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.59004"
                                 y3="1.384409"
                                 z3="0.905815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.588192"
                                 y3="1.408318"
                                 z3="-0.879258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.527732"
                                 y3="-0.108599"
                                 z3="-0.477086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.187426"
                                 y3="0.766633"
                                 z3="1.041609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.889751"
                                 y3="1.557728"
                                 z3="-0.530961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.0749</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,7,2,6,1,5,3/CRV:4.2,6.2/rA:19CCCCC2C2CHHHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s4;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 1.544871 0.000000 1.555075 2.573180 0.000000 2.572531 1.543674 3.956429 0.000000 2.535770 3.897517 1.475459 5.107542 0.000000 3.617700 5.065950 2.710382 6.170394 1.234985 0.000000 5.003336 6.492965 4.182890 7.509556 2.707490 1.472515 0.000000 1.107417 2.185290 2.184135 2.813194 2.776792 3.668138 4.932268 0.000000 1.107454 2.185178 2.184106 2.810587 2.776814 3.667537 4.929832 1.775817 0.000000 2.178659 1.109353 2.795888 2.181512 4.174452 5.365670 6.807851 2.536650 3.097072 0.000000 2.178691 1.109354 2.793397 2.181407 4.172724 5.363861 6.804939 3.097142 2.538586 1.775283 0.000000 2.183765 2.790712 1.109390 4.233328 2.121321 3.256397 4.676373 2.535472 3.094841 2.553973 3.106825 0.000000 2.183555 2.790226 1.109356 4.231212 2.121641 3.256062 4.674170 3.094687 2.535297 3.110242 2.550752 1.773487 0.000000 3.536159 2.203355 4.771366 1.105455 6.038057 7.153589 8.529169 3.828301 3.827381 2.528003 2.529430 4.914781 4.913645 0.000000 2.838410 2.198012 4.283629 1.106243 5.278171 6.249456 7.513228 2.627864 3.170465 2.548510 3.107998 4.462182 4.801029 1.786923 0.000000 2.840362 2.198053 4.283219 1.106264 5.278754 6.250233 7.513198 3.177475 2.627181 3.108065 2.546808 4.802528 4.457685 1.786919 1.785235 0.000000 5.719490 7.143242 4.698021 8.266715 3.272073 2.137718 1.105790 5.793562 5.643686 7.437853 7.320075 5.155316 4.986926 9.246463 8.368973 8.266257 0.000000 5.476014 6.954539 4.700286 7.935729 3.276082 2.138298 1.105778 5.206248 5.543604 7.146237 7.394510 4.999781 5.350073 8.956751 7.803145 8.035032 1.785574 0.000000 5.251802 6.780558 4.695028 7.631829 3.274970 2.137489 1.105848 5.159267 4.961136 7.239540 7.099213 5.353473 5.163381 8.692096 7.618506 7.487541 1.785096 1.785334 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.5800378 0.7721485 0.7363527</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= 93 93 93 93 93 MxSgAt= 19 MxSgA2= 19.</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 2211 NPrTT= 10914 LenC2= 2093 LenP2D= 7513.</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= 94 RedAO= T EigKep= 1.71D-03 NBF= 94</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94</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= 93 93 93 93 93 MxSgAt= 19 MxSgA2= 19.</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">-273.278342867042</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.354173369600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075830502559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.482342522259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128169152658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.481283297250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001059225009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.483978944949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002695647699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.484631779583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000652834634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.484636445472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004665889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.484519924848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000116520624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.484519977161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.484519985196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.484519990493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.484519991698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.484519991736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.484519991734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-273.484519992</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.722912595618e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.170639943822e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.564430327500e+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=10940255.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       46224 IEndB=       46224 NGot=   402653184 MDV=   392636616</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   392636616 LenY=   392627339</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=   4465 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.62911776e-02 2.57562408e-02 2.18211764e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006292429 -0.002142840 -0.000625028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001164917 0.003846123 0.000195705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011145206 0.005492980 0.000170930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006109293 -0.000253811 0.000157106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056193106 -0.027964784 0.000274055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056802514 0.022951488 -0.000022213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002503582 -0.000909246 0.000060997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001503162 