<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000136125</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C" id="a1" x3="1.6821" y3="0.7553" z3="0.4109"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.6825"
                        y3="-0.7551"
                        z3="0.4110"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6823"
                        y3="0.7552"
                        z3="-0.4109"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.6819"
                        y3="-0.7552"
                        z3="-0.4111"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.7538"
                        y3="0.0004"
                        z3="-0.3319"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.7540"
                        y3="-0.0005"
                        z3="0.3313"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.6841"
                        y3="1.5801"
                        z3="-0.3428"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6848"
                        y3="-1.5804"
                        z3="-0.3428"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6847"
                        y3="1.5802"
                        z3="0.3431"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6843"
                        y3="-1.5801"
                        z3="0.3431"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.9719"
                        y3="1.2388"
                        z3="1.3387"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.9725"
                        y3="-1.2385"
                        z3="1.3387"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.9720"
                        y3="1.2387"
                        z3="-1.3387"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.9714"
                        y3="-1.2386"
                        z3="-1.3390"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.7522"
                        y3="0.0007"
                        z3="0.0892"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.7314"
                        y3="0.0004"
                        z3="-1.4148"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.7522"
                        y3="-0.0007"
                        z3="-0.0902"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.7321"
                        y3="-0.0006"
                        z3="1.4142"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.6069"
                        y3="1.2606"
                        z3="-1.3888"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.0667"
                        y3="2.6082"
                        z3="-0.3620"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.0673"
                        y3="-2.6085"
                        z3="-0.3613"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.6078"
                        y3="-1.2613"
                        z3="-1.3890"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.6076"
                        y3="1.2607"
                        z3="1.3892"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.0673"
                        y3="2.6083"
                        z3="0.3621"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.0670"
                        y3="-2.6082"
                        z3="0.3622"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.6071"
                        y3="-1.2604"
                        z3="1.3891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <formula concise="C 10 H 16"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.107</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/C10H16/c1-2-8-6-10(8)4-3-9-5-7(1)9/h7-10H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,10,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8,9,10)/rA:26CCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s2;s3s4;s1;s2;s3s7;s4s8;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/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-23490.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=000136125.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000136125</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 5 7 11 5 8 12 4 6 9 13 6 10 14 15 16 17 18 9 19 20 10 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.5104 1.5067 1.4981 1.0856 1.5068 1.4982 1.0855 1.5104 1.5068 1.4981 1.0856 1.5067 1.4982 1.0856 1.0836 1.0831 1.0835 1.0831 1.531 1.0964 1.0972 1.5313 1.0971 1.0965 1.0965 1.0971 1.0972 1.0965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 5 5 7 1 1 5 5 8 4 4 6 6 9 3 3 6 6 10 1 1 2 2 15 3 3 4 4 17 1 1 1 9 9 19 2 2 2 10 10 21 3 3 3 7 7 23 4 4 4 8 8 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">7 11 7 11 11 8 12 8 12 12 9 13 9 13 13 10 14 10 14 14 15 16 15 16 16 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">123.4196 116.4387 120.1096 117.0389 111.2594 123.4106 116.4511 120.1054 117.0449 111.258 123.407 116.4449 120.1253 117.0351 111.2587 123.4163 116.4447 120.1034 117.0298 111.2656 117.6228 118.5666 117.622 118.5699 114.0538 117.6263 118.5632 117.6291 118.5679 114.051 111.7297 111.4957 107.0019 111.3745 108.6356 106.3151 111.71 107.0086 111.5001 108.6297 111.3788 106.3264 111.705 111.5012 107.0098 111.3778 108.6381 106.3222 111.7136 107.0042 111.5049 108.6308 111.3708 106.3295</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">7 7 11 11 7 7 11 11 2 2 2 5 5 5 11 11 11 8 8 12 12 1 1 1 5 5 5 12 12 12 9 9 13 13 9 9 13 13 4 4 4 6 6 6 13 13 13 10 10 14 14 3 3 3 6 6 6 14 14 14 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">2 2 2 2 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">8 12 8 12 15 16 15 16 9 19 20 9 19 20 9 19 20 15 16 15 16 10 21 22 10 21 22 10 21 22 10 14 10 14 17 18 17 18 7 23 24 7 23 24 7 23 24 17 18 17 18 8 25 26 8 25 26 8 25 26 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">0.0039 -144.4172 144.4213 0.0003 138.7859 -5.1841 -1.2595 -145.2295 74.7733 -50.5807 -166.4383 146.626 21.2719 -94.5857 -71.2357 163.4102 47.5527 -138.7955 5.1785 1.2502 145.2242 -74.7425 166.4832 50.6057 -146.584 94.6417 -21.2358 71.2744 -47.4998 -163.3773 0.0274 -144.4084 144.4322 -0.0036 138.8025 -5.1619 -1.2593 -145.2237 74.7518 -50.5922 -166.4659 146.6001 21.2562 -94.6175 -71.2476 163.4085 47.5348 -138.7846 5.1922 1.2496 145.2264 -74.8048 166.4203 50.5393 -146.6556 94.5696 -21.3115 71.2219 -47.5529 -163.434 -107.3032 18.109 134.8869 18.1178 143.53 -99.692 134.8837 -99.7041 17.0738 107.2909 -134.9057 -18.1274 -134.9031 -17.0997 99.6787 -18.1245 99.6789 -143.5427</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">156</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 4278 NPrTT= 21168 LenC2= 4190 LenP2D= 15175.</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= 132 RedAO= T EigKep= 1.55D-03 NBF= 132</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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 4 out of a maximum of 156</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="72">0.00632 0.00905 0.01022 0.01146 0.01660 0.01904 0.01950 0.02199 0.02390 0.02748 0.03054 0.03065 0.03083 0.03432 0.03680 0.03702 0.04598 0.04710 0.04818 0.04931 0.05649 0.06440 0.07083 0.08113 0.08544 0.08546 0.08551 0.08556 0.08899 0.09088 0.09635 0.09685 0.10301 0.10556 0.11551 0.11874 0.12516 0.12539 0.13973 0.13989 0.15511 0.15821 0.18598 0.20042 0.23921 0.25252 0.25430 0.25818 0.28009 0.29859 0.30807 0.31173 0.31868 0.32148 0.32571 0.33638 0.33997 0.33999 0.34003 0.34071 0.34073 0.34078 0.34166 0.34845 0.35325 0.35328 0.35331 0.35504 0.35568 0.35619 0.35625 0.36605</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.64512749D-06.</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">0.00240832 0.00000368 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000488 0.00000394 0.00000394</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="160">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="160">2.91364 2.91153 2.88907 2.07731 2.91152 2.88906 2.07731 2.91364 2.91151 2.88907 2.07731 2.91153 2.88906 2.07731 2.06889 2.07206 2.06890 2.07206 2.95385 2.09285 2.09446 2.95383 2.09446 2.09284 2.09284 2.09446 2.09446 2.09285 2.14907 1.99464 2.12987 2.00842 1.96764 2.14905 1.99463 2.12991 2.00842 1.96763 2.14906 1.99463 2.12991 2.00840 1.96763 2.14903 1.99467 2.12986 2.00845 1.96764 2.07764 2.04508 2.07763 2.04509 1.99079 2.07763 2.04510 2.07763 2.04508 1.99079 1.97505 1.92087 1.88321 1.90557 1.92344 1.85163 1.97503 1.88323 1.92087 1.92345 1.90558 1.85161 1.97503 1.92089 1.88322 1.90558 1.92344 1.85162 1.97503 1.88323 1.92086 1.92346 1.90558 1.85161 -0.00007 -2.49951 2.49945 0.00001 2.42182 -0.09191 -0.06978 -2.58352 1.28786 -0.84938 -2.86244 2.55767 0.42043 -1.59263 -1.22036 2.92558 0.91252 -2.42185 0.09188 0.06980 2.58354 -1.28775 2.86255 0.84950 -2.55758 1.59272 -0.42033 1.22040 -0.91249 -2.92554 0.00006 -2.49942 2.49952 0.00004 2.42184 -0.09191 -0.06979 -2.58354 1.28776 -0.84950 -2.86256 2.55760 0.42034 -1.59272 -1.22041 2.92552 0.91246 -2.42187 0.09185 0.06977 2.58349 -1.28792 2.86236 0.84931 -2.55770 1.59258 -0.42047 1.22028 -0.91263 -2.92567 -1.86833 0.27742 2.30460 0.27741 2.42317 -1.83284 2.30460 -1.83283 0.19435 1.86840 -2.30450 -0.27732 -2.30452 -0.19423 1.83295 -0.27733 1.83295 -2.42305</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="160">-0.00007 -0.00034 -0.00008 -0.00021 -0.00034 -0.00007 -0.00021 -0.00007 -0.00034 -0.00008 -0.00021 -0.00034 -0.00007 -0.00021 -0.00016 -0.00012 -0.00016 -0.00012 0.00015 -0.00027 -0.00008 0.00015 -0.00008 -0.00027 -0.00027 -0.00008 -0.00008 -0.00027 -0.00005 0.00004 0.00004 -0.00004 0.00003 -0.00005 0.00004 0.00003 -0.00004 0.00003 -0.00005 0.00004 0.00004 -0.00004 0.00003 -0.00005 0.00004 0.00004 -0.00004 0.00003 0.00009 -0.00016 0.00009 -0.00016 0.00004 0.00009 -0.00016 0.00009 -0.00016 0.00004 -0.00007 0.00012 0.00003 0.00000 -0.00003 -0.00005 -0.00007 0.00003 0.00012 -0.00003 0.00000 -0.00005 -0.00007 0.00012 0.00003 0.00000 -0.00002 -0.00005 -0.00007 0.00003 0.00012 -0.00003 0.00000 -0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00001 -0.00007 -0.00004 0.00008 0.00004 0.00003 0.00001 -0.00003 -0.00005 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00007 0.00004 -0.00008 -0.00003 -0.00004 -0.00001 0.00005 0.00003 -0.00003 0.00003 0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00001 -0.00007 -0.00004 0.00008 0.00004 0.00003 0.00001 -0.00003 -0.00005 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00007 0.00004 -0.00008 -0.00002 -0.00004 -0.00001 0.00005 0.00003 -0.00003 0.00003 0.00001 -0.00015 -0.00004 -0.00011 -0.00004 0.00007 -0.00001 -0.00011 -0.00001 -0.00008 0.00015 0.00011 0.00004 0.00011 0.00008 0.00001 0.00004 0.00001 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="160">0.00047 -0.00005 -0.00061 -0.00020 -0.00005 -0.00061 -0.00020 0.00047 -0.00005 -0.00061 -0.00020 -0.00005 -0.00061 -0.00020 -0.00015 -0.00024 -0.00015 -0.00025 0.00073 -0.00017 -0.00033 0.00073 -0.00033 -0.00016 -0.00016 -0.00033 -0.00033 -0.00016 -0.00068 -0.00067 0.00040 -0.00075 0.00106 -0.00068 -0.00067 0.00040 -0.00076 0.00106 -0.00067 -0.00066 0.00040 -0.00075 0.00106 -0.00068 -0.00067 0.00041 -0.00075 0.00106 0.00070 -0.00110 0.00070 -0.00110 0.00040 0.00071 -0.00110 0.00070 -0.00110 0.00040 -0.00052 -0.00055 0.00021 0.00026 0.00088 -0.00027 -0.00051 0.00020 -0.00055 0.00088 0.00026 -0.00028 -0.00051 -0.00056 0.00020 0.00025 0.00088 -0.00027 -0.00052 0.00020 -0.00055 0.00088 0.00026 -0.00028 0.00000 0.00009 -0.00009 0.00000 0.00039 0.00027 -0.00112 -0.00125 0.00084 0.00126 0.00176 0.00060 0.00102 0.00152 0.00149 0.00190 0.00241 -0.00038 -0.00025 0.00112 0.00125 -0.00087 -0.00180 -0.00128 -0.00063 -0.00156 -0.00104 -0.00150 -0.00243 -0.00192 -0.00001 0.00008 -0.00009 0.00000 0.00038 0.00026 -0.00112 -0.00124 0.00086 0.00127 0.00178 0.00062 0.00103 0.00154 0.00148 0.00190 0.00241 -0.00039 -0.00026 0.00113 0.00126 -0.00083 -0.00175 -0.00124 -0.00059 -0.00151 -0.00100 -0.00147 -0.00239 -0.00188 -0.00186 -0.00271 -0.00240 -0.00271 -0.00356 -0.00325 -0.00240 -0.00325 -0.00294 0.00186 0.00240 0.00271 0.00241 0.00295 0.00326 0.00272 0.00326 0.00357</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="160">0.00003 -0.00098 0.00019 -0.00038 -0.00098 0.00020 -0.00038 0.00003 -0.00097 0.00019 -0.00038 -0.00099 0.00020 -0.00038 -0.00037 -0.00003 -0.00037 -0.00003 -0.00023 -0.00060 0.00007 -0.00022 0.00007 -0.00059 -0.00059 0.00007 0.00007 -0.00060 -0.00109 0.00032 -0.00052 0.00054 0.00057 -0.00109 0.00033 -0.00054 0.00054 0.00057 -0.00109 0.00032 -0.00054 0.00054 0.00057 -0.00108 0.00032 -0.00052 0.00052 0.00057 0.00069 -0.00074 0.00069 -0.00074 -0.00009 0.00069 -0.00074 0.00069 -0.00074 -0.00009 -0.00044 0.00113 0.00130 -0.00058 -0.00091 -0.00048 -0.00044 0.00130 0.00113 -0.00091 -0.00059 -0.00048 -0.00044 0.00113 0.00130 -0.00059 -0.00091 -0.00048 -0.00044 0.00130 0.00113 -0.00091 -0.00059 -0.00047 0.00002 0.00008 -0.00006 0.00000 0.00053 0.00082 -0.00064 -0.00036 0.00104 0.00127 0.00052 0.00003 0.00026 -0.00048 0.00118 0.00142 0.00067 -0.00053 -0.00081 0.00063 0.00035 -0.00106 -0.00054 -0.00130 -0.00005 0.00047 -0.00029 -0.00119 -0.00067 -0.00143 -0.00002 0.00005 -0.00009 -0.00002 0.00053 0.00081 -0.00065 -0.00036 0.00106 0.00130 0.00054 0.00004 0.00028 -0.00047 0.00120 0.00143 0.00068 -0.00052 -0.00080 0.00064 0.00036 -0.00102 -0.00049 -0.00125 -0.00003 0.00050 -0.00026 -0.00115 -0.00063 -0.00139 -0.00275 -0.00204 -0.00347 -0.00203 -0.00132 -0.00275 -0.00347 -0.00276 -0.00419 0.00273 0.00344 0.00200 0.00345 0.00415 0.00272 0.00201 0.00272 0.00129</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="160">0.00049 -0.00103 -0.00042 -0.00058 -0.00103 -0.00041 -0.00058 0.00049 -0.00102 -0.00042 -0.00058 -0.00104 -0.00041 -0.00058 -0.00052 -0.00027 -0.00052 -0.00027 0.00050 -0.00076 -0.00026 0.00051 -0.00026 -0.00076 -0.00076 -0.00026 -0.00026 -0.00076 -0.00177 -0.00034 -0.00012 -0.00022 0.00163 -0.00176 -0.00034 -0.00013 -0.00022 0.00164 -0.00176 -0.00035 -0.00013 -0.00021 0.00163 -0.00176 -0.00035 -0.00011 -0.00024 0.00163 0.00139 -0.00185 0.00140 -0.00184 0.00030 0.00140 -0.00185 0.00140 -0.00184 0.00030 -0.00096 0.00059 0.00151 -0.00032 -0.00003 -0.00077 -0.00096 0.00151 0.00059 -0.00002 -0.00032 -0.00076 -0.00095 0.00058 0.00150 -0.00032 -0.00002 -0.00076 -0.00096 0.00150 0.00059 -0.00003 -0.00032 -0.00076 0.00003 0.00017 -0.00016 -0.00001 0.00092 0.00109 -0.00177 -0.00160 0.00187 0.00252 0.00228 0.00063 0.00128 0.00104 0.00267 0.00332 0.00307 -0.00091 -0.00107 0.00176 0.00160 -0.00192 -0.00234 -0.00258 -0.00067 -0.00109 -0.00133 -0.00269 -0.00310 -0.00335 -0.00003 0.00013 -0.00018 -0.00002 0.00091 0.00107 -0.00177 -0.00160 0.00191 0.00257 0.00232 0.00065 0.00131 0.00107 0.00268 0.00333 0.00309 -0.00091 -0.00106 0.00176 0.00161 -0.00184 -0.00224 -0.00249 -0.00061 -0.00101 -0.00126 -0.00262 -0.00302 -0.00327 -0.00461 -0.00475 -0.00587 -0.00474 -0.00489 -0.00600 -0.00587 -0.00601 -0.00713 0.00459 0.00584 0.00472 0.00585 0.00710 0.00598 0.00473 0.00598 0.00487</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="160">2.91413 2.91050 2.88865 2.07673 2.91049 2.88865 2.07673 2.91413 2.91049 2.88865 2.07673 2.91049 2.88865 2.07673 2.06838 2.07179 2.06838 2.07179 2.95435 2.09208 2.09420 2.95434 2.09420 2.09208 2.09208 2.09420 2.09420 2.09208 2.14729 1.99430 2.12975 2.00820 1.96927 2.14728 1.99429 2.12978 2.00819 1.96927 2.14730 1.99429 2.12978 2.00819 1.96926 2.14727 1.99431 2.12974 2.00822 1.96927 2.07903 2.04323 2.07903 2.04324 1.99109 2.07902 2.04325 2.07903 2.04324 1.99109 1.97409 1.92146 1.88472 1.90526 1.92341 1.85086 1.97407 1.88473 1.92146 1.92343 1.90526 1.85085 1.97408 1.92147 1.88472 1.90526 1.92341 1.85086 1.97407 1.88473 1.92145 1.92343 1.90526 1.85085 -0.00004 -2.49934 2.49929 0.00000 2.42275 -0.09082 -0.07155 -2.58512 1.28973 -0.84686 -2.86016 2.55830 0.42171 -1.59160 -1.21769 2.92890 0.91559 -2.42276 0.09082 0.07156 2.58514 -1.28967 2.86021 0.84691 -2.55825 1.59163 -0.42167 1.21772 -0.91559 -2.92889 0.00003 -2.49929 2.49934 0.00002 2.42275 -0.09084 -0.07156 -2.58514 1.28967 -0.84693 -2.86023 2.55825 0.42165 -1.59165 -1.21773 2.92885 0.91555 -2.42278 0.09079 0.07153 2.58510 -1.28976 2.86012 0.84682 -2.55831 1.59157 -0.42173 1.21766 -0.91565 -2.92895 -1.87294 0.27267 2.29874 0.27267 2.41828 -1.83884 2.29873 -1.83884 0.18722 1.87299 -2.29866 -0.27260 -2.29867 -0.18713 1.83894 -0.27260 1.83893 -2.41819</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">0.000344 0.000100 0.008916 0.002410</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.126500e-06</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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 5 7 11 5 8 12 4 6 9 13 6 10 14 15 16 17 18 9 19 20 10 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.5418 1.5407 1.5288 1.0993 1.5407 1.5288 1.0993 1.5418 1.5407 1.5288 1.0993 1.5407 1.5288 1.0993 1.0948 1.0965 1.0948 1.0965 1.5631 1.1075 1.1083 1.5631 1.1083 1.1075 1.1075 1.1083 1.1083 1.1075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 5 5 7 1 1 5 5 8 4 4 6 6 9 3 3 6 6 10 1 1 2 2 15 3 3 4 4 17 1 1 1 9 9 19 2 2 2 10 10 21 3 3 3 7 7 23 4 4 4 8 8 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">7 11 7 11 11 8 12 8 12 12 9 13 9 13 13 10 14 10 14 14 15 16 15 16 16 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">123.1324 114.2847 122.0325 115.0738 112.7374 123.1312 114.284 122.0351 115.0737 112.7369 123.1321 114.2841 122.0351 115.0731 112.7366 123.1301 114.286 122.0319 115.076 112.7373 119.0399 117.1745 119.0396 117.1748 114.0639 119.0392 117.1756 119.0395 117.1743 114.064 113.162 110.058 107.8999 109.1813 110.2051 106.0904 113.1607 107.9009 110.0579 110.2056 109.1819 106.0896 113.1611 110.0586 107.9003 109.1819 110.2047 106.0899 113.1611 107.9012 110.0571 110.2061 109.1815 106.0895</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">7 7 11 11 7 7 11 11 2 2 2 5 5 5 11 11 11 8 8 12 12 1 1 1 5 5 5 12 12 12 9 9 13 13 9 9 13 13 4 4 4 6 6 6 13 13 13 10 10 14 14 3 3 3 6 6 6 14 14 14 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">2 2 2 2 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">8 12 8 12 15 16 15 16 9 19 20 9 19 20 9 19 20 15 16 15 16 10 21 22 10 21 22 10 21 22 10 14 10 14 17 18 17 18 7 23 24 7 23 24 7 23 24 17 18 17 18 8 25 26 8 25 26 8 25 26 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-0.0039 -143.2113 143.2078 0.0003 138.7602 -5.2662 -3.9983 -148.0246 73.789 -48.6661 -164.0059 146.5438 24.0886 -91.2512 -69.9214 167.6234 52.2836 -138.7618 5.2645 3.9995 148.0258 -73.7824 164.0121 48.6726 -146.5384 91.2561 -24.0834 69.9239 -52.2816 -167.6211 0.0036 -143.2062 143.2122 0.0024 138.7611 -5.2661 -3.9987 -148.0259 73.7833 -48.6726 -164.0124 146.5396 24.0838 -91.2561 -69.9242 167.6199 52.28 -138.763 5.2625 3.9976 148.0231 -73.7921 164.0012 48.6621 -146.5454 91.2479 -24.0911 69.9169 -52.2898 -167.6288 -107.0476 15.8951 132.0441 15.8944 138.8371 -105.0139 132.0438 -105.0135 11.1354 107.0514 -132.0381 -15.8891 -132.0392 -11.1287 105.0203 -15.8901 105.0204</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="1.6821" y3="0.7553" z3="0.4109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.6825"
                                 y3="-0.7551"
                                 z3="0.4110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.6823"
                                 y3="0.7552"
                                 z3="-0.4109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.6819"
                                 y3="-0.7552"
                                 z3="-0.4111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.7538"
                                 y3="0.0004"
                                 z3="-0.3319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.7540"
                                 y3="-0.0005"
                                 z3="0.3313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.6841"
                                 y3="1.5801"
                                 z3="-0.3428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.6848"
                                 y3="-1.5804"
                                 z3="-0.3428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.6847"
                                 y3="1.5802"
                                 z3="0.3431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.6843"
                                 y3="-1.5801"
                                 z3="0.3431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.9719"
                                 y3="1.2388"
                                 z3="1.3387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.9725"
                                 y3="-1.2385"
                                 z3="1.3387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.9720"
                                 y3="1.2387"
                                 z3="-1.3387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.9714"
                                 y3="-1.2386"
                                 z3="-1.3390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.7522"
                                 y3="0.0007"
