<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078962</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="0.9069"
                        y3="0.3388"
                        z3="-0.7919"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.9071"
                        y3="-0.8550"
                        z3="0.1033"/>
                  <atom elementType="C" id="a3" x3="0.9064" y3="0.5171" z3="0.6894"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.2029"
                        y3="-0.0005"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5057"
                        y3="0.5491"
                        z3="-1.2857"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5053"
                        y3="-1.3882"
                        z3="0.1669"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5065"
                        y3="0.8387"
                        z3="1.1184"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.7396"
                        y3="0.6043"
                        z3="-1.4125"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.7400"
                        y3="-1.5248"
                        z3="0.1842"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.7387"
                        y3="0.9225"
                        z3="1.2296"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.2926"
                        y3="-0.0010"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.7271"
                        y3="-0.0505"
                        z3="-2.1734"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.7280"
                        y3="1.6049"
                        z3="-1.4660"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.7272"
                        y3="-1.8574"
                        z3="1.1299"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.7267"
                        y3="-2.0725"
                        z3="-0.6574"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.7287"
                        y3="1.9071"
                        z3="1.0428"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.7284"
                        y3="0.4669"
                        z3="2.1229"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
               </bondArray>
               <formula concise="C 7 H 10"/>
               <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/C7H10/c1-4-2-6-5(1)7(6)3-4/h4-7H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17CCCCCCCHHHHHHHHHH/rB:s1;s1s2;;s1s4;s2s4;s3s4;s1;s2;s3;s4;s5;s5;s6;s6;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-5939.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=000078962.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">000078962</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">2 3 5 8 3 6 9 7 10 5 6 7 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.4922 1.492 1.5111 1.0719 1.492 1.511 1.0719 1.5112 1.0719 1.5622 1.5622 1.5623 1.0897 1.0939 1.0939 1.094 1.094 1.0939 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="39">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">2 2 3 3 5 1 1 3 3 6 1 1 2 2 7 5 5 5 6 6 7 1 1 1 4 4 12 2 2 2 4 4 14 3 3 3 4 4 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">5 8 5 8 8 6 9 6 9 9 7 10 7 10 10 6 7 11 7 11 11 4 12 13 12 13 13 4 14 15 14 15 15 4 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">107.9093 123.0516 107.908 123.0568 120.1667 107.905 123.0471 107.9106 123.0503 120.1755 107.914 123.0458 107.9179 123.0538 120.1607 101.6127 101.6115 116.5024 101.6232 116.4992 116.5003 95.7023 112.2164 112.2188 112.6166 112.6117 110.7421 95.7072 112.2097 112.2214 112.6214 112.6216 110.7295 95.6914 112.2191 112.2113 112.6199 112.6171 110.7472</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">5 5 8 8 5 5 8 8 2 2 2 3 3 3 8 8 8 6 6 9 9 1 1 1 3 3 3 9 9 9 1 1 1 2 2 2 10 10 10 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 6 6 6 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">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 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">6 9 6 9 7 10 7 10 4 12 13 4 12 13 4 12 13 7 10 7 10 4 14 15 4 14 15 4 14 15 4 16 17 4 16 17 4 16 17 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">0.0047 147.1845 -147.1721 0.0078 -0.0088 -147.1724 147.1742 0.0106 31.6968 -85.5775 148.9663 -31.6997 -148.974 85.5698 179.9945 62.7202 -62.736 0.0092 147.1922 -147.1855 -0.0025 -31.7047 -148.9847 85.5793 31.6883 -85.5917 148.9723 179.9995 62.7196 -62.7164 31.7101 -85.5633 148.9776 -31.6982 -148.9715 85.5694 179.995 62.7217 -62.7375 -52.2996 64.6522 -169.2526 52.3086 169.2605 -64.6444 -179.9953 -63.0434 63.0517 52.3057 169.254 -64.656 -52.2934 64.655 -169.255 -179.9967 -63.0483 63.0417 -52.3089 64.6415 -169.2494 52.2911 169.2414 -64.6494 179.9937 -63.056 63.0532</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">102</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 1953 NPrTT= 9768 LenC2= 1954 LenP2D= 7706.</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= 90 RedAO= T EigKep= 2.30D-03 NBF= 90</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90</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 3 out of a maximum of 102</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="45">0.01107 0.01389 0.01391 0.01892 0.01985 0.01986 0.03519 0.03524 0.03980 0.05246 0.05769 0.05770 0.05851 0.05852 0.06013 0.06015 0.06042 0.06494 0.07182 0.07184 0.08800 0.08804 0.09304 0.12031 0.16071 0.16077 0.20448 0.20454 0.21751 0.24613 0.24619 0.28310 0.28318 0.29529 0.33200 0.34359 0.34361 0.34366 0.34369 0.34371 0.34824 0.35035 0.36990 0.36995 0.38922</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-5.73597725D-05 EMin= 1.10723012D-02</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">0.00181700 0.00000603 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000744 0.00000492 0.00000492</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="124">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="124">2.92174 2.92154 2.91180 2.06408 2.92223 2.91227 2.06405 2.91243 2.06405 2.95797 2.95809 2.95809 2.07817 2.09014 2.09010 2.08988 2.09015 2.09009 2.09004 1.86107 2.14063 1.86119 2.14053 2.13217 1.86094 2.14098 1.86060 2.14056 2.13249 1.86102 2.14111 1.86066 2.14091 2.13208 1.77524 1.77543 2.03211 1.77442 2.03188 2.03229 1.69542 1.96897 1.96907 1.96134 1.96129 1.90246 1.69553 1.96904 1.96893 1.96118 1.96086 1.90293 1.69541 1.96966 1.96851 1.96151 1.96062 1.90279 -0.00070 2.58945 -2.58987 0.00028 0.00045 -2.58920 2.58965 0.00000 0.54930 -1.50956 2.60814 -0.54896 -2.60783 1.50988 -3.14142 1.08290 -1.08258 0.00008 2.58881 -2.58881 -0.00008 -0.54820 -2.60697 1.51017 0.54949 -1.50928 2.60786 3.14153 1.08276 -1.08329 0.54824 -1.51107 2.60611 -0.54960 -2.60891 1.50826 3.14141 1.08210 -1.08391 -0.91391 1.15090 -2.97881 0.91366 2.97846 -1.15125 -3.14137 -1.07657 1.07691 0.91347 2.97836 -1.15117 -0.91489 1.15000 -2.97953 3.14109 -1.07720 1.07645 -0.91333 1.15232 -2.97734 0.91487 2.98052 -1.14914 -3.14138 -1.07572 1.07780</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="124">0.00069 0.00072 -0.00080 -0.00057 0.00072 -0.00080 -0.00058 -0.00081 -0.00058 -0.00087 -0.00085 -0.00085 0.00003 -0.00024 -0.00025 -0.00025 -0.00025 -0.00026 -0.00024 -0.00028 -0.00032 -0.00029 -0.00031 0.00072 -0.00029 -0.00031 -0.00029 -0.00031 0.00072 -0.00029 -0.00030 -0.00028 -0.00030 0.00072 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00035 -0.00010 -0.00011 -0.00005 -0.00006 -0.00001 0.00035 -0.00011 -0.00010 -0.00006 -0.00005 -0.00001 0.00035 -0.00011 -0.00011 -0.00005 -0.00006 0.00000 0.00000 0.00046 -0.00045 0.00000 0.00000 -0.00045 0.00045 0.00000 -0.00005 -0.00014 0.00004 0.00005 -0.00004 0.00013 0.00000 -0.00009 0.00009 -0.00001 0.00045 -0.00046 0.00000 0.00005 -0.00004 0.00014 -0.00005 -0.00014 0.00004 -0.00001 -0.00009 0.00009 -0.00006 -0.00015 0.00003 0.00006 -0.00003 0.00014 0.00000 -0.00009 0.00009 0.00001 0.00006 -0.00004 -0.00001 0.00004 -0.00006 0.00000 