0.003276333 0.004995899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001541801 0.003617501 -0.004706979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000308748 -0.006066946 0.005640276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000246963 -0.005855160 -0.005841553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001532714 -0.005163635 0.005580268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001958916 -0.004728868 -0.005857382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008066025 -0.000263090 -0.000123664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017377 0.004983488 0.005360492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000310030 0.004980717 -0.005199930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005422688 -0.003860879 -0.003129450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003394192 0.001497166 0.006411828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001450716 0.006563462 -0.003341358</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056802514</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012299024</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-273.489295902780</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.489313915588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018012808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.489313896329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000019259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.489314003348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.489314004261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.489314004484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.489314004482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.489314004492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-273.489314004</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.718380495315e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.161854901080e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.523103033472e+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=10939206.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       46224 IEndB=       46224 NGot=   402653184 MDV=   392636616</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   392636616 LenY=   392627339</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=   4465 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="94">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="94">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="94">-9.910853 -9.908114 -9.892698 -9.890428 -9.890279 -9.888752 -9.880120 -0.726686 -0.693836 -0.667439 -0.613337 -0.567888 -0.516697 -0.427169 -0.419088 -0.387859 -0.378455 -0.375400 -0.371158 -0.367880 -0.332814 -0.311716 -0.299531 -0.286738 -0.278280 -0.208409 -0.208040 0.031848 0.036227 0.083664 0.087603 0.105363 0.123817 0.134182 0.147819 0.156003 0.166197 0.177386 0.180396 0.188712 0.193451 0.200342 0.201236 0.203332 0.243620 0.246837 0.250524 0.254521 0.254829 0.273056 0.279308 0.298112 0.302481 0.304903 0.330856 0.342925 0.369372 0.390027 0.412457 0.418934 0.467375 0.472195 0.492907 0.519500 0.570144 0.608853 0.657308 0.757443 0.862839 0.877844 0.919423 0.931149 0.968985 0.989710 1.017992 1.040029 1.048343 1.048591 1.088550 1.099803 1.127711 1.160512 1.192522 1.202364 1.253021 1.289232 1.419573 22.381802 22.530043 22.597968 22.625972 22.666068 22.671138 22.849687</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="94">15.958067 15.957321 15.951190 15.959022 15.958472 15.956243 15.957738 1.387695 1.532052 1.406717 1.594651 1.498806 1.245762 1.357786 0.841989 1.286855 1.043635 0.941143 0.972132 0.958851 1.129400 1.053681 1.338708 1.195450 1.037422 1.224289 1.173949 1.415430 1.359063 1.036706 1.079587 1.032350 0.879186 1.014554 1.056351 1.253009 1.084850 1.147201 0.827187 1.133646 1.174143 1.134309 1.123470 1.090815 1.599280 1.475261 1.649488 1.280118 1.243192 1.545333 1.208425 1.448491 1.100607 1.449617 1.292370 1.654299 1.430953 1.198238 1.559467 2.283075 2.467435 1.343590 2.435395 2.029108 1.435757 1.834435 1.824967 2.171748 3.089141 3.202035 3.323375 3.434243 3.029120 3.245257 2.422938 2.736730 2.522082 2.522742 2.578488 2.600849 2.522574 2.751532 3.478794 2.864541 2.581746 2.644680 2.710938 57.384827 57.410930 57.400921 57.390031 57.371273 57.377761 57.442821</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.718380495315D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT272.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-20T09:12:11.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.348143 -0.356694 -0.491652 -0.697203 0.046671 -0.057235 -0.756267 0.210882 0.208864 0.200006 0.198836 0.228017 0.226859 0.218149 0.212846 0.212877 0.247812 0.247700 0.247675</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="22">-9.88875 -9.88012 -0.72669 -0.69384 -0.66744 -0.61334 -0.56789 -0.51670 -0.42717 -0.41909 -0.38786 -0.37845 -0.37540 -0.37116 -0.36788 -0.33281 -0.31172 -0.29953 -0.28674 -0.27828 -0.20841 -0.20804</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="67">0.03185 0.03623 0.08366 0.08760 0.10536 0.12382 0.13418 0.14782 0.15600 0.16620 0.17739 0.18040 0.18871 0.19345 0.20034 0.20124 0.20333 0.24362 0.24684 0.25052 0.25452 0.25483 0.27306 0.27931 0.29811 0.30248 0.30490 0.33086 0.34293 0.36937 0.39003 0.41246 0.41893 0.46738 0.47220 0.49291 0.51950 0.57014 0.60885 0.65731 0.75744 0.86284 0.87784 0.91942 0.93115 0.96899 0.98971 1.01799 1.04003 1.04834 1.04859 1.08855 1.09980 1.12771 1.16051 1.19252 1.20236 1.25302 1.28923 1.41957 22.38180 22.53004 22.59797 22.62597 22.66607 22.67114 22.84969</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="94">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="94">-9.91085 -9.90811 -9.89270 -9.89043 -9.89028 -9.88875 -9.88012 -0.72669 -0.69384 -0.66744 -0.61334 -0.56789 -0.51670 -0.42717 -0.41909 -0.38786 -0.37845 -0.37540 -0.37116 -0.36788 -0.33281 -0.31172 -0.29953 -0.28674 -0.27828 -0.20841 -0.20804 0.03185 0.03623 0.08366 0.08760 0.10536 0.12382 0.13418 0.14782 0.15600 0.16620 0.17739 0.18040 0.18871 0.19345 0.20034 0.20124 0.20333 0.24362 0.24684 0.25052 0.25452 0.25483 0.27306 0.27931 0.29811 0.30248 0.30490 0.33086 0.34293 0.36937 0.39003 0.41246 0.41893 0.46738 0.47220 0.49291 0.51950 0.57014 0.60885 0.65731 0.75744 0.86284 0.87784 0.91942 0.93115 0.96899 0.98971 1.01799 1.04003 1.04834 1.04859 1.08855 1.09980 1.12771 1.16051 1.19252 1.20236 1.25302 1.28923 1.41957 22.38180 22.53004 22.59797 22.62597 22.66607 22.67114 22.84969</array>