                                 z3="0.0892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.7314"
                                 y3="0.0004"
                                 z3="-1.4148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.7522"
                                 y3="-0.0007"
                                 z3="-0.0902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.7321"
                                 y3="-0.0006"
                                 z3="1.4142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.6069"
                                 y3="1.2606"
                                 z3="-1.3888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.0667"
                                 y3="2.6082"
                                 z3="-0.3620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.0673"
                                 y3="-2.6085"
                                 z3="-0.3613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.6078"
                                 y3="-1.2613"
                                 z3="-1.3890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.6076"
                                 y3="1.2607"
                                 z3="1.3892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.0673"
                                 y3="2.6083"
                                 z3="0.3621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.0670"
                                 y3="-2.6082"
                                 z3="0.3622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.6071"
                                 y3="-1.2604"
                                 z3="1.3891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">120.107</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16/c1-2-8-6-10(8)4-3-9-5-7(1)9/h7-10H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,10,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8,9,10)/rA:26CCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s2;s3s4;s1;s2;s3s7;s4s8;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2640546 1.1447400 0.8525798</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="132">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="132">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="132">1.17420 0.81424 0.73380 0.48653 0.89673 0.86001 0.91294 0.07602 0.05502 0.14930 1.17420 0.81424 0.73380 0.48660 0.89673 0.85998 0.91294 0.07611 0.05498 0.14931 1.17420 0.81424 0.73380 0.48655 0.89673 0.85998 0.91294 0.07610 0.05499 0.14934 1.17420 0.81424 0.73381 0.48652 0.89671 0.86002 0.91295 0.07598 0.05502 0.14934 1.17415 0.81435 0.73013 0.58551 0.88796 0.91487 0.91120 0.18764 0.17477 0.23029 1.17415 0.81435 0.73013 0.58553 0.88792 0.91487 0.91126 0.18752 0.17477 0.23038 1.17424 0.81417 0.72816 0.62798 0.87451 0.91414 0.89951 0.04726 0.17109 0.15807 1.17425 0.81417 0.72815 0.62808 0.87443 0.91411 0.89946 0.04734 0.17110 0.15807 1.17424 0.81417 0.72815 0.62803 0.87451 0.91414 0.89948 0.04730 0.17114 0.15804 1.17425 0.81417 0.72815 0.62809 0.87444 0.91411 0.89945 0.04732 0.17105 0.15806 0.52424 0.22870 0.52427 0.22864 0.52425 0.22866 0.52426 0.22867 0.51970 0.23815 0.51834 0.25611 0.51971 0.23813 0.51834 0.25611 0.51967 0.28245 0.52009 0.28526 0.52010 0.28524 0.51964 0.28252 0.51963 0.28254 0.52009 0.28524 0.52007 0.28532 0.51964 0.28251</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0002 0.0000 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0003</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.3295 -62.3313 -59.9988</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0005 1.8618 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.1096 -0.1114 2.2210 0.0005 1.8618 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0011 0.0029 0.0005 0.0001 0.0004 0.0018 -0.0009 0.0001 0.0017 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1219.6751 -593.6538 -179.1239 0.0176 27.7426 -0.0217 -0.0030 3.1460 0.0035 -322.3710 -222.5471 -135.1454 -0.0039 9.7356 -0.0022</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.738278"
                                 y3="0.771092"
                                 z3="0.409694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.738497"
                                 y3="-0.77074"
                                 z3="0.409693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.738482"
                                 y3="0.770678"
                                 z3="-0.409744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.738269"
                                 y3="-0.771156"
                                 z3="-0.40974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.853875"
                                 y3="0.000328"
                                 z3="-0.321861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.853875"
                                 y3="-0.000382"
                                 z3="0.32179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.702269"
                                 y3="1.606567"
                                 z3="-0.342629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.702664"
                                 y3="-1.606479"
                                 z3="-0.34257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.702671"
                                 y3="1.606438"
                                 z3="0.342537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.702255"
                                 y3="-1.60658"
                                 z3="0.342624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.034884"
                                 y3="1.223228"
                                 z3="1.366762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.035227"
                                 y3="-1.222784"
                                 z3="1.366768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.035206"
                                 y3="1.22272"
                                 z3="-1.366821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.034824"
                                 y3="-1.223317"
                                 z3="-1.366813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.864308"
                                 y3="0.000463"
                                 z3="0.099611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.826667"
                                 y3="0.000329"
                                 z3="-1.418009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.864297"
                                 y3="-0.000516"
                                 z3="-0.099709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.826695"
                                 y3="-0.000395"
                                 z3="1.417939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.600128"
                                 y3="1.238803"
                                 z3="-1.382265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.090456"
                                 y3="2.641834"
                                 z3="-0.419759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.091056"
                                 y3="-2.641674"
                                 z3="-0.419652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.60044"
                                 y3="-1.238802"
                                 z3="-1.382226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.600459"
                                 y3="1.238784"
                                 z3="1.382202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.091079"
                                 y3="2.641628"
                                 z3="0.419585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.090431"
                                 y3="-2.641842"
                                 z3="0.419863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.600104"
                                 y3="-1.238727"
                                 z3="1.382228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">120.107</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16/c1-2-8-6-10(8)4-3-9-5-7(1)9/h7-10H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,10,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8,9,10)/rA:26CCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s2;s3s4;s1;s2;s3s7;s4s8;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.541832 0.000000 3.572022 3.890608 0.000000 3.890550 3.572026 1.541834 0.000000 1.540716 1.540709 4.657350 4.657327 0.000000 4.657335 4.657366 1.540707 1.540715 5.743927 0.000000 1.528831 2.700249 2.580791 3.407976 2.685114 3.958523 0.000000 2.700229 1.528825 3.408017 2.580781 2.685138 3.958521 3.213046 0.000000 2.580803 3.408047 1.528832 2.700248 3.958539 2.685141 1.563109 3.573118 0.000000 3.407935 2.580774 2.700219 1.528827 3.958504 2.685102 3.573034 1.563102 3.213018 0.000000 1.099264 2.231533 4.195124 4.622793 2.240017 5.146761 2.201097 3.564249 2.947896 4.067997 0.000000 2.231526 1.099266 4.622853 4.195143 2.240012 5.146801 3.564273 2.201087 4.068124 2.947877 2.446012 0.000000 4.195135 4.622847 1.099265 2.231528 5.146775 2.240001 2.947894 4.068094 2.201089 3.564253 4.902867 5.479181 0.000000 4.622763 4.195086 2.231550 1.099264 5.146708 2.240043 4.068031 2.947834 3.564270 2.201092 5.479100 4.902834 2.446037 0.000000 2.282547 2.282538 5.678374 5.678354 1.094812 6.721856 3.574022 3.574042 4.847212 4.847178 2.539216 2.539204 6.200693 6.200628 0.000000 2.262557 2.262555 4.738209 4.738189 1.096486 5.940998 2.872195 2.872245 4.258560 4.258553 3.142826 3.142828 5.013449 5.013384 1.838442 0.000000 5.678356 5.678383 2.282532 2.282542 6.721844 1.094813 4.847191 4.847188 3.574041 3.574019 6.200680 6.200717 2.539184 2.539245 7.731175 6.819598 0.000000 4.738220 4.738245 2.262562 2.262554 5.941025 1.096485 4.258582 4.258553 2.872261 2.872173 5.013464 5.013496 3.142825 3.142839 6.819641 6.324800 1.838443 0.000000 2.173766 2.923227 2.575662 3.233240 2.781663 4.045927 1.107486 3.031024 2.192574 3.573184 3.100954 3.959306 2.635428 3.606279 3.792665 2.548052 4.807489 4.595636 0.000000 2.146473 3.571220 3.391787 4.432865 3.177544 4.805097 1.108340 4.266674 2.206455 4.673763 2.469017 4.361140 3.560979 5.060008 3.865338 3.314888 5.624414 5.069771 1.770688 0.000000 3.571230 2.146482 4.432892 3.391758 3.177620 4.805064 4.266690 1.108341 4.673847 2.206456 4.361142 2.469009 5.060058 3.560896 3.865417 3.315002 5.624377 5.069701 4.028118 5.283509 0.000000 2.923239 2.173759 3.233309 2.575652 2.781688 4.045942 3.031048 1.107485 3.573275 2.192575 3.959313 3.100942 3.606377 2.635355 3.792684 2.548099 4.807503 4.595632 2.477604 4.028126 1.770679 0.000000 2.575694 3.233369 2.173773 2.923273 4.045989 2.781706 2.192580 3.573302 1.107483 3.031036 2.635434 3.606438 3.100948 3.959346 4.807559 4.595666 3.792699 2.548130 3.013915 2.841620 4.600637 3.901622 0.000000 3.391794 4.432929 2.146479 3.571237 4.805088 3.177614 2.206450 4.673843 1.108340 4.266659 3.560990 5.060102 2.468992 4.361155 5.624411 5.069709 3.865402 3.315020 2.841613 2.337433 5.777484 4.600598 1.770681 0.000000 4.432811 3.391748 3.571205 2.146486 4.805077 3.177524 4.673772 2.206461 4.266640 1.108338 5.059939 3.560912 4.361155 2.469069 5.624391 5.069763 3.865345 3.314816 4.600550 5.777410 2.337451 2.841671 4.028080 5.283470 0.000000 3.233144 2.575633 2.923145 2.173751 4.045880 2.781638 3.573095 2.192572 3.030915 1.107486 3.606192 2.635424 3.959231 3.100949 4.807459 4.595578 3.792660 2.548029 3.901427 4.600425 2.841664 3.013887 2.477512 4.028014 1.770677 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2073622 1.0762990 0.8071593</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= 132 132 132 132 132 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 4278 NPrTT= 21168 LenC2= 4182 LenP2D= 15027.