<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000089144</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.1459"
                        y3="-1.4194"
                        z3="-1.8751"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.0098"
                        y3="-0.1758"
                        z3="-1.1722"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.2480"
                        y3="-0.1912"
                        z3="-0.3332"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2515"
                        y3="0.1706"
                        z3="-0.3901"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.3093"
                        y3="0.6603"
                        z3="-0.6403"/>
                  <atom elementType="C" id="a6" x3="1.3395" y3="1.4032" z3="0.2265"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3414"
                        y3="-1.0572"
                        z3="0.7564"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.2714"
                        y3="-0.7580"
                        z3="-0.3198"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.4639"
                        y3="0.6462"
                        z3="0.1424"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.4941"
                        y3="1.7203"
                        z3="0.9421"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.4961"
                        y3="-1.0713"
                        z3="1.5389"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.4259"
                        y3="-0.4409"
                        z3="0.3960"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.2345"
                        y3="1.5970"
                        z3="-1.8016"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.2369"
                        y3="2.4081"
                        z3="0.1510"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.2194"
                        y3="-1.9790"
                        z3="1.1067"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.1775"
                        y3="-2.0916"
                        z3="-0.9862"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.5573"
                        y3="-0.2196"
                        z3="1.2318"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.5372"
                        y3="0.7982"
                        z3="1.0269"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.0286"
                        y3="0.5616"
                        z3="-1.9750"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.2978"
                        y3="1.3060"
                        z3="-0.0823"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.5980"
                        y3="2.6801"
                        z3="1.4411"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.5881"
                        y3="-1.7386"
                        z3="2.3917"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.2501"
                        y3="-1.1450"
                        z3="0.4741"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.7234"
                        y3="1.1924"
                        z3="-2.6773"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.2535"
                        y3="1.7845"
                        z3="-2.1684"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.8446"
                        y3="2.5766"
                        z3="-1.5294"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.0376"
                        y3="2.6584"
                        z3="-0.8898"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.6411"
                        y3="2.1159"
                        z3="0.7247"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.5618"
                        y3="3.3558"
                        z3="0.6009"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.1340"
                        y3="-2.7603"
                        z3="0.3572"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.6955"
                        y3="-1.4829"
                        z3="1.4099"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.4935"
                        y3="-2.5399"
                        z3="2.0126"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.0893"