                        <matrix cols="94"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="94">0.00111 -0.00005 -0.00117 0.57626 -0.16878 0.00128 0.00028 -0.07416 0.02583 0.00905 0.04984 0.05054 0.06316 0.00298 -0.00002 -0.00487 0.00863 0.00005 0.00667 -0.00005 0.00424 0.00002 0.00892 -0.01607 0.00002 0.01325 -0.00017 -0.03409 -0.00044 0.01370 0.00288 -0.02113 0.02248 -0.05353 0.03408 0.00027 0.02483 0.01843 0.00062 -0.00040 -0.00290 0.00148 0.00477 0.00882 -0.00026 0.00815 -0.00006 -0.00015 -0.00044 -0.00727 0.00006 0.01210 -0.00110 -0.01438 0.00013 -0.02409 -0.02985 -0.00026 0.02064 -0.03828 0.04079 -0.00124 -0.03584 -0.02120 -0.00034 0.00536 -0.00683 0.03848 -0.06266 -0.01289 -0.01391 0.00150 0.10392 0.06729 0.00046 0.01885 -0.00043 0.00089 0.01042 -0.00006 0.00012 -0.00012 0.03027 -0.01429 -0.00989 -0.00164 0.02289 -0.36302 -0.91651 0.44943 0.80666 1.08371 0.32356 0.00482 0.00088 -0.00002 -0.00081 0.41648 -0.12189 0.00096 0.00025 -0.09298 0.03241 0.01140 0.06278 0.06393 0.08011 0.00379 -0.00002 -0.00630 0.01097 0.00006 0.00847 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                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="94">1.17433 0.81426 0.72812 0.60534 0.84781 0.87112 0.92661 0.03832 0.12162 0.21762 1.17431 0.81430 0.72477 0.60564 0.85447 0.87959 0.91695 0.05531 0.12975 0.18529 1.17425 0.81426 0.72724 0.63822 0.84694 0.89864 0.93792 0.07611 0.14966 0.20777 1.17426 0.81437 0.72495 0.68498 0.89334 0.88895 0.91762 0.18345 0.17808 0.23220 1.17451 0.81391 0.74472 0.32604 0.92388 0.81978 0.80010 0.02188 0.16112 0.17802 1.17450 0.81391 0.74307 0.34588 0.91750 0.81708 0.80636 0.01947 0.19750 0.22231 1.17418 0.81441 0.72796 0.69826 0.86862 0.93038 0.94111 0.15992 0.21080 0.22156 0.51313 0.28166 0.51312 0.28205 0.51390 0.29253 0.51390 0.29263 0.50835 0.26984 0.50835 0.26980 0.51128 0.27253 0.51074 0.27784 0.51073 0.27786 0.50539 0.24860 0.50556 0.24856 0.50549 0.24864</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.345147 -0.340383 -0.471019 -0.692198 0.036029 -0.057589 -0.747197 0.205207 0.204832 0.193568 0.193466 0.221805 0.221849 0.216184 0.211422 0.211410 0.246012 0.245880 0.245869</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.79177678e-02 3.97230818e-02 -2.30085832e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0964 0.1010 -0.0058</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1397</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-38.5189 -44.3080 -44.4932</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7347 0.0245 0.0049</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.9211 -1.8680 -2.0532 2.7347 0.0245 0.0049</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">48.9865 -4.3896 0.9094 5.3408 5.2314 -0.0039 3.2763 -1.3050 -0.7093 0.3157</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1765.4566 -177.2303 -79.4328 33.7840 -1.9836 6.2044 -2.5623 2.5734 0.1819 -349.0627 -329.2867 -37.8200 2.0469 -2.9926 1.2378</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">-273.489314</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.216E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.673E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.9152783,-1.3887996,-1.5264787,2.0331915,0.0182095,0.0036725</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H12)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0379178 0.0397231 -0.0023009</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.16181935"
                        y3="0.22440908"
                        z3="0.00319947">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012400 0.000010090 -0.000000779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000030047 0.000001210 -0.000008272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009459 0.000015527 0.000086654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000076091 -0.000034145 0.000013894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000407541 -0.000102348 -0.000058912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000389167 0.000052879 -0.000134987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000031958 0.000053844 0.000091868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000020145 0.000030543 0.000052948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000026757 0.000037912 -0.000047943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000014577 -0.000045468 0.000056102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020044 -0.000028388 -0.000060411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000036089 -0.000040034 0.000033721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009684 -0.000007143 -0.000051921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000027388 -0.000043615 -0.000003121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001271 0.000033048 0.000065792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000483 0.000050896 -0.000047537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000011959 -0.000042804 -0.000011836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000051358 0.000015094 0.000042319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003554 0.000042901 -0.000017581</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.59608776"
                        y3="-0.34948254"
                        z3="-0.0090262"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.08110522"
                        y3="-0.89362142"