</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= 132 RedAO= T EigKep= 1.93D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26.</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">-389.760265270113</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.834355670449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074090400336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.019108016655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184752346206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.020480968548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001372951893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.022367777696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001886809148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.022406734693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038956997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.022408075241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001340548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.022485488006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077412765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.022486114338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000626332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.022486111649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.022486132222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.022486132638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.022486132653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.022486132657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-390.022486133</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.886882165844e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.018792383451e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.829825911462e+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=39779741.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72458 IEndB=       72458 NGot=   939524096 MDV=   900920608</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920608 LenY=   900902743</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=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">9.50054872e-05 -8.99140975e-06 -3.29529747e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000887364 0.009918104 0.000480731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000917200 -0.009934876 0.000338358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000830242 0.009879389 -0.000427025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000879379 -0.009928679 -0.000422660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024909605 -0.000004936 0.000866769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024862059 0.000047576 -0.000841149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001437697 0.008385734 0.002936790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001333907 -0.008289516 0.003028957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001421672 0.008335437 -0.002889097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001317576 -0.008364702 -0.003018744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004254645 0.000747348 0.008160108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004269294 -0.000755082 0.008205024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004252149 0.000747047 -0.008180498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004239016 -0.000762086 -0.008186104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008667092 0.000003561 0.000461926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001113747 -0.000006268 -0.007949845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008679105 -0.000000236 -0.000482888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001108498 -0.000004481 0.007961202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002352516 -0.002511165 -0.004909620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004262539 0.006803041 -0.003159651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004276440 -0.006823438 -0.003164933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002353185 0.002492925 -0.004867690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002343576 -0.002488681 0.004854835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004260692 0.006798913 0.003165225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004254705 -0.006777478 0.003171760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002338071 0.002492550 0.004868222</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.024909605</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006223113</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033628757895</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033866012286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000237254391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033862483864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003528422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033871169181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008685317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033876453861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005284680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033877362371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000908509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033877331655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033877423756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033877424972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033877425092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033877425097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-390.033877425</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.878480996047e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.994779370114e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.714914694517e+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=39779741.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72458 IEndB=       72458 NGot=   939524096 MDV=   900920608</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920608 LenY=   900902743</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=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
                     <array dataType="xsd:string" dictRef="x:label" size="132">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="132">-9.895065 -9.895058 -9.894977 -9.894972 -9.885882 -9.885880 -9.885212 -9.885199 -9.885145 -9.885135 -0.779473 -0.766930 -0.687883 -0.663263 -0.594024 -0.560875 -0.516922 -0.512946 -0.476792 -0.466191 -0.442393 -0.434961 -0.393876 -0.386474 -0.366941 -0.362539 -0.334127 -0.324674 -0.312781 -0.312294 -0.303958 -0.294559 -0.289419 -0.264159 -0.240457 -0.231496 -0.220730 -0.215236 0.083418 0.083981 0.095155 0.096935 0.098355 0.109412 0.113716 0.116356 0.135854 0.141237 0.144117 0.149751 0.152892 0.159337 0.161159 0.165829 0.169568 0.189259 0.211478 0.234221 0.237387 0.239386 0.244056 0.258907 0.265876 0.278402 0.288316 0.299205 0.299590 0.319461 0.325105 0.328400 0.340017 0.350759 0.352891 0.362084 0.365668 0.367741 0.372668 0.412856 0.422059 0.426998 0.429094 0.433725 0.450359 0.465895 0.466522 0.468219 0.471669 0.511185 0.542502 0.545718 0.583058 0.593301 0.641475 0.664868 0.709820 0.746551 0.785241 0.866597 0.906345 0.931902 0.963573 0.976129 0.988119 0.989894 1.022545 1.023858 1.047888 1.076340 1.078693 1.129973 1.144564 1.154778 1.184201 1.212969 1.215568 1.226722 1.257283 1.292431 1.347646 1.376001 1.423646 1.495077 22.420638 22.485030 22.578168 22.610594 22.628290 22.630499 22.667438 22.684023 22.689383 22.703069</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="132">15.958736 15.959467 15.957306 15.957917 15.957393 15.957550 15.958312 15.959752 15.956675 15.957789 1.393749 1.448382 1.387615 1.392947 1.449212 1.442892 1.163885 1.308147 1.437895 1.201219 0.871120 1.000375 1.025466 1.045753 1.000507 1.160911 1.131439 1.167888 1.173214 1.084852 1.146340 1.100943 1.232647 1.234639 1.272639 1.288067 1.392918 1.387492 1.026069 0.986090 1.231857 1.485522 1.015729 1.113762 1.282348 1.062338 1.204326 1.283986 1.077890 1.073747 1.196926 1.268586 1.200598 0.960500 1.261982 1.245519 0.930998 1.435045 1.221426 1.185085 0.981388 1.481865 1.106373 0.895235 1.073255 1.424225 1.791535 2.090763 1.658166 1.442368 1.102073 1.126805 1.160622 1.550897 1.835175 1.863556 1.675516 2.649424 1.928871 1.919914 2.110047 2.149737 2.756141 2.274104 1.549625 2.437091 2.597454 2.734041 1.884831 1.847920 1.608132 2.322384 1.584801 1.953743 1.623627 1.795899 1.762525 2.965914 2.799431 3.053691 2.876741 3.029457 3.074895 2.983913 3.022384 3.070419 2.617235 2.571259 2.850495 2.632143 2.601246 2.693608 2.603153 2.766993 2.781755 2.820696 2.630089 2.741575 2.892311 2.705561 2.894485 2.905824 57.432046 57.432000 57.413343 57.403714 57.386916 57.379846 57.377674 57.386592 57.379910 57.374305</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.878480996047D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT456S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T21:39:26.