0.00005 -0.00004 -0.00001 0.00003 -0.00006 0.00002 0.00006 -0.00003 0.00000 0.00004 -0.00005 0.00001 0.00006 -0.00003 -0.00002 0.00003 -0.00006 0.00000 0.00004 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="124">0.00553 0.00554 -0.00055 0.00052 0.00563 -0.00048 0.00052 -0.00049 0.00052 -0.00183 -0.00175 -0.00180 0.00007 0.00077 0.00077 0.00075 0.00078 0.00077 0.00077 -0.00090 -0.00109 -0.00090 -0.00110 0.00240 -0.00088 -0.00105 -0.00094 -0.00109 0.00240 -0.00090 -0.00104 -0.00090 -0.00106 0.00237 0.00163 0.00162 -0.00132 0.00158 -0.00132 -0.00130 -0.00024 0.00011 0.00011 0.00116 0.00115 -0.00196 -0.00026 0.00010 0.00009 0.00113 0.00115 -0.00190 -0.00026 0.00019 0.00004 0.00124 0.00106 -0.00194 -0.00007 0.00154 -0.00159 0.00002 0.00001 -0.00151 0.00152 -0.00001 -0.00013 -0.00137 0.00110 0.00017 -0.00107 0.00140 0.00003 -0.00121 0.00126 -0.00005 0.00146 -0.00150 0.00001 0.00025 -0.00094 0.00146 -0.00010 -0.00129 0.00111 -0.00001 -0.00120 0.00120 -0.00019 -0.00154 0.00089 0.00016 -0.00118 0.00125 0.00000 -0.00135 0.00109 -0.00126 -0.00084 -0.00167 0.00126 0.00168 0.00084 0.00001 0.00043 -0.00041 0.00120 0.00159 0.00082 -0.00135 -0.00096 -0.00173 -0.00007 0.00032 -0.00045 -0.00124 -0.00072 -0.00154 0.00131 0.00184 0.00102 0.00002 0.00054 -0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="124">0.00028 0.00044 -0.00184 -0.00171 0.00038 -0.00190 -0.00172 -0.00191 -0.00172 -0.00300 -0.00297 -0.00297 0.00031 -0.00107 -0.00108 -0.00108 -0.00110 -0.00113 -0.00107 -0.00128 -0.00359 -0.00130 -0.00356 0.00596 -0.00135 -0.00348 -0.00129 -0.00361 0.00594 -0.00137 -0.00351 -0.00130 -0.00348 0.00592 -0.00188 -0.00185 0.00150 -0.00177 0.00148 0.00152 0.00301 -0.00033 -0.00042 -0.00031 -0.00042 -0.00116 0.00305 -0.00046 -0.00037 -0.00040 -0.00030 -0.00116 0.00307 -0.00050 -0.00040 -0.00031 -0.00038 -0.00112 0.00007 0.00404 -0.00389 0.00008 0.00000 -0.00386 0.00395 0.00009 -0.00025 -0.00140 0.00076 0.00022 -0.00094 0.00122 -0.00002 -0.00118 0.00098 -0.00003 0.00401 -0.00390 0.00014 0.00015 -0.00088 0.00132 -0.00029 -0.00132 0.00089 -0.00015 -0.00118 0.00103 -0.00021 -0.00134 0.00087 0.00033 -0.00080 0.00141 -0.00004 -0.00117 0.00105 0.00144 0.00256 0.00047 -0.00143 -0.00031 -0.00241 0.00005 0.00117 -0.00093 -0.00137 -0.00041 -0.00247 0.00156 0.00252 0.00046 0.00004 0.00100 -0.00106 0.00139 0.00235 0.00035 -0.00157 -0.00061 -0.00261 -0.00007 0.00089 -0.00111</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="124">0.00581 0.00598 -0.00238 -0.00119 0.00601 -0.00238 -0.00120 -0.00241 -0.00120 -0.00483 -0.00471 -0.00476 0.00038 -0.00030 -0.00031 -0.00033 -0.00033 -0.00036 -0.00029 -0.00218 -0.00469 -0.00221 -0.00467 0.00837 -0.00224 -0.00453 -0.00223 -0.00470 0.00835 -0.00227 -0.00457 -0.00220 -0.00454 0.00830 -0.00026 -0.00024 0.00019 -0.00020 0.00016 0.00022 0.00278 -0.00023 -0.00032 0.00085 0.00073 -0.00313 0.00279 -0.00036 -0.00029 0.00073 0.00085 -0.00306 0.00282 -0.00032 -0.00037 0.00092 0.00068 -0.00306 0.00000 0.00557 -0.00547 0.00010 0.00001 -0.00537 0.00546 0.00008 -0.00037 -0.00277 0.00187 0.00038 -0.00202 0.00261 0.00001 -0.00239 0.00225 -0.00008 0.00546 -0.00539 0.00015 0.00040 -0.00182 0.00279 -0.00038 -0.00261 0.00200 -0.00016 -0.00239 0.00222 -0.00040 -0.00288 0.00177 0.00049 -0.00199 0.00266 -0.00004 -0.00251 0.00213 0.00018 0.00172 -0.00122 -0.00016 0.00137 -0.00156 0.00006 0.00160 -0.00134 -0.00017 0.00119 -0.00165 0.00021 0.00156 -0.00128 -0.00003 0.00133 -0.00151 0.00014 0.00163 -0.00119 -0.00025 0.00124 -0.00159 -0.00006 0.00143 -0.00139</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="124">2.92754 2.92752 2.90942 2.06289 2.92825 2.90989 2.06285 2.91002 2.06284 2.95314 2.95337 2.95333 2.07855 2.08984 2.08979 2.08955 2.08982 2.08973 2.08975 1.85889 2.13594 1.85898 2.13586 2.14054 1.85870 2.13644 1.85836 2.13586 2.14084 1.85875 2.13654 1.85846 2.13637 2.14038 1.77497 1.77520 2.03230 1.77422 2.03204 2.03251 1.69820 1.96874 1.96876 1.96218 1.96202 1.89933 1.69832 1.96868 1.96864 1.96192 1.96171 1.89988 1.69822 1.96934 1.96814 1.96244 1.96130 1.89973 -0.00071 2.59501 -2.59534 0.00038 0.00046 -2.59457 2.59511 0.00008 0.54893 -1.51233 2.61001 -0.54858 -2.60984 1.51250 -3.14141 1.08051 -1.08033 0.00000 2.59426 -2.59420 0.00006 -0.54780 -2.60880 1.51295 0.54911 -1.51189 2.60986 3.14137 1.08037 -1.08106 0.54784 -1.51395 2.60787 -0.54912 -2.61090 1.51092 3.14137 1.07959 -1.08178 -0.91372 1.15262 -2.98003 0.91349 2.97984 -1.15281 -3.14132 -1.07497 1.07557 0.91330 2.97955 -1.15282 -0.91468 1.15157 -2.98081 3.14106 -1.07588 1.07494 -0.91319 1.15395 -2.97853 0.91462 2.98176 -1.15072 -3.14143 -1.07429 1.07641</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">0.000866 0.000306 0.006584 0.001816</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.256754e-05</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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">2 3 5 8 3 6 9 7 10 5 6 7 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.5461 1.546 1.5409 1.0923 1.5464 1.5411 1.0922 1.5412 1.0922 1.5653 1.5654 1.5654 1.0997 1.1061 1.106 1.1059 1.1061 1.106 1.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0007|-DE/DX =    0.0007|-DE/DX =   -0.0008|-DE/DX =   -0.0006|-DE/DX =    0.0007|-DE/DX =   -0.0008|-DE/DX =   -0.0006|-DE/DX =   -0.0008|-DE/DX =   -0.0006|-DE/DX =   -0.0009|-DE/DX =   -0.0009|-DE/DX =   -0.0009|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">2 2 3 3 5 1 1 3 3 6 1 1 2 2 7 5 5 5 6 6 7 1 1 1 4 4 12 2 2 2 4 4 14 3 3 3 4 4 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">5 8 5 8 8 6 9 6 9 9 7 10 7 10 10 6 7 11 7 11 11 4 12 13 12 13 13 4 14 15 14 15 15 4 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">106.6315 122.6491 106.638 122.6435 122.1644 106.6241 122.6691 106.6044 122.6452 122.1829 106.6285 122.6763 106.608 122.6651 122.159 101.7135 101.7249 116.4314 101.6668 116.4179 116.4415 97.1404 112.8138 112.8196 112.3763 112.3735 109.0031 97.1465 112.8178 112.8113 112.3676 112.3492 109.0299 97.1397 112.8534 112.787 112.3863 112.3352 109.0217</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0007|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0007|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0007|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">5 5 8 8 5 5 8 8 2 2 2 3 3 3 8 8 8 6 6 9 9 1 1 1 3 3 3 9 9 9 1 1 1 2 2 2 10 10 10 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 6 6 6 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">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 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">6 9 6 9 7 10 7 10 4 12 13 4 12 13 4 12 13 7 10 7 10 4 14 15 4 14 15 4 14 15 4 16 17 4 16 17 4 16 17 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-0.0403 148.3643 -148.3886 0.016 0.0258 -148.3502 148.3761 0.0 31.4726 -86.4916 149.4357 -31.4532 -149.4174 86.5099 -179.9902 62.0456 -62.0271 0.0045 148.3276 -148.3279 -0.0048 -31.4096 -149.3686 86.5261 31.4836 -86.4754 149.4193 179.9965 62.0375 -62.0678 31.4119 -86.5779 149.3189 -31.49 -149.4797 86.417 179.9894 61.9996 -62.1036 -52.363 65.9417 -170.6733 52.3486 170.6533 -65.9617 -179.9875 -61.6828 61.7022 52.3382 170.6475 -65.9572 -52.4191 65.8902 -170.7145 179.9714 -61.7192 61.676 -52.3301 66.023 -170.589 52.4182 170.7714 -65.8407 -179.9875 -61.6344</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="0.9069"
                                 y3="0.3388"
                                 z3="-0.7919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.9071"
                                 y3="-0.8550"
                                 z3="0.1033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.9064" y3="0.5171" z3="0.6894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.2029"
                                 y3="-0.0005"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.5057"
                                 y3="0.5491"
                                 z3="-1.2857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.5053"