                        z3="-0.01474612"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.68022621"
                        y3="0.7493297"
                        z3="0.00453099"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.30132024"
                        y3="-0.37810612"
                        z3="-0.0037023"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.45253715"
                        y3="0.06890657"
                        z3="0.00447086"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.82774731"
                        y3="0.59527781"
                        z3="0.0100995"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.01622296"
                        y3="0.8541953"
                        z3="0.90238964"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.01364874"
                        y3="0.88509013"
                        z3="-0.87315641"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.73107102"
                        y3="-1.01469056"
                        z3="0.86843693"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.72660063"
                        y3="-0.98816719"
                        z3="-0.90664266"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.23550898"
                        y3="-1.55772087"
                        z3="0.8603983"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.23338121"
                        y3="-1.52682634"
                        z3="-0.91281842"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.69681018"
                        y3="0.31511839"
                        z3="-0.00235371"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.59003962"
                        y3="1.38440934"
                        z3="0.90581543"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.58819213"
                        y3="1.40831805"
                        z3="-0.87925812"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.52773204"
                        y3="-0.10859941"
                        z3="-0.4770856"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.18742633"
                        y3="0.76663251"
                        z3="1.04160933"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.88975094"
                        y3="1.55772759"
                        z3="-0.53096091"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.0749</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,7,2,6,1,5,3/CRV:4.2,6.2/rA:19CCCCC2C2CHHHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s4;s7;s7;s7;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000014245</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">51</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H12)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="C"
                        id="a1"
                        x3="-1.16182"
                        y3="0.22441"
                        z3="0.0032"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.59609"
                        y3="-0.34948"
                        z3="-0.00903"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.08111"
                        y3="-0.89362"
                        z3="-0.01475"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.68023"
                        y3="0.74933"
                        z3="0.00453"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.30132"
                        y3="-0.37811"
                        z3="-0.0037"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.45254"
                        y3="0.06891"
                        z3="0.00447"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.82775"
                        y3="0.59528"
                        z3="0.0101"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.01622"
                        y3="0.8542"
                        z3="0.90239"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.01365"
                        y3="0.88509"
                        z3="-0.87316"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.73107"
                        y3="-1.01469"
                        z3="0.86844"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.7266"
                        y3="-0.98817"
                        z3="-0.90664"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.23551"
                        y3="-1.55772"
                        z3="0.8604"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.23338"
                        y3="-1.52683"
                        z3="-0.91282"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.69681"
                        y3="0.31512"
                        z3="-0.00235"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.59004"
                        y3="1.38441"
                        z3="0.90582"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.58819"
                        y3="1.40832"
                        z3="-0.87926"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.52773"
                        y3="-0.1086"
                        z3="-0.47709"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.18743"
                        y3="0.76663"
                        z3="1.04161"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.88975"
                        y3="1.55773"
                        z3="-0.53096"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
               </bondArray>
               <formula concise="C 7 H 12"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.0749</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/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,7,2,6,1,5,3/CRV:4.2,6.2/rA:19CCCCC2C2CHHHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s4;s7;s7;s7;/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-2125.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=000014245-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000014245</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000406 0.000087 0.040579 0.010930</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">-8.558694e-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">264.2172429843</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">27</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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="C"