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.158799 -0.158878 -0.158864 -0.158795 -0.610865 -0.610878 -0.409143 -0.409165 -0.409213 -0.409093 0.247054 0.247096 0.247083 0.247068 0.242146 0.225556 0.242156 0.225543 0.197882 0.194654 0.194654 0.197835 0.197836 0.194673 0.194613 0.197845</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="33">-9.88588 -9.88521 -9.88520 -9.88514 -9.88513 -0.77947 -0.76693 -0.68788 -0.66326 -0.59402 -0.56088 -0.51692 -0.51295 -0.47679 -0.46619 -0.44239 -0.43496 -0.39388 -0.38647 -0.36694 -0.36254 -0.33413 -0.32467 -0.31278 -0.31229 -0.30396 -0.29456 -0.28942 -0.26416 -0.24046 -0.23150 -0.22073 -0.21524</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="94">0.08342 0.08398 0.09516 0.09694 0.09836 0.10941 0.11372 0.11636 0.13585 0.14124 0.14412 0.14975 0.15289 0.15934 0.16116 0.16583 0.16957 0.18926 0.21148 0.23422 0.23739 0.23939 0.24406 0.25891 0.26588 0.27840 0.28832 0.29921 0.29959 0.31946 0.32510 0.32840 0.34002 0.35076 0.35289 0.36208 0.36567 0.36774 0.37267 0.41286 0.42206 0.42700 0.42909 0.43373 0.45036 0.46590 0.46652 0.46822 0.47167 0.51119 0.54250 0.54572 0.58306 0.59330 0.64148 0.66487 0.70982 0.74655 0.78524 0.86660 0.90635 0.93190 0.96357 0.97613 0.98812 0.98989 1.02255 1.02386 1.04789 1.07634 1.07869 1.12997 1.14456 1.15478 1.18420 1.21297 1.21557 1.22672 1.25728 1.29243 1.34765 1.37600 1.42365 1.49508 22.42064 22.48503 22.57817 22.61059 22.62829 22.63050 22.66744 22.68402 22.68938 22.70307</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="132">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="132">-9.89506 -9.89506 -9.89498 -9.89497 -9.88588 -9.88588 -9.88521 -9.88520 -9.88514 -9.88513 -0.77947 -0.76693 -0.68788 -0.66326 -0.59402 -0.56088 -0.51692 -0.51295 -0.47679 -0.46619 -0.44239 -0.43496 -0.39388 -0.38647 -0.36694 -0.36254 -0.33413 -0.32467 -0.31278 -0.31229 -0.30396 -0.29456 -0.28942 -0.26416 -0.24046 -0.23150 -0.22073 -0.21524 0.08342 0.08398 0.09516 0.09694 0.09836 0.10941 0.11372 0.11636 0.13585 0.14124 0.14412 0.14975 0.15289 0.15934 0.16116 0.16583 0.16957 0.18926 0.21148 0.23422 0.23739 0.23939 0.24406 0.25891 0.26588 0.27840 0.28832 0.29921 0.29959 0.31946 0.32510 0.32840 0.34002 0.35076 0.35289 0.36208 0.36567 0.36774 0.37267 0.41286 0.42206 0.42700 0.42909 0.43373 0.45036 0.46590 0.46652 0.46822 0.47167 0.51119 0.54250 0.54572 0.58306 0.59330 0.64148 0.66487 0.70982 0.74655 0.78524 0.86660 0.90635 0.93190 0.96357 0.97613 0.98812 0.98989 1.02255 1.02386 1.04789 1.07634 1.07869 1.12997 1.14456 1.15478 1.18420 1.21297 1.21557 1.22672 1.25728 1.29243 1.34765 1.37600 1.42365 1.49508 22.42064 22.48503 22.57817 22.61059 22.62829 22.63050 22.66744 22.68402 22.68938 22.70307</array>
                        <matrix cols="132"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.157441 -0.157438 -0.157431 -0.157451 -0.577677 -0.577677 -0.399407 -0.399417 -0.399420 -0.399407 0.233836 0.233837 0.233834 0.233841 0.236254 0.216701 0.236254 0.216701 0.191066 0.194309 0.194312 0.191065 0.191066 0.194310 0.194314 0.191064</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.55164409e-08 1.27644963e-05 3.85547180e-06</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-390.0338774</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.822E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.963E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.223204,-0.2897473,1.5129513,-0.0000838,1.4210375,0.00013</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H16)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0. 0.0000128 0.0000039</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.73827813"
                        y3="0.77109152"
                        z3="0.40969449">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000173520 0.000122915 0.000041442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000171500 -0.000121983 0.000046702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000170108 0.000123659 -0.000045255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000171115 -0.000121099 -0.000040681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000159172 -0.000000545 0.000593471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000157176 -0.000002279 -0.000595323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000266769 -0.000296229 -0.000416582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000269553 0.000292545 -0.000419958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000267408 -0.000294368 0.000416112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000268807 0.000295341 0.000420187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000030936 -0.000132668 -0.000157277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000030720 0.000133312 -0.000158218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000031016 -0.000132924 0.000157170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000028917 0.000134079 0.000158019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000104397 0.000000093 -0.000141621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000152117 0.000000064 0.000144446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000104673 0.000000168 0.000142310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000152237 0.000000567 -0.000144184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000344 0.000164305 0.000234472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000099931 -0.000050223 -0.000086723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000100016 0.000051096 -0.000085811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000696 -0.000163373 0.000233607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000345 0.000162879 -0.000233234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000099291 -0.000050471 0.000086481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000099540 0.000049363 0.000084736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000543 -0.000164225 -0.000234285</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.73849658"
                        y3="-0.77074037"
                        z3="0.40969278"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.73848225"
                        y3="0.77067804"
                        z3="-0.40974405"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.73826948"
                        y3="-0.77115577"
                        z3="-0.40973987"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.85387476"
                        y3="0.00032822"
                        z3="-0.32186068"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.85387508"
                        y3="-0.00038243"
                        z3="0.32179046"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.70226939"
                        y3="1.60656694"
                        z3="-0.34262917"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.70266388"
                        y3="-1.60647883"
                        z3="-0.34256984"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.70267067"
                        y3="1.60643804"
                        z3="0.34253683"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.70225477"
                        y3="-1.6065798"
                        z3="0.34262422"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.03488375"
                        y3="1.22322831"
                        z3="1.36676217"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.03522706"
                        y3="-1.22278371"
                        z3="1.36676828"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.03520581"
                        y3="1.22272019"
                        z3="-1.36682057"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.03482409"
                        y3="-1.22331679"
                        z3="-1.36681255"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.86430772"
                        y3="0.00046298"
                        z3="0.09961132"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.82666684"
                        y3="0.00032891"
                        z3="-1.41800878"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.86429747"
                        y3="-0.00051571"
                        z3="-0.09970935"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.82669525"
                        y3="-0.00039503"
                        z3="1.41793865"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.60012805"
                        y3="1.2388029"
                        z3="-1.38226476"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.09045606"
                        y3="2.6418344"
                        z3="-0.41975875"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.09105645"
                        y3="-2.64167413"
                        z3="-0.41965188"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.60044007"
                        y3="-1.23880158"
                        z3="-1.38222645"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.60045942"
                        y3="1.2387843"
                        z3="1.38220157"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.09107937"
                        y3="2.64162836"
                        z3="0.4195851"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.09043149"
                        y3="-2.6418415"
                        z3="0.41986307"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.60010361"
                        y3="-1.23872747"
                        z3="1.38222777"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.107</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H16/c1-2-8-6-10(8)4-3-9-5-7(1)9/h7-10H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,10,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8,9,10)/rA:26CCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s2;s3s4;s1;s2;s3s7;s4s8;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000136125</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jul-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H16)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.73828"
                        y3="0.77109"
                        z3="0.40969"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.7385"
                        y3="-0.77074"
                        z3="0.40969"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.73848"
                        y3="0.77068"
                        z3="-0.40974"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.73827"
                        y3="-0.77116"