                                 y3="-1.3882"
                                 z3="0.1669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.5065"
                                 y3="0.8387"
                                 z3="1.1184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.7396"
                                 y3="0.6043"
                                 z3="-1.4125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.7400"
                                 y3="-1.5248"
                                 z3="0.1842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.7387"
                                 y3="0.9225"
                                 z3="1.2296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.2926"
                                 y3="-0.0010"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.7271"
                                 y3="-0.0505"
                                 z3="-2.1734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.7280"
                                 y3="1.6049"
                                 z3="-1.4660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.7272"
                                 y3="-1.8574"
                                 z3="1.1299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.7267"
                                 y3="-2.0725"
                                 z3="-0.6574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.7287"
                                 y3="1.9071"
                                 z3="1.0428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.7284"
                                 y3="0.4669"
                                 z3="2.1229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.0749</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10/c1-4-2-6-5(1)7(6)3-4/h4-7H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17CCCCCCCHHHHHHHHHH/rB:s1;s1s2;;s1s4;s2s4;s3s4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 1.492160 0.000000 1.491992 1.492036 0.000000 2.278818 2.278816 2.278759 0.000000 1.511126 2.428337 2.428183 1.562178 0.000000 2.428196 1.511033 2.428183 1.562150 2.421400 0.000000 2.428342 2.428438 1.511209 1.562280 2.421480 2.421660 0.000000 1.071925 2.262800 2.262700 3.319397 2.249555 3.391775 3.391956 0.000000 2.262705 1.071867 2.262625 3.319366 3.391878 2.249518 3.391994 2.661300 0.000000 2.262534 2.262657 1.071862 3.319276 3.391680 3.391784 2.249513 2.661192 2.661229 0.000000 3.313370 3.313335 3.313326 1.089700 2.268723 2.268661 2.268790 4.314914 4.314856 4.314814 0.000000 2.174868 2.915680 3.344565 2.225140 1.093869 2.704744 3.416912 2.663145 3.717314 4.313619 2.678488 0.000000 2.174929 3.344751 2.915531 2.225110 1.093910 3.416812 2.704672 2.663290 4.313839 3.717060 2.678486 1.800212 0.000000 3.344681 2.174776 2.915637 2.225246 3.416933 1.093964 2.705143 4.313800 2.663090 3.717317 2.678568 3.765193 4.327380 0.000000 2.915666 2.174919 3.344684 2.225248 2.704882 1.093963 3.417168 3.717266 2.663245 4.313814 2.678533 2.527200 3.765250 1.800197 0.000000 2.915626 3.344802 2.174981 2.225278 2.704775 3.417032 1.093877 3.717296 4.313886 2.663155 2.678677 3.765122 2.526935 3.765508 4.327574 0.000000 3.344649 2.915658 2.174859 2.225217 3.416856 2.705015 1.093844 4.313810 3.717314 2.663107 2.678601 4.327343 3.765003 2.527533 3.765451 1.800220 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.8057506 3.6048726 3.6046013</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="21">-9.88113 -9.88112 -0.84702 -0.68112 -0.63710 -0.63708 -0.49977 -0.47552 -0.47550 -0.46994 -0.40163 -0.40160 -0.37473 -0.31949 -0.31045 -0.31041 -0.29848 -0.27061 -0.27058 -0.22833 -0.22827</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="64">0.09757 0.12131 0.12358 0.12360 0.12697 0.13165 0.13166 0.13892 0.15167 0.17658 0.17659 0.19206 0.21295 0.21297 0.24133 0.24136 0.26875 0.27064 0.27070 0.28315 0.30733 0.30735 0.33659 0.33662 0.37007 0.40033 0.40039 0.40999 0.46154 0.46157 0.47365 0.47451 0.49285 0.49289 0.53762 0.53764 0.54940 0.62550 0.62551 0.64939 0.86613 0.90753 0.95822 0.95824 1.00428 1.01120 1.01121 1.12138 1.18457 1.18467 1.22733 1.26441 1.26444 1.26803 1.35090 1.35092 1.37357 22.44996 22.57514 22.60890 22.60897 22.68130 22.68631 22.68632</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="90">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="90">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="90">-9.89293 -9.88382 -9.88360 -9.88360 -9.88114 -9.88113 -9.88112 -0.84702 -0.68112 -0.63710 -0.63708 -0.49977 -0.47552 -0.47550 -0.46994 -0.40163 -0.40160 -0.37473 -0.31949 -0.31045 -0.31041 -0.29848 -0.27061 -0.27058 -0.22833 -0.22827 0.09757 0.12131 0.12358 0.12360 0.12697 0.13165 0.13166 0.13892 0.15167 0.17658 0.17659 0.19206 0.21295 0.21297 0.24133 0.24136 0.26875 0.27064 0.27070 0.28315 0.30733 0.30735 0.33659 0.33662 0.37007 0.40033 0.40039 0.40999 0.46154 0.46157 0.47365 0.47451 0.49285 0.49289 0.53762 0.53764 0.54940 0.62550 0.62551 0.64939 0.86613 0.90753 0.95822 0.95824 1.00428 1.01120 1.01121 1.12138 1.18457 1.18467 1.22733 1.26441 1.26444 1.26803 1.35090 1.35092 1.37357 22.44996 22.57514 22.60890 22.60897 22.68130 22.68631 22.68632</array>
                     <matrix cols="90"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="90">0.00022 0.34511 -0.18545 0.45469 0.00166 0.00681 -0.01232 -0.06507 0.04464 0.02267 -0.05032 0.00370 0.03748 -0.06822 0.01153 0.00202 -0.00433 0.00531 0.00001 -0.00699 -0.01202 0.01463 -0.00241 0.00435 -0.00717 0.00331 0.01138 0.01330 0.03798 0.04100 0.00020 -0.02615 -0.03552 -0.02940 0.01881 0.00160 -0.00300 0.00366 0.00018 -0.00192 -0.01022 0.00485 -0.00002 -0.00770 -0.00484 -0.00570 -0.00612 0.00392 -0.00064 -0.00039 0.00513 0.02765 0.03893 -0.01670 -0.03406 0.03329 -0.02014 -0.00007 -0.04317 0.04453 -0.00138 0.00069 0.01279 -0.02407 -0.03633 -0.00002 -0.05643 0.04101 -0.03711 0.06634 -0.03886 -0.03987 -0.06504 0.03182 -0.00001 0.00000 0.00366 0.01171 0.01302 0.00023 -0.01305 0.00373 0.00898 -0.83786 0.47652 0.74912 0.53446 -0.32426 -1.01378 0.44154 0.00015 0.24955 -0.13402 0.32858 0.00120 0.00492 -0.00880 -0.08110 0.05661 0.02865 -0.06359 0.00467 0.04789 -0.08717 0.01478 0.00254 -0.00545 0.00636 0.00002 -0.00903 -0.01553 0.01876 -0.00307 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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   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">6   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">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>
                     </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="90">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="90">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</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="90">1.17416 0.81425 0.73345 0.50763 0.91831 0.90975 0.85994 0.13725 0.10190 0.08779 1.17416 0.81425 0.73343 0.50769 0.91839 0.84981 0.91987 0.13732 0.08501 0.10476 1.17416 0.81425 0.73343 0.50770 0.91828 0.89496 0.87481 0.13722 0.09775 0.09203 1.17437 0.81416 0.72317 0.60030 0.91940 0.84108 0.84109 0.24136 0.01885 0.01889 1.17428 0.81422 0.72751 0.62484 0.85793 0.92329 0.89119 0.07323 0.25131 0.13417 1.17428 0.81422 0.72753 0.62476 0.85793 0.88468 0.92977 0.07319 0.11035 0.27487 1.17428 0.81422 0.72752 0.62482 0.85791 0.91372 0.90072 0.07329 0.21639 0.16900 0.52436 0.20587 0.52438 0.20579 0.52439 0.20580 0.52289 0.23067 0.51837 0.26725 0.51836 0.26730 0.51834 0.26742 0.51834 0.26739 0.51836 0.26729 0.51838 0.26727</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0107 0.0001 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0107</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-42.0307 -42.5821 -42.5832</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0003 0.0001 0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3680 -0.1834 -0.1845 -0.0003 0.0001 0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.7125 0.2934 0.1090 0.6922 0.0013 0.0002 0.6922 -0.2911 -0.1088 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-251.6271 -241.0155 -240.9872 0.0029 -0.0002 -4.6942 -0.0006 -1.7671 0.0012 -83.6712 -83.6739 -80.3303 -0.0053 1.7634 4.6915</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="0.939498"