                                 id="a1"
                                 x3="-1.161819"
                                 y3="0.224409"
                                 z3="0.003199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.596088"
                                 y3="-0.349483"
                                 z3="-0.009026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.081105"
                                 y3="-0.893621"
                                 z3="-0.014746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.680226"
                                 y3="0.74933"
                                 z3="0.004531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.30132"
                                 y3="-0.378106"
                                 z3="-0.003702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.452537"
                                 y3="0.068907"
                                 z3="0.004471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.827747"
                                 y3="0.595278"
                                 z3="0.010099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.016223"
                                 y3="0.854195"
                                 z3="0.90239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.013649"
                                 y3="0.88509"
                                 z3="-0.873156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.731071"
                                 y3="-1.014691"
                                 z3="0.868437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.726601"
                                 y3="-0.988167"
                                 z3="-0.906643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.235509"
                                 y3="-1.557721"
                                 z3="0.860398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.233381"
                                 y3="-1.526826"
                                 z3="-0.912818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.69681"
                                 y3="0.315118"
                                 z3="-0.002354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.59004"
                                 y3="1.384409"
                                 z3="0.905815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.588192"
                                 y3="1.408318"
                                 z3="-0.879258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.527732"
                                 y3="-0.108599"
                                 z3="-0.477086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.187426"
                                 y3="0.766633"
                                 z3="1.041609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.889751"
                                 y3="1.557728"
                                 z3="-0.530961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.0749</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,7,2,6,1,5,3/CRV:4.2,6.2/rA:19CCCCC2C2CHHHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s4;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 1.544872 0.000000 1.555074 2.573181 0.000000 2.572531 1.543674 3.956429 0.000000 2.535769 3.897517 1.475458 5.107542 0.000000 3.617700 5.065950 2.710382 6.170394 1.234985 0.000000 5.003335 6.492965 4.182889 7.509555 2.707490 1.472515 0.000000 1.107417 2.185290 2.184135 2.813194 2.776792 3.668137 4.932268 0.000000 1.107453 2.185178 2.184106 2.810587 2.776814 3.667537 4.929832 1.775817 0.000000 2.178660 1.109353 2.795888 2.181513 4.174451 5.365670 6.807851 2.536650 3.097072 0.000000 2.178691 1.109354 2.793397 2.181407 4.172724 5.363861 6.804939 3.097142 2.538586 1.775284 0.000000 2.183765 2.790711 1.109390 4.233328 2.121321 3.256397 4.676373 2.535472 3.094840 2.553973 3.106826 0.000000 2.183554 2.790226 1.109356 4.231212 2.121640 3.256062 4.674170 3.094686 2.535297 3.110242 2.550752 1.773486 0.000000 3.536159 2.203355 4.771366 1.105455 6.038056 7.153589 8.529169 3.828301 3.827380 2.528003 2.529430 4.914781 4.913644 0.000000 2.838410 2.198012 4.283629 1.106242 5.278170 6.249456 7.513228 2.627865 3.170465 2.548510 3.107997 4.462182 4.801029 1.786923 0.000000 2.840362 2.198053 4.283219 1.106263 5.278753 6.250232 7.513198 3.177475 2.627180 3.108065 2.546808 4.802528 4.457685 1.786919 1.785234 0.000000 5.719489 7.143243 4.698020 8.266715 3.272073 2.137718 1.105790 5.793562 5.643686 7.437853 7.320076 5.155316 4.986926 9.246463 8.368973 8.266257 0.000000 5.476014 6.954539 4.700286 7.935728 3.276082 2.138298 1.105778 5.206247 5.543603 7.146237 7.394510 4.999781 5.350072 8.956750 7.803145 8.035031 1.785574 0.000000 5.251802 6.780559 4.695028 7.631829 3.274970 2.137489 1.105848 5.159267 4.961136 7.239540 7.099213 5.353473 5.163381 8.692096 7.618506 7.487541 1.785096 1.785334 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H12</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="C"
                                 id="a1"
                                 x3="1.034141"
                                 y3="-0.190298"
                                 z3="0.002343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.470783"
                                 y3="0.377752"
                                 z3="-0.000318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.041921"
                                 y3="0.932349"
                                 z3="-0.001107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.550353"