                        z3="-0.40974"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.85388"
                        y3="0.00033"
                        z3="-0.32186"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.85388"
                        y3="-0.00038"
                        z3="0.32179"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.70227"
                        y3="1.60657"
                        z3="-0.34263"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.70266"
                        y3="-1.60648"
                        z3="-0.34257"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.70267"
                        y3="1.60644"
                        z3="0.34254"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.70226"
                        y3="-1.60658"
                        z3="0.34262"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.03488"
                        y3="1.22323"
                        z3="1.36676"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.03523"
                        y3="-1.22278"
                        z3="1.36677"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.03521"
                        y3="1.22272"
                        z3="-1.36682"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.03482"
                        y3="-1.22332"
                        z3="-1.36681"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.86431"
                        y3="0.00046"
                        z3="0.09961"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.82667"
                        y3="0.00033"
                        z3="-1.41801"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.8643"
                        y3="-0.00052"
                        z3="-0.09971"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.8267"
                        y3="-0.0004"
                        z3="1.41794"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.60013"
                        y3="1.2388"
                        z3="-1.38227"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.09046"
                        y3="2.64183"
                        z3="-0.41976"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.09106"
                        y3="-2.64167"
                        z3="-0.41965"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.60044"
                        y3="-1.2388"
                        z3="-1.38223"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.60046"
                        y3="1.23878"
                        z3="1.3822"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.09108"
                        y3="2.64163"
                        z3="0.41959"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.09043"
                        y3="-2.64184"
                        z3="0.41986"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.6001"
                        y3="-1.23873"
                        z3="1.38223"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <formula concise="C 10 H 16"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.107</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/C10H16/c1-2-8-6-10(8)4-3-9-5-7(1)9/h7-10H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,10,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8,9,10)/rA:26CCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s2;s3s4;s1;s2;s3s7;s4s8;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/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-23885.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=000136125-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000136125</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000591 0.000198 0.015402 0.005536</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.318216e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">545.4059161538</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">38</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.738278"
                                 y3="0.771092"
                                 z3="0.409694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.738497"
                                 y3="-0.77074"
                                 z3="0.409693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.738482"
                                 y3="0.770678"
                                 z3="-0.409744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.738269"
                                 y3="-0.771156"
                                 z3="-0.40974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.853875"
                                 y3="0.000328"
                                 z3="-0.321861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.853875"
                                 y3="-0.000382"
                                 z3="0.32179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.702269"
                                 y3="1.606567"
                                 z3="-0.342629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.702664"
                                 y3="-1.606479"
                                 z3="-0.34257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.702671"
                                 y3="1.606438"
                                 z3="0.342537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.702255"
                                 y3="-1.60658"
                                 z3="0.342624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.034884"
                                 y3="1.223228"
                                 z3="1.366762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.035227"
                                 y3="-1.222784"
                                 z3="1.366768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.035206"
                                 y3="1.22272"
                                 z3="-1.366821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.034824"
                                 y3="-1.223317"
                                 z3="-1.366813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.864308"
                                 y3="0.000463"
                                 z3="0.099611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.826667"
                                 y3="0.000329"
                                 z3="-1.418009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.864297"
                                 y3="-0.000516"
                                 z3="-0.099709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.826695"
                                 y3="-0.000395"
                                 z3="1.417939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.600128"
                                 y3="1.238803"
                                 z3="-1.382265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.090456"
                                 y3="2.641834"
                                 z3="-0.419759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.091056"
                                 y3="-2.641674"
                                 z3="-0.419652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.60044"
                                 y3="-1.238802"
                                 z3="-1.382226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.600459"
                                 y3="1.238784"
                                 z3="1.382202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.091079"
                                 y3="2.641628"
                                 z3="0.419585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.090431"
                                 y3="-2.641842"
                                 z3="0.419863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.600104"
                                 y3="-1.238727"
                                 z3="1.382228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">120.107</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16/c1-2-8-6-10(8)4-3-9-5-7(1)9/h7-10H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,10,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8,9,10)/rA:26CCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s2;s3s4;s1;s2;s3s7;s4s8;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.541832 0.000000 3.572022 3.890608 0.000000 3.890550 3.572026 1.541834 0.000000 1.540716 1.540709 4.657350 4.657327 0.000000 4.657335 4.657366 1.540707 1.540716 5.743927 0.000000 1.528831 2.700249 2.580791 3.407975 2.685115 3.958522 0.000000 2.700230 1.528826 3.408017 2.580781 2.685138 3.958521 3.213046 0.000000 2.580803 3.408047 1.528832 2.700248 3.958539 2.685141 1.563109 3.573118 0.000000 3.407935 2.580775 2.700218 1.528826 3.958504 2.685102 3.573034 1.563102 3.213018 0.000000 1.099264 2.231532 4.195124 4.622792 2.240017 5.146761 2.201097 3.564249 2.947897 4.067997 0.000000 2.231527 1.099266 4.622853 4.195142 2.240012 5.146801 3.564273 2.201087 4.068124 2.947877 2.446012 0.000000 4.195135 4.622848 1.099265 2.231528 5.146775 2.240001 2.947894 4.068094 2.201089 3.564253 4.902867 5.479181 0.000000 4.622764 4.195087 2.231550 1.099265 5.146709 2.240043 4.068031 2.947834 3.564270 2.201092 5.479100 4.902834 2.446037 0.000000 2.282548 2.282537 5.678374 5.678354 1.094812 6.721856 3.574023 3.574042 4.847212 4.847179 2.539216 2.539204 6.200694 6.200629 0.000000 2.262557 2.262555 4.738209 4.738189 1.096486 5.940998 2.872196 2.872245 4.258560 4.258553 3.142825 3.142828 5.013449 5.013385 1.838442 0.000000 5.678355 5.678383 2.282532 2.282543 6.721844 1.094812 4.847190 4.847188 3.574040 3.574019 6.200679 6.200716 2.539184 2.539245 7.731175 6.819598 0.000000 4.738220 4.738245 2.262562 2.262555 5.941025 1.096486 4.258581 4.258553 2.872260 2.872173 5.013464 5.013496 3.142826 3.142840 6.819642 6.324801 1.838443 0.000000 2.173765 2.923228 2.575662 3.233240 2.781664 4.045926 1.107486 3.031024 2.192574 3.573185 3.100954 3.959306 2.635428 3.606279 3.792666 2.548052 4.807489 4.595636 0.000000 2.146472 3.571220 3.391786 4.432864 3.177544 4.805096 1.108339 4.266674 2.206455 4.673763 2.469017 4.361140 3.560979 5.060008 3.865338 3.314888 5.624413 5.069771 1.770688 0.000000 3.571230 2.146482 4.432892 3.391757 3.177620 4.805064 4.266690 1.108341 4.673847 2.206456 4.361141 2.469009 5.060058 3.560895 3.865417 3.315003 5.624376 5.069701 4.028118 5.283508 0.000000 2.923239 2.173759 3.233309 2.575652 2.781688 4.045942 3.031049 1.107484 3.573275 2.192574 3.959313 3.100942 3.606377 2.635355 3.792684 2.548100 4.807502 4.595632 2.477605 4.028125 1.770679 0.000000 2.575694 3.233369 2.173773 2.923273 4.045989 2.781706 2.192580 3.573302 1.107484 3.031036 2.635434 3.606438 3.100949 3.959347 4.807559 4.595666 3.792699 2.548130 3.013916 2.841620 4.600636 3.901622 0.000000 3.391794 4.432928 2.146479 3.571236 4.805088 3.177614 2.206449 4.673843 1.108339 4.266659 3.560990 5.060101 2.468992 4.361155 5.624411 5.069709 3.865402 3.315020 2.841613 2.337433 5.777483 4.600597 1.770681 0.000000 4.432811 3.391749 3.571206 2.146486 4.805077 3.177525 4.673772 2.206461 4.266640 1.108338 5.059939 3.560912 4.361156 2.469069 5.624391 5.069763 3.865345 3.314817 4.600550 5.777410 2.337450 2.841670 4.028080 5.283470 0.000000 3.233145 2.575634 2.923145 2.173751 4.045880 2.781638 3.573095 2.192572 3.030914 1.107487 3.606192 2.635425 3.959231 3.100949 4.807460 4.595579 3.792659 2.548028 3.901427 4.600424 2.841664 3.013886 2.477511 4.028014 1.770677 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H16</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.736555"