                                 y3="0.351094"
                                 z3="-0.820768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.939842"
                                 y3="-0.885939"
                                 z3="0.106717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.939227"
                                 y3="0.536151"
                                 z3="0.714128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.211774"
                                 y3="-0.000164"
                                 z3="-0.000628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.514744"
                                 y3="0.550499"
                                 z3="-1.289448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.514675"
                                 y3="-1.391563"
                                 z3="0.167859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.515673"
                                 y3="0.840575"
                                 z3="1.121397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.793917"
                                 y3="0.618803"
                                 z3="-1.446337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.794418"
                                 y3="-1.561223"
                                 z3="0.188571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.793112"
                                 y3="0.944843"
                                 z3="1.25897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.311492"
                                 y3="-0.000737"
                                 z3="-0.001109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.761056"
                                 y3="-0.044902"
                                 z3="-2.188438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.761981"
                                 y3="1.611353"
                                 z3="-1.481212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.761555"
                                 y3="-1.871854"
                                 z3="1.132963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.761503"
                                 y3="-2.088047"
                                 z3="-0.655157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.763679"
                                 y3="1.916498"
                                 z3="1.056729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.762283"
                                 y3="0.474112"
                                 z3="2.135363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.0749</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10/c1-4-2-6-5(1)7(6)3-4/h4-7H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17CCCCCCCHHHHHHHHHH/rB:s1;s1s2;;s1s4;s2s4;s3s4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 1.546117 0.000000 1.546012 1.546380 0.000000 2.328945 2.329286 2.329231 0.000000 1.540859 2.475571 2.475592 1.565291 0.000000 2.475652 1.541108 2.475545 1.565351 2.428034 0.000000 2.475706 2.475672 1.541193 1.565356 2.428233 2.427277 0.000000 1.092262 2.325010 2.324852 3.392252 2.314994 3.460751 3.460730 0.000000 2.325212 1.092249 2.325198 3.392623 3.460656 2.315410 3.460538 2.724966 0.000000 2.325189 2.325407 1.092246 3.392486 3.460656 3.460519 2.315229 2.724883 2.725092 0.000000 3.371137 3.371407 3.371496 1.099718 2.278592 2.278486 2.278769 4.396237 4.396543 4.396554 0.000000 2.217931 2.977941 3.413718 2.234202 1.106053 2.725130 3.435009 2.742099 3.805239 4.403179 2.681457 0.000000 2.217988 3.413824 2.978202 2.234152 1.106034 3.434837 2.725499 2.742077 4.403248 3.805435 2.681516 1.800930 0.000000 3.413523 2.218098 2.977679 2.234043 3.434645 1.105918 2.723576 4.403022 2.742510 3.804731 2.681325 3.790707 4.355071 0.000000 2.978295 2.218128 3.413773 2.233922 2.724912 1.106060 3.434153 3.805677 2.742654 4.403222 2.680879 2.554485 3.790506 1.801142 0.000000 2.979312 3.414405 2.218698 2.234365 2.726256 3.434437 1.106029 3.806659 4.403647 2.742662 2.681517 3.791860 2.556221 3.789120 4.355105 0.000000 3.413195 2.976974 2.217857 2.233705 3.434594 2.722705 1.106001 4.402689 3.803854 2.742206 2.681425 4.354840 3.791165 2.551149 3.788359 1.801091 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.7197953 3.4739448 3.4729967</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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 1953 NPrTT= 9768 LenC2= 1954 LenP2D= 7691.</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= 90 RedAO= T EigKep= 2.70D-03 NBF= 90</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90</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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17.</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">-272.147371778852</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.187134498371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039762719519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.311207148884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124072650513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.311441133314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233984430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.311988090667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000546957352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.311995542802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007452135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.312098153008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102610207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.312098323986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.312098321950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.312098341658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.312098341757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.312098341773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.312098341773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-272.312098342</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.713974498228e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.263134884638e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.037168451245e+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=9358742.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       43964 IEndB=       43964 NGot=   402653184 MDV=   394222661</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   394222661 LenY=   394214120</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=   4095 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">-4.20170621e-03 2.70967064e-05 1.90144182e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007730437 0.015105115 -0.035450793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007927848 -0.038346470 0.004489841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007976235 0.023278940 0.030853930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009890922 0.000084404 -0.000036711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007596927 -0.002955238 0.006951626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007722849 0.007415374 -0.000693808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007601916 -0.004636232 -0.006075246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012364560 0.002649510 -0.006188299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012393727 -0.006715419 0.000826359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012395554 0.004053650 0.005427405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006754781 -0.000006171 -0.000004853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003545368 -0.002043901 -0.006342475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003532364 0.005959751 -0.002917650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003519876 -0.004383116 0.004850228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003550790 -0.005419127 -0.003726444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003560675 0.006484929 0.001421670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003511893 -0.000525996 0.006615222</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038346470</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010918500</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">-272.320056475960</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.320155027064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098551104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.320174675483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019648419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.320194994454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020318971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.320195047107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.320195048307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.320195048642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.320195048644</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">-272.320195048642</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">-272.320195049</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.708209108952e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.252224001091e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.986396733206e+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=9358364.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       43964 IEndB=       43964 NGot=   402653184 MDV=   394222661</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   394222661 LenY=   394214120</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=   4095 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="90">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="90">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="90">-9.897038 -9.893589 -9.893462 -9.893456 -9.886791 -9.886786 -9.886773 -0.823549 -0.672615 -0.629991 -0.629891 -0.493765 -0.475421 -0.475413 -0.462143 -0.395282 -0.395239 -0.367991 -0.314840 -0.309996 -0.309946 -0.299864 -0.272144 -0.272021 -0.223930 -0.223845 0.093666 0.107897 0.116034 0.116093 0.122206 0.125456 0.125480 0.131219 0.149675 0.174993 0.175018 0.189936 0.204223 0.204319 0.232115 0.232233 0.259092 0.260272 0.260347 0.284490 0.306609 0.306659 0.335626 0.335689 0.369787 0.384958 0.385022 0.408459 0.442581 0.442856 0.461666 0.462024 0.471334 0.471446 0.524342 0.524462 0.555611 0.624883 0.625012 0.651398 0.862609 0.904774 0.949384 0.949505 1.009669 1.009688 1.011260 1.114938 1.162052 1.162105 1.214996 1.225456 1.242463 1.242620 1.335953 1.335983 1.357874 22.454624 22.578368 22.599175 22.599239 22.660438 22.660556 22.672505</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="90">15.959341 15.959044 15.957351 15.957345 15.957581 15.957740 15.958609 1.307420 1.478035 1.419012 1.419100 1.311646 1.361329 1.361313 0.937584 0.948935 0.949051 1.187824 1.066301 1.239715 1.239705 1.272798 1.282081 1.282177 1.319786 1.319632 1.150013 1.500471 1.136517 1.136294 1.096731 1.070313 1.070240 1.101739 1.022480 1.366831 1.366796 1.346336 1.169616 1.169906 1.372188 1.371575 1.606621 1.307484 1.308406 1.218509 1.135361 1.134727 1.240109 1.240371 1.255030 1.885787 1.885586 1.736748 1.818986 1.820066 3.340667 1.818780 2.915085 2.915286 2.200802 2.201958 1.478825 1.577902 1.577058 1.129048 2.811915 3.028278 3.014728 3.014621 3.118035 3.118202 3.141028 2.750505 2.743013 2.743390 2.574044 2.729861 2.639511 2.639902 2.676405 2.676140 2.929421 57.427146 57.426136 57.407849 57.407864 57.373897 57.373887 57.365361</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.708209108952D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT274.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
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                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="90">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</array>
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.232981 -0.233336 -0.233240 -0.198959 -0.444798 -0.444689 -0.444747 0.249620 0.249612 0.249575 0.238202 0.207641 0.207653 0.207613 0.207599 0.207748 0.207486</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">-4.82176117e-02 -5.07934995e-05 2.65067446e-06</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">-0.1226 -0.0001 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1226</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-41.6845 -42.9348 -42.9299</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0004 0.0009 -0.0024</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.8319 -0.4184 -0.4135 0.0004 0.0009 -0.0024</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.8152 -0.0634 -0.0180 0.1007 -0.0009 0.0038 0.1013 0.0579 0.0290 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-261.3961 -247.8447 -247.9271 -0.0065 0.0129 -5.0085 0.0199 -1.8635 0.0049 -85.8972 -85.9270 -82.6138 0.0018 1.8782 4.9923</array>
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               </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">-272.320195</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.244E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.838E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.6185171,-0.3110696,-0.3074474,0.0002965,0.0006581,-0.0017712</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H10)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0482176 -0.0000508 0.0000027</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="0.93949831"
                        y3="0.35109385"
                        z3="-0.8207679">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000622633 0.001282160 -0.003067116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000598614 -0.003311217 0.000362509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000582262 0.002003935 0.002691490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000627114 0.000017787 0.000016849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000143767 -0.000746507 0.001727513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000143323 0.001848432 -0.000242672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000160467 -0.001092625 -0.001511008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000111813 -0.000431472 0.000967807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000101513 0.001046164 -0.000131746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000119527 -0.000642767 -0.000858781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000030480 0.000009818 0.000013013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000052140 0.000254455 0.000119378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000068144 -0.000251943 -0.000086813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000067841 -0.000010562 -0.000269105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000055684 0.000051888 0.000278446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000098876 -0.000234690 0.000158792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000083781 0.000207144 -0.000168556</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.93984226"
                        y3="-0.88593911"
                        z3="0.10671691"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.93922668"
                        y3="0.53615146"
                        z3="0.71412834"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.21177399"
                        y3="-0.00016434"
                        z3="-0.000628"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.51474434"
                        y3="0.55049915"