                                 y3="-0.725633"
                                 z3="-0.000984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.426477"
                                 y3="0.422472"
                                 z3="0.001246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.579541"
                                 y3="-0.01983"
                                 z3="0.001933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.956921"
                                 y3="-0.540517"
                                 z3="-0.001274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.88493"
                                 y3="-0.831993"
                                 z3="0.892475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.884226"
                                 y3="-0.838032"
                                 z3="-0.883331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.607528"
                                 y3="1.030052"
                                 z3="0.886512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.604946"
                                 y3="1.028385"
                                 z3="-0.888769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.114243"
                                 y3="1.583494"
                                 z3="0.88341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.113983"
                                 y3="1.57742"
                                 z3="-0.890066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.56873"
                                 y3="-0.29559"
                                 z3="-0.000706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.456527"
                                 y3="-1.37288"
                                 z3="0.891226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.456589"
                                 y3="-1.371804"
                                 z3="-0.894007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.653441"
                                 y3="0.173006"
                                 z3="-0.479307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.318466"
                                 y3="-0.724793"
                                 z3="1.027352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.022295"
                                 y3="-1.495037"
                                 z3="-0.555817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.0749</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,7,2,6,1,5,3/CRV:4.2,6.2/rA:19CCCCC2C2CHHHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s4;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.5800380 0.7721486 0.7363527</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= 2211 NPrTT= 10914 LenC2= 2093 LenP2D= 7513.</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= 94 RedAO= T EigKep= 1.71D-03 NBF= 94</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94</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= 92 92 92 92 93 MxSgAt= 19 MxSgA2= 19.</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">-273.300377545347</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.368655518508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068277973161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.487063169032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118407650524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.485125293210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001937875822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.488740485572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003615192362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.489412488764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000672003193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.489417248528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004759764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.489312382266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000104866263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.489312437606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.489312444775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.489312450745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.489312451287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.489312451355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-273.489312451355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-273.489312451</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.718380608188e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.161854937141e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.523103208869e+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=10939366.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       46384 IEndB=       46384 NGot=   402653184 MDV=   392636456</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   392636456 LenY=   392627179</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=   4465 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=    19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     20 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=1111111111111111111</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= 402652896 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=10934703.</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= 4465 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 0 Test12= 3.02D-15 1.67D-09 XBig12= 1.27D+02 6.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 57 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 1 Test12= 3.02D-15 1.67D-09 XBig12= 8.69D+01 2.