                                 y3="0.770908"
                                 z3="-0.417324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.736599"
                                 y3="-0.770924"
                                 z3="-0.417291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.73659"
                                 y3="0.770906"
                                 z3="0.417302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.736553"
                                 y3="-0.770928"
                                 z3="0.417329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.855251"
                                 y3="0.000032"
                                 z3="0.309365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.855258"
                                 y3="-0.000042"
                                 z3="-0.309334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.703939"
                                 y3="1.606516"
                                 z3="0.339503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.703968"
                                 y3="-1.60653"
                                 z3="0.339509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.703982"
                                 y3="1.606533"
                                 z3="-0.339517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.703932"
                                 y3="-1.606485"
                                 z3="-0.339538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.029027"
                                 y3="1.22299"
                                 z3="-1.375688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.029092"
                                 y3="-1.223022"
                                 z3="-1.375644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.029077"
                                 y3="1.223002"
                                 z3="1.375657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.028973"
                                 y3="-1.223035"
                                 z3="1.375699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.863832"
                                 y3="0.000043"
                                 z3="-0.116519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.832834"
                                 y3="0.000059"
                                 z3="1.405621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.863828"
                                 y3="-0.000052"
                                 z3="0.116577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.832869"
                                 y3="-0.000081"
                                 z3="-1.405592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.606301"
                                 y3="1.238785"
                                 z3="1.379583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.092577"
                                 y3="2.641741"
                                 z3="0.414913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.092576"
                                 y3="-2.641768"
                                 z3="0.414915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.606331"
                                 y3="-1.23882"
                                 z3="1.379595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.606357"
                                 y3="1.238846"
                                 z3="-1.379611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.092605"
                                 y3="2.641766"
                                 z3="-0.414888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.092559"
                                 y3="-2.641705"
                                 z3="-0.415058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.606284"
                                 y3="-1.238665"
                                 z3="-1.379586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">120.107</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16/c1-2-8-6-10(8)4-3-9-5-7(1)9/h7-10H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,10,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8,9,10)/rA:26CCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s2;s3s4;s1;s2;s3s7;s4s8;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2073620 1.0762990 0.8071593</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= 4278 NPrTT= 21168 LenC2= 4182 LenP2D= 15027.</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= 132 RedAO= T EigKep= 1.93D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26.</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">-389.805317969218</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.872434989432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067117020214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.031030114526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158595125093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.031750068163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000719953638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033828778498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002078710335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033862607861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033829362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033863692649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001084789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033882164959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018472310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033883111750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000946791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033883113369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033883135619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033883136599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033883136640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.033883136649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-390.033883137</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.878480816331e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.994779326414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.714914454902e+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=39779965.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72682 IEndB=       72682 NGot=   939524096 MDV=   900920384</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920384 LenY=   900902519</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=   8778 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523700 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=39714835.</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= 8778 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 4.41D-15 1.23D-09 XBig12= 9.42D+01 4.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 4.41D-15 1.23D-09 XBig12= 6.69D+00 5.85D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 4.41D-15 1.23D-09 XBig12= 7.89D-03 1.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 4.41D-15 1.23D-09 XBig12= 1.31D-06 1.89D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 4.41D-15 1.23D-09 XBig12= 8.76D-11 1.74D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.41D-15 1.23D-09 XBig12= 5.52D-15 1.00D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 352 with 81 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 99.37 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">114.093 0.000 100.567 -2.888 0.000 83.441</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">162.631 0.000 163.663 -6.769 0.000 148.708</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">PT926.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T21:43:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-9.89507 -9.89506 -9.89498 -9.89497 -9.88588 -9.88588 -9.88521 -9.88520 -9.88514 -9.88513 -0.77947 -0.76693 -0.68788 -0.66326 -0.59402 -0.56088 -0.51692 -0.51295 -0.47679 -0.46619 -0.44239 -0.43496 -0.39388 -0.38647 -0.36694 -0.36254 -0.33413 -0.32467 -0.31278 -0.31229 -0.30396 -0.29456 -0.28942 -0.26416 -0.24046 -0.23150 -0.22073 -0.21524</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="94">0.08342 0.08398 0.09515 0.09694 0.09835 0.10941 0.11371 0.11636 0.13585 0.14124 0.14412 0.14975 0.15289 0.15934 0.16116 0.16583 0.16957 0.18926 0.21148 0.23422 0.23739 0.23939 0.24406 0.25891 0.26588 0.27840 0.28831 0.29920 0.29959 0.31946 0.32510 0.32840 0.34002 0.35076 0.35289 0.36208 0.36567 0.36774 0.37267 0.41286 0.42206 0.42700 0.42909 0.43373 0.45036 0.46589 0.46652 0.46822 0.47167 0.51118 0.54250 0.54572 0.58306 0.59330 0.64147 0.66487 0.70982 0.74655 0.78524 0.86660 0.90634 0.93190 0.96357 0.97613 0.98812 0.98989 1.02255 1.02386 1.04789 1.07634 1.07869 1.12997 1.14456 1.15478 1.18420 1.21297 1.21557 1.22672 1.25728 1.29243 1.34765 1.37600 1.42365 1.49508 22.42064 22.48503 22.57817 22.61059 22.62829 22.63050 22.66744 22.68402 22.68938 22.70307</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.157443 -0.157440 -0.157432 -0.157453 -0.577685 -0.577685 -0.399408 -0.399418 -0.399420 -0.399407 0.233837 0.233838 0.233835 0.233841 0.236256 0.216706 0.236256 0.216706 0.191066 0.194310 0.194313 0.191066 0.191067 0.194311 0.194315 0.191065</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.076394 