                        z3="-1.28944788"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.51467481"
                        y3="-1.39156279"
                        z3="0.16785881"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.51567309"
                        y3="0.84057508"
                        z3="1.12139696"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.79391731"
                        y3="0.61880334"
                        z3="-1.44633709"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.79441781"
                        y3="-1.56122333"
                        z3="0.18857077"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.79311166"
                        y3="0.94484318"
                        z3="1.25897003"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.31149173"
                        y3="-0.00073681"
                        z3="-0.00110878"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.76105587"
                        y3="-0.04490152"
                        z3="-2.18843776"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.7619808"
                        y3="1.61135341"
                        z3="-1.48121244"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.76155451"
                        y3="-1.87185423"
                        z3="1.13296276"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.7615029"
                        y3="-2.08804741"
                        z3="-0.65515682"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.76367948"
                        y3="1.91649807"
                        z3="1.05672939"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.76228252"
                        y3="0.474112"
                        z3="2.13536271"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.0749</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H10/c1-4-2-6-5(1)7(6)3-4/h4-7H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17CCCCCCCHHHHHHHHHH/rB:s1;s1s2;;s1s4;s2s4;s3s4;s1;s2;s3;s4;s5;s5;s6;s6;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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078962</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H10)]</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="0.9395"
                        y3="0.35109"
                        z3="-0.82077"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.93984"
                        y3="-0.88594"
                        z3="0.10672"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.93923"
                        y3="0.53615"
                        z3="0.71413"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.21177"
                        y3="-0.00016"
                        z3="-0.00063"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.51474"
                        y3="0.5505"
                        z3="-1.28945"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.51468"
                        y3="-1.39156"
                        z3="0.16786"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.51567"
                        y3="0.84058"
                        z3="1.1214"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.79392"
                        y3="0.6188"
                        z3="-1.44634"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.79442"
                        y3="-1.56122"
                        z3="0.18857"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.79311"
                        y3="0.94484"
                        z3="1.25897"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.31149"
                        y3="-0.00074"
                        z3="-0.00111"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.76106"
                        y3="-0.0449"
                        z3="-2.18844"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.76198"
                        y3="1.61135"
                        z3="-1.48121"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.76156"
                        y3="-1.87185"
                        z3="1.13296"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.7615"
                        y3="-2.08805"
                        z3="-0.65516"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.76368"
                        y3="1.9165"
                        z3="1.05673"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.76228"
                        y3="0.47411"
                        z3="2.13536"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
               </bondArray>
               <formula concise="C 7 H 10"/>
               <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/C7H10/c1-4-2-6-5(1)7(6)3-4/h4-7H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17CCCCCCCHHHHHHHHHH/rB:s1;s1s2;;s1s4;s2s4;s3s4;s1;s2;s3;s4;s5;s5;s6;s6;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-17564.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=000078962-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078962</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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">0.003242 0.000987 0.013763 0.004603</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.442647e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">310.4432296400</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">26</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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="0.939498"
                                 y3="0.351094"
                                 z3="-0.820768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.939842"
                                 y3="-0.885939"
                                 z3="0.106717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.939227"
                                 y3="0.536151"
                                 z3="0.714128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.211774"
                                 y3="-0.000164"
                                 z3="-0.000628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.514744"
                                 y3="0.550499"
                                 z3="-1.289448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.514675"
                                 y3="-1.391563"
                                 z3="0.167859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.515673"
                                 y3="0.840575"
                                 z3="1.121397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.793917"
                                 y3="0.618803"
                                 z3="-1.446337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.794418"
                                 y3="-1.561223"
                                 z3="0.188571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.793112"
                                 y3="0.944843"
                                 z3="1.25897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.311492"
                                 y3="-0.000737"
                                 z3="-0.001109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.761056"
                                 y3="-0.044902"
                                 z3="-2.188438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.761981"
                                 y3="1.611353"
                                 z3="-1.481212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.761555"
                                 y3="-1.871854"
                                 z3="1.132963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.761503"
                                 y3="-2.088047"
                                 z3="-0.655157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.763679"
                                 y3="1.916498"
                                 z3="1.056729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.762283"
                                 y3="0.474112"