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 3.02D-15 1.67D-09 XBig12= 2.92D-01 9.15D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 3 Test12= 3.02D-15 1.67D-09 XBig12= 3.18D-05 8.62D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 4 Test12= 3.02D-15 1.67D-09 XBig12= 1.77D-09 6.04D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.02D-15 1.67D-09 XBig12= 3.30D-14 2.63D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.12D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 247 with 60 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 75.38 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">108.495 8.266 62.199 0.021 -0.005 55.451</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">162.606 25.920 98.616 0.001 -0.011 88.527</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">PT270.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-20T09:13:24.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="27">-9.91085 -9.90811 -9.89270 -9.89043 -9.89028 -9.88875 -9.88012 -0.72669 -0.69384 -0.66744 -0.61334 -0.56789 -0.51670 -0.42717 -0.41909 -0.38786 -0.37845 -0.37540 -0.37116 -0.36788 -0.33281 -0.31172 -0.29953 -0.28674 -0.27828 -0.20841 -0.20804</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="67">0.03185 0.03623 0.08366 0.08760 0.10536 0.12382 0.13418 0.14782 0.15600 0.16620 0.17739 0.18040 0.18871 0.19345 0.20034 0.20124 0.20333 0.24362 0.24684 0.25052 0.25452 0.25483 0.27306 0.27931 0.29811 0.30248 0.30490 0.33086 0.34293 0.36937 0.39003 0.41246 0.41893 0.46738 0.47220 0.49291 0.51950 0.57015 0.60885 0.65731 0.75744 0.86284 0.87784 0.91942 0.93115 0.96899 0.98971 1.01799 1.04003 1.04834 1.04859 1.08855 1.09980 1.12771 1.16051 1.19252 1.20236 1.25302 1.28923 1.41957 22.38180 22.53004 22.59797 22.62597 22.66607 22.67114 22.84969</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">-0.345149 -0.340374 -0.471016 -0.692201 0.036027 -0.057588 -0.747199 0.205207 0.204832 0.193566 0.193465 0.221803 0.221849 0.216184 0.211423 0.211409 0.246012 0.245880 0.245870</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">0.064890 0.046657 -0.027364 -0.053185 0.036027 -0.057588 -0.009437</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.77568502e-02 -3.98473367e-02 -2.81806405e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.08494781e+02 8.26618571e+00 6.21989131e+01 2.09722206e-02 -5.30737768e-03 5.54510153e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-55.1881 -11.1039 -9.1644 -0.0006 -0.0005 0.0006 14.8565 61.8277 72.1409</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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               </property>
               <property>
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                        <array dataType="xsd:double" id="a1.29" size="3">-0.000016672 -0.000036469 -0.000061156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000051068 -0.000022156 0.000031924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000014018 -0.000015247 -0.000051108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000027567 -0.000043907 -0.000003471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005226 0.000042025 0.000067151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000008337 0.000038291 -0.000046700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000012534 -0.000042846 -0.000012515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000051049 0.000013766 0.000042131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000004007 0.000044278 -0.000016877</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.596088"
                        y3="-0.349483"
                        z3="-0.009026"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.081105"
                        y3="-0.893621"
                        z3="-0.014746"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.680226"
                        y3="0.74933"
                        z3="0.004531"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.30132"
                        y3="-0.378106"
                        z3="-0.003702"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.452537"
                        y3="0.068907"
                        z3="0.004471"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.827747"
                        y3="0.595278"
                        z3="0.010099"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.016223"
                        y3="0.854195"
                        z3="0.90239"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.013649"
                        y3="0.88509"
                        z3="-0.873156"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.731071"
                        y3="-1.014691"
                        z3="0.868437"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.726601"
                        y3="-0.988167"
                        z3="-0.906643"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.235509"
                        y3="-1.557721"
                        z3="0.860398"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.233381"
                        y3="-1.526826"
                        z3="-0.912818"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.69681"
                        y3="0.315118"
                        z3="-0.002354"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.59004"
                        y3="1.384409"
                        z3="0.905815"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.588192"
                        y3="1.408318"
                        z3="-0.879258"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.527732"
                        y3="-0.108599"
                        z3="-0.477086"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.187426"
                        y3="0.766633"
                        z3="1.041609"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.889751"
                        y3="1.557728"
                        z3="-0.530961"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.0749</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,7,2,6,1,5,3/CRV:4.2,6.2/rA:19CCCCC2C2CHHHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s4;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