                        y3="-2.6570"
                        z3="-0.7386"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.4065"
                        y3="-2.7821"
                        z3="-0.6731"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.2524"
                        y3="-2.0004"
                        z3="-2.0770"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.4559"
                        y3="-0.2301"
                        z3="1.8416"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.4360"
                        y3="1.0450"
                        z3="1.5844"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.7367"
                        y3="-1.7351"
                        z3="-2.1338"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <formula concise="C 17 H 20 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1812999999999</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/C17H20O/c1-11-7-5-8-12(2)15(11)17(18)16-13(3)9-6-10-14(16)4/h5-10,17-18H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,14,16,17,18,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OCC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s5;s6;s7;s8;s9s11;s10s12;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25103.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=000089144.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000089144</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 38 3 4 19 5 7 6 8 9 13 10 14 11 15 12 16 17 20 18 21 17 22 18 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.437 0.9724 1.4958 1.524 1.0902 1.3949 1.395 1.381 1.3811 1.395 1.4939 1.3949 1.4937 1.3949 1.4938 1.3949 1.4938 1.3947 1.0868 1.3948 1.0867 1.3949 1.0867 1.3949 1.0868 1.0917 1.0991 1.0889 1.0889 1.0888 1.0982 1.086 1.084 1.1002 1.1011 1.0813 1.0972 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">2 1 1 1 3 3 4 2 2 5 2 2 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 17 6 6 18 7 7 17 8 8 18 5 5 5 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 9 9 11 10 10 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">38 3 4 19 4 19 19 5 7 7 6 8 8 9 13 13 10 14 14 11 15 15 12 16 16 17 20 20 18 21 21 17 22 22 18 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 11 36 36 12 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">108.2257 110.8035 110.9816 103.1223 113.5531 113.9367 103.7937 120.0038 119.9968 119.9994 118.9951 118.9781 122.0269 120.0032 121.0522 118.9446 118.9921 122.0619 118.946 119.991 121.0633 118.9457 118.9776 122.0821 118.9403 119.9986 120.8589 119.1422 119.9944 121.0289 118.9766 120.0045 121.0966 118.8989 120.004 121.1486 118.8474 114.4961 108.6614 112.8109 103.2721 111.4874 105.184 109.7589 112.8349 109.9654 114.6931 104.3213 104.7323 109.9482 114.6529 108.6977 117.1227 102.7722 102.315 107.822 119.0609 111.4092 101.3868 102.1059 112.9313 120.0033 120.0004 119.9963 120.0051 119.9913 120.0036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">38 38 38 1 1 4 4 19 19 1 1 3 3 19 19 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 13 13 3 3 3 9 9 9 4 4 14 14 4 4 4 10 10 10 3 3 15 15 3 3 3 11 11 11 4 4 16 16 4 4 4 12 12 12 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">3 4 19 5 7 5 7 5 7 6 8 6 8 6 8 9 13 9 13 11 15 11 15 10 14 10 14 12 16 12 16 17 20 17 20 24 25 26 24 25 26 18 21 18 21 27 28 29 27 28 29 17 22 17 22 30 31 32 30 31 32 18 23 18 23 33 34 35 33 34 35 11 36 11 36 12 37 12 37 9 36 9 36 10 37 10 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">36.195 163.3178 -86.0967 -113.7043 66.2933 120.6008 -59.4016 2.0411 -177.9613 172.8687 -7.1331 -61.5311 118.4671 62.7159 -117.2858 -179.9816 0.001 0.0208 -179.9966 179.9891 0.0025 -0.0133 -179.9999 -179.9868 -0.0006 0.015 -179.9987 179.9965 -0.0011 -0.0054 179.997 -0.0198 179.7959 179.9973 -0.187 37.3503 152.1956 -91.5759 -142.667 -27.8217 88.4069 -0.017 -179.9256 179.9964 0.0877 -58.8374 70.4268 -173.0509 121.1488 -109.5869 6.9353 0.0048 179.9971 179.9917 -0.016 -70.1248 64.3193 178.0901 109.8885 -115.6674 -1.8966 -0.0024 -179.9873 179.9953 0.0104 -177.2101 -62.6339 71.5258 2.7923 117.3685 -108.4718 0.0112 179.9565 -179.8076 0.1377 0.0096 -179.9767 179.9201 -0.0662 -0.0038 -179.9491 -179.9962 0.0585 0.0002 179.9865 179.9855 -0.0282</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">203</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11026 NPrTT= 55716 LenC2= 10391 LenP2D= 34511.