0.076398 0.076403 0.076389 -0.124722 -0.124722 -0.014031 -0.014039 -0.014042 -0.014027</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.80866009e-07 1.30452878e-05 -3.47054669e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.14092930e+02 9.36737144e-05 1.00567077e+02 -2.88813125e+00 3.06511408e-05 8.34405249e+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">-0.0001 0.0006 0.0008 18.9967 20.5834 29.2748 118.3267 170.2571 185.7441</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">118.3267 170.2571 185.7259 200.2495 292.9150 306.1994 324.1330 374.3110 385.7051 512.2012 519.4287 522.6982 676.1508 745.5463 751.9841 752.3446 839.9440 850.6644 855.3361 892.6234 895.5794 934.5646 952.5051 986.8644 1011.3463 1026.3200 1030.8212 1037.9058 1037.9642 1062.4967 1075.8830 1108.0746 1111.4323 1116.1639 1149.6147 1162.0218 1206.6122 1207.2822 1229.9169 1239.1926 1246.3173 1256.2671 1295.7129 1313.0389 1314.6574 1323.4059 1365.9423 1369.4270 1399.8273 1403.9841 1459.1867 1461.9237 1465.3197 1466.4826 1474.4998 1483.6745 2970.1282 2972.7836 2978.0741 2982.4953 3020.3543 3026.1945 3027.9117 3032.0197 3071.4599 3072.0799 3078.4376 3078.6304 3090.3627 3090.5859 3181.2904 3181.3231</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">2.5424 2.2435 2.7224 2.9822 2.3816 2.5938 1.7562 2.8024 2.8085 2.6408 2.5565 1.9069 2.3232 2.2624 2.0790 3.2237 1.3389 1.2096 1.2319 1.7936 1.8841 3.3946 1.6809 1.8577 3.0995 1.5428 3.6695 1.2626 1.3936 2.5278 1.8529 1.2612 1.1728 1.2334 1.7431 1.7858 1.2710 1.2480 1.2528 1.3053 1.3419 1.4160 1.2164 1.2821 1.3225 1.3588 1.5560 1.5495 1.8557 1.8251 1.3372 1.3982 1.0720 1.0885 1.0786 1.1227 1.0605 1.0622 1.0622 1.0622 1.0996 1.1008 1.0981 1.1003 1.0879 1.0877 1.0576 1.0571 1.0916 1.0917 1.1147 1.1147</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0210 0.0383 0.0553 0.0705 0.1204 0.1433 0.1087 0.2313 0.2462 0.4082 0.4064 0.3070 0.6258 0.7409 0.6927 1.0751 0.5565 0.5157 0.5310 0.8420 0.8903 1.7468 0.8985 1.0660 1.8678 0.9574 2.2973 0.8013 0.8846 1.6813 1.2637 0.9124 0.8536 0.9054 1.3573 1.4208 1.0903 1.0717 1.1165 1.1809 1.2281 1.3167 1.2032 1.3023 1.3467 1.4022 1.7105 1.7121 2.1425 2.1196 1.6775 1.7606 1.3561 1.3792 1.3817 1.4561 5.5120 5.5305 5.5502 5.5672 5.9104 5.9394 5.9319 5.9598 6.0470 6.0481 5.9054 5.9033 6.1422 6.1439 6.6471 6.6471</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.1902 0.1240 0.0000 0.0000 0.0172 0.0000 0.8479 0.0000 0.0000 10.3239 1.9573 0.0000 0.0000 10.5124 0.0008 11.4900 0.0000 0.8492 35.7726 0.0000 0.9533 7.4543 0.0000 0.0000 5.1870 0.0000 0.0000 37.7277 0.0237 0.0011 0.0000 2.7895 0.2406 0.0000 0.0000 2.9907 3.6179 0.0000 0.0015 0.0000 0.0000 0.4291 0.0000 0.4443 2.9636 0.0000 0.3387 0.0000 6.1034 0.0000 5.2883 0.0000 7.7408 0.0000 0.0000 38.7380 0.0000 73.5190 66.6841 0.0000 0.0000 108.1399 35.6031 0.0000 47.1939 0.0000 0.0030 61.4102 80.4110 0.0001 56.1239 0.0889</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5616">-0.04 0.00 0.02 -0.04 0.00 0.02 -0.04 0.00 0.02 -0.04 0.00 0.02 0.06 0.00 0.18 0.06 0.00 0.18 0.02 0.05 -0.11 0.02 -0.05 -0.11 0.02 -0.05 -0.11 0.02 0.05 -0.11 -0.18 -0.02 0.05 -0.18 0.02 0.05 -0.18 0.02 0.05 -0.18 -0.02 0.05 -0.01 0.00 0.33 0.23 0.00 0.17 -0.01 0.00 0.33 0.23 0.00 0.17 0.03 0.16 -0.07 0.04 0.07 -0.21 0.04 -0.07 -0.21 0.03 -0.16 -0.07 0.03 -0.16 -0.07 0.04 -0.07 -0.21 0.04 0.07 -0.21 0.03 0.16 -0.07 -0.02 0.07 0.09 0.02 0.07 -0.09 0.02 0.07 -0.09 -0.02 0.07 0.09 0.00 -0.04 0.00 0.00 -0.04 0.00 0.05 -0.04 0.10 -0.05 -0.04 -0.10 -0.05 -0.04 -0.10 0.05 -0.04 0.10 -0.05 0.16 0.15 0.05 0.16 -0.15 0.05 0.16 -0.15 -0.05 0.16 0.15 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.16 -0.18 0.04 0.09 -0.03 0.28 -0.09 -0.03 -0.28 -0.16 -0.18 -0.04 -0.16 -0.18 -0.04 -0.09 -0.03 -0.28 0.09 -0.03 0.28 0.16 -0.18 0.04 0.08 0.00 0.01 0.08 0.00 0.01 -0.08 0.00 -0.01 -0.08 0.00 -0.01 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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="26">6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="26">12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">136.12520</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">817.60092 1676.80276 2235.91705</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.0 -0.00264 0.0 1.0 0.0 0.00264 0.0 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.10594 0.05165 0.03874</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.20736 1.07630 0.80716</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">614958.9</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="72">170.25 244.96 267.22 288.11 421.44 440.55 466.35 538.55 554.94 736.94 747.34 752.05 972.83 1072.67 1081.94 1082.45 1208.49 1223.91 1230.64 1284.28 1288.54 1344.63 1370.44 1419.88 1455.10 1476.64 1483.12 1493.31 1493.40 1528.69 1547.95 1594.27 1599.10 1605.91 1654.04 1671.89 1736.04 1737.01 1769.57 1782.92 1793.17 1807.49 1864.24 1889.17 1891.50 1904.08 1965.28 1970.30 2014.04 2020.02 2099.44 2103.38 2108.27 2109.94 2121.47 2134.67 4273.35 4277.17 4284.78 4291.14 4345.61 4354.01 4356.48 4362.39 4419.14 4420.03 4429.18 4429.46 4446.34 4446.66 4577.16 4577.21</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.234225</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.243407</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.244351</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.200783</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-389.799658</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-389.790476</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-389.789532</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-389.833100</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">152.740</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">38.473</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">91.697</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">40.637</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">29.507</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">150.963</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">32.512</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">21.553</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.934</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.128</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.879</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.433</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.859</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.270</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.840</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.131</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.688</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.687</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.457</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.697</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.383</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.709</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.289</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.745</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.525</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.062</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.754</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.501</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.017</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.867</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.223</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.628</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.207</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.611</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.878</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.200</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.604</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.443085e-92</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-92.353512</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-212.651821</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.241270e+16</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">15.382503</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">35.419521</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.616671e+02</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">1.790054</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">4.121751</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.624256e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.795363</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">17.949487</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.626738e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.797086</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.348284</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 0.0000 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0000</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.0433 -62.7714 -60.3300</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0000 1.8953 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.6617 -0.3898 2.0516 0.0000 1.8953 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0003 0.0002 0.0001 0.0000 0.0001 -0.0002 0.0001 0.0000 -0.0002 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1289.5531 -607.9058 -181.8212 -0.0012 26.0011 0.0014 0.0011 0.9449 -0.0006 -341.8875 -235.6984 -139.0634 0.0015 7.0669 -0.0005</array>
                  </list>
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                        z3="-1.382226"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.600459"
                        y3="1.238784"
                        z3="1.382202"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.091079"
                        y3="2.641628"
                        z3="0.419585"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.090431"
                        y3="-2.641842"
                        z3="0.419863"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.600104"
                        y3="-1.238727"
                        z3="1.382228"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.107</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H16/c1-2-8-6-10(8)4-3-9-5-7(1)9/h7-10H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,10,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8,9,10)/rA:26CCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s2;s3s4;s1;s2;s3s7;s4s8;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