                                 z3="2.135363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.0749</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10/c1-4-2-6-5(1)7(6)3-4/h4-7H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17CCCCCCCHHHHHHHHHH/rB:s1;s1s2;;s1s4;s2s4;s3s4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 1.546117 0.000000 1.546012 1.546379 0.000000 2.328945 2.329286 2.329231 0.000000 1.540858 2.475571 2.475592 1.565292 0.000000 2.475653 1.541108 2.475545 1.565352 2.428034 0.000000 2.475706 2.475672 1.541193 1.565356 2.428234 2.427277 0.000000 1.092262 2.325010 2.324852 3.392252 2.314994 3.460751 3.460729 0.000000 2.325212 1.092249 2.325197 3.392623 3.460656 2.315410 3.460537 2.724966 0.000000 2.325189 2.325407 1.092246 3.392487 3.460656 3.460520 2.315229 2.724883 2.725091 0.000000 3.371137 3.371407 3.371496 1.099718 2.278592 2.278486 2.278770 4.396237 4.396543 4.396555 0.000000 2.217931 2.977941 3.413719 2.234202 1.106054 2.725130 3.435009 2.742099 3.805240 4.403180 2.681457 0.000000 2.217988 3.413823 2.978202 2.234151 1.106034 3.434836 2.725498 2.742077 4.403248 3.805435 2.681515 1.800930 0.000000 3.413524 2.218099 2.977679 2.234043 3.434645 1.105918 2.723575 4.403021 2.742511 3.804732 2.681325 3.790707 4.355071 0.000000 2.978295 2.218128 3.413772 2.233922 2.724911 1.106060 3.434152 3.805677 2.742654 4.403222 2.680878 2.554485 3.790505 1.801142 0.000000 2.979311 3.414405 2.218698 2.234365 2.726255 3.434437 1.106029 3.806659 4.403646 2.742662 2.681518 3.791860 2.556220 3.789120 4.355105 0.000000 3.413195 2.976974 2.217858 2.233705 3.434595 2.722705 1.106001 4.402689 3.803854 2.742206 2.681425 4.354840 3.791165 2.551149 3.788359 1.801092 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H10</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="-0.961897"
                                 y3="0.886153"
                                 z3="-0.101385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.960922"
                                 y3="-0.356112"
                                 z3="0.819081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.96105"
                                 y3="-0.531884"
                                 z3="-0.717276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.190006"
                                 y3="0.001236"
                                 z3="-0.000299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.491985"
                                 y3="1.393212"
                                 z3="-0.159378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.493987"
                                 y3="-0.558228"
                                 z3="1.285346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.493819"
                                 y3="-0.834253"
                                 z3="-1.126186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.816797"
                                 y3="1.561579"
                                 z3="-0.17872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.814974"
                                 y3="-0.628049"
                                 z3="1.443304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.814977"
                                 y3="-0.937796"
                                 z3="-1.264127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.289724"
                                 y3="0.002246"
                                 z3="-0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.73831"
                                 y3="2.084768"
                                 z3="0.667924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.738369"
                                 y3="1.880248"
                                 z3="-1.121355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.741658"
                                 y3="-1.620168"
                                 z3="1.469729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.740936"
                                 y3="0.031641"
                                 z3="2.18781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.74102"
                                 y3="-0.464709"
                                 z3="-2.138918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.741161"
                                 y3="-1.910495"
                                 z3="-1.064846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.0749</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10/c1-4-2-6-5(1)7(6)3-4/h4-7H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17CCCCCCCHHHHHHHHHH/rB:s1;s1s2;;s1s4;s2s4;s3s4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.7197955 3.4739452 3.4729966</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= 1953 NPrTT= 9768 LenC2= 1954 LenP2D= 7691.</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= 90 RedAO= T EigKep= 2.70D-03 NBF= 90</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90</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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17.</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">-272.172015870490</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.206848858170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034832987681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.319353906716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112505048546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.319576006166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000222099450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.319987332212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000411326046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.319995716007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008383795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.320194147988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198431980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.320194270277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.320194286885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.320194308512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.320194308581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.320194308599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-272.320194308599</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">-272.320194309</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.708209143415e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.252224019056e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.986396807657e+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=9358696.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       44296 IEndB=       44296 NGot=  4160749568 MDV=  4152318713</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4152318713 LenY=  4152310172</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=   4095 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 4160749304 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=9357409.</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= 4095 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 3.08D-15 1.85D-09 XBig12= 6.11D+01 3.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 3.08D-15 1.85D-09 XBig12= 4.64D+00 6.66D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 3.08D-15 1.85D-09 XBig12= 7.25D-03 1.51D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 3.08D-15 1.85D-09 XBig12= 6.98D-07 1.83D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 4 Test12= 3.08D-15 1.85D-09 XBig12= 1.63D-10 2.32D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.08D-15 1.85D-09 XBig12= 8.62D-15 1.46D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.44D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 233 with 54 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 64.69 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">63.553 0.001 65.267 0.000 0.001 65.265</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">100.028 0.002 108.312 0.000 0.002 108.325</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">PT220.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T11:57:22.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="26">-9.89704 -9.89359 -9.89346 -9.89346 -9.88679 -9.88679 -9.88677 -0.82355 -0.67261 -0.62999 -0.62989 -0.49377 -0.47542 -0.47541 -0.46214 -0.39529 -0.39523 -0.36799 -0.31484 -0.31000 -0.30995 -0.29986 -0.27214 -0.27202 -0.22393 -0.22384</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="64">0.09367 0.10790 0.11604 0.11608 0.12221 0.12546 0.12548 0.13122 0.14968 0.17498 0.17503 0.18994 0.20422 0.20432 0.23211 0.23224 0.25909 0.26028 0.26034 0.28449 0.30661 0.30666 0.33563 0.33568 0.36979 0.38497 0.38501 0.40846 0.44259 0.44285 0.46167 0.46202 0.47133 0.47145 0.52435 0.52446 0.55561 0.62490 0.62500 0.65140 0.86261 0.90477 0.94939 0.94950 1.00967 1.00969 1.01126 1.11494 1.16205 1.16211 1.21500 1.22546 1.24246 1.24263 1.33596 1.33598 1.35787 22.45462 22.57837 22.59917 22.59924 22.66043 22.66056 22.67250</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">-0.233236 -0.233074 -0.233241 -0.198961 -0.444510 -0.444985 -0.444745 0.249638 0.249595 0.249573 0.238202 0.207585 0.207585 0.207682 0.207659 0.207733 0.207500</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">0.016402 0.016520 0.016332 0.039241 -0.029340 -0.029644 -0.029512</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">4.82183499e-02 1.47582464e-05 1.98258784e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.35527058e+01 8.60394333e-04 6.52671437e+01 -1.59802486e-04 6.94854912e-04 6.52650055e+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">-23.8986 0.0006 0.0006 0.0007 23.0208 28.4129 410.6185 416.6725 423.6644</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="45">410.6118 416.6520 423.6483 633.0427 633.7786 769.3608 794.5254 795.2980 887.4543 889.5610 893.1375 913.6156 914.3241 925.5621 946.9202 982.5088 983.2313 1034.0571 1055.7119 1056.4226 1060.7000 1118.4236 1119.3159 1119.7962 1212.5119 1213.7715 1247.7685 1249.7806 1250.1150 1291.3635 1292.8786 1351.5727 1458.4993 1460.4377 1483.3807 2993.5075 2994.9862 3000.2996 3054.3000 3062.2108 3063.2556 3095.3066 3157.7877 3158.1087 3181.4454</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">1.7095 1.7821 1.9279 4.3555 4.3595 4.4028 1.7265 1.7350 2.1611 2.1561 2.5113 2.0594 2.0491 1.3814 4.7356 1.3007 1.3016 1.0709 1.6750 1.6603 1.1525 1.3169 1.3048 1.3178 1.8544 1.8777 2.2761 1.3853 1.3524 1.7221 1.7270 2.5675 1.0952 1.0957 1.1005 1.0585 1.0584 1.0595 1.1053 1.1060 1.1060 1.0914 1.0915 1.0915 1.1019</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.1698 0.1823 0.2039 1.0284 1.0317 1.5355 0.6421 0.6466 1.0028 1.0052 1.1803 1.0128 1.0093 0.6972 2.5018 0.7398 0.7414 0.6747 1.0999 1.0917 0.7640 0.9705 0.9631 0.9736 1.6063 1.6299 2.0879 1.2748 1.2453 1.6920 1.7008 2.7634 1.3727 1.3769 1.4267 5.5883 5.5937 5.6190 6.0753 6.1103 6.1145 6.1608 6.4127 6.4140 6.5713</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">0.5176 0.3705 0.1211 0.0843 0.0749 0.4524 28.0467 28.0264 0.0162 0.0252 9.3630 3.5448 3.5115 0.0067 1.9586 0.0201 0.0380 0.0005 0.3246 0.3408 0.2959 0.0175 0.0132 0.0088 3.7700 3.9848 7.2266 1.0222 0.5794 6.0671 5.9365 1.1279 7.7037 7.5474 1.4572 68.4474 70.0842 19.7592 0.9720 53.8132 55.4600 49.3313 10.6381 10.6523 28.5590</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">94.07825</scalar>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -1.0E-4 1.0E-4 1.0E-4 0.99996 0.00885 -1.0E-4 -0.00885 0.99996</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                             dictRef="cc:zpe.thermalcorrenthalpy"
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               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">39.536</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.447</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.924</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.434</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.419</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.880</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-158.610063</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.430677e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.365848</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.842396</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.374168</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.861554</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.883554</scalar>
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                     </list>
                     <list cmlx:templateRef="vibv0">
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.064425</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.062434</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.554689</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">17.395314</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">11.771841</scalar>
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               </property>
               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000078962</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1226</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.8283 -0.4114 -0.4170 0.0014 0.0000 -0.0008</array>
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="26">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.872E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.1504751</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H10)]</scalar>
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                         size="3"
                         units="nonsi:debye">-0.0482183 -0.0000495 0.0000025</array>
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                         dictRef="cc:dipolederiv"
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                         dictRef="cc:polarizability"
                         size="6"
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                  <atom elementType="C"
                        id="a7"
                        x3="-0.515673"
                        y3="0.840575"
                        z3="1.121397"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.793917"
                        y3="0.618803"
                        z3="-1.446337"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.794418"
                        y3="-1.561223"
                        z3="0.188571"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.793112"
                        y3="0.944843"
                        z3="1.25897"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.311492"
                        y3="-0.000737"
                        z3="-0.001109"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.761056"
                        y3="-0.044902"
                        z3="-2.188438"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.761981"
                        y3="1.611353"
                        z3="-1.481212"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.761555"
                        y3="-1.871854"
                        z3="1.132963"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.761503"
                        y3="-2.088047"
                        z3="-0.655157"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.763679"
                        y3="1.916498"
                        z3="1.056729"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.762283"
                        y3="0.474112"
                        z3="2.135363"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.0749</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H10/c1-4-2-6-5(1)7(6)3-4/h4-7H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17CCCCCCCHHHHHHHHHH/rB:s1;s1s2;;s1s4;s2s4;s3s4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