</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= 220 RedAO= T EigKep= 4.68D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 13 out of a maximum of 203</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="108">0.00233 0.00468 0.00843 0.00851 0.00944 0.01192 0.01379 0.01606 0.01617 0.01755 0.01875 0.02094 0.02119 0.02153 0.02154 0.02156 0.02157 0.02157 0.02160 0.02163 0.02199 0.02203 0.02306 0.02661 0.03472 0.05587 0.06317 0.06733 0.07037 0.07119 0.07177 0.07197 0.07295 0.07305 0.07349 0.09240 0.15204 0.15687 0.15762 0.15960 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16007 0.16012 0.16016 0.16026 0.16030 0.16137 0.16237 0.21639 0.21871 0.22180 0.22229 0.23432 0.23503 0.24517 0.24908 0.24947 0.25077 0.28038 0.28625 0.31964 0.32922 0.33023 0.33063 0.33276 0.33609 0.33674 0.33801 0.33868 0.34094 0.34503 0.34691 0.34829 0.34909 0.35012 0.35116 0.35185 0.35188 0.35192 0.35272 0.35284 0.35367 0.35549 0.35791 0.36150 0.40097 0.41247 0.42198 0.43424 0.44445 0.45988 0.46322 0.46464 0.46512 0.46741 0.47716 0.49151 0.52546 0.53268 0.67008 0.95163</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.04586614D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00141784 0.00000137 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000126 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="193">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="193">2.80881 1.87361 2.91506 2.91187 2.09552 2.71105 2.70631 2.71424 2.71014 2.67728 2.88320 2.67515 2.87642 2.67978 2.87033 2.68635 2.88064 2.66316 2.07184 2.66042 2.07199 2.66308 2.07206 2.65942 2.07220 2.08967 2.08495 2.09154 2.09369 2.08694 2.08464 2.08456 2.08648 2.08601 2.08785 2.08357 2.08199 2.07062 2.07058 1.86781 1.89578 1.93414 1.86754 2.05523 1.86209 1.83841 2.05513 2.13916 2.08639 2.01954 2.18193 2.08042 2.08783 2.14024 2.05512 2.09617 2.13671 2.05013 2.07766 2.14759 2.05784 2.06929 2.19172 2.02210 2.11011 2.08014 2.09293 2.11035 2.07644 2.09635 2.12039 2.07319 2.08959 2.13411 2.06324 2.08583 1.97182 1.92044 1.95461 1.87203 1.86826 1.87190 1.94850 1.96379 1.92595 1.86704 1.87115 1.88339 1.94517 1.95456 1.92601 1.86455 1.88486 1.88574 1.91281 1.96595 1.94692 1.89293 1.89895 1.84375 2.08345 2.10006 2.09961 2.07494 2.10521 2.10295 0.63898 2.92246 -1.36518 -1.67327 1.39189 2.39423 -0.82379 0.33444 -2.88358 2.96202 -0.12415 -1.12412 2.07289 0.94825 -2.13792 3.09619 -0.04645 0.02864 -3.11401 -3.09779 0.02929 -0.03395 3.09313 -3.13894 -0.01779 -0.04934 3.07181 3.12786 -0.00029 0.04348 -3.08467 -0.00283 3.13951 3.13976 -0.00108 0.89801 2.98966 -1.21328 -2.24461 -0.15296 1.92728 0.02039 -3.13213 -3.10175 0.02892 -1.02168 1.07788 -3.10070 2.09998 -2.08365 0.02096 0.01396 -3.13495 -3.11387 0.02041 -0.89948 1.18816 -2.99359 2.22776 -1.96778 0.13365 -0.00937 3.13526 3.12007 -0.01848 -3.13088 -1.02186 1.04817 0.02384 2.13285 -2.08030 -0.01740 3.13676 3.12345 -0.00559 0.01411 3.14157 -3.11643 0.01103 0.01178 3.14082 -3.12244 0.00660 -0.01972 3.13599 3.11879 -0.00869</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="193">0.00007 0.00001 0.00004 0.00003 -0.00002 0.00002 0.00009 0.00009 0.00003 0.00008 0.00004 0.00003 -0.00001 -0.00001 -0.00004 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00006 0.00001 -0.00006 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00007 0.00004 0.00001 0.00003 0.00003 -0.00004 0.00010 -0.00007 -0.00003 0.00004 0.00000 -0.00004 0.00001 0.00009 -0.00010 0.00000 0.00010 -0.00010 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00005 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="193">-0.00002 -0.00002 0.00001 0.00007 -0.00007 0.00005 0.00010 -0.00005 0.00003 0.00003 -0.00001 0.00003 0.00001 -0.00003 -0.00008 0.00001 0.00001 -0.00006 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00007 -0.00002 -0.00004 0.00002 -0.00003 -0.00004 0.00002 -0.00002 -0.00010 -0.00008 -0.00007 0.00005 0.00000 0.00000 -0.00006 -0.00014 0.00003 -0.00001 -0.00006 0.00038 -0.00018 0.00045 -0.00037 -0.00009 0.00004 -0.00002 -0.00003 0.00001 0.00034 -0.00034 0.00001 0.00010 -0.00012 0.00006 -0.00002 -0.00004 0.00003 0.00002 -0.00005 0.00005 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00003 0.00009 -0.00005 0.00002 -0.00013 0.00013 -0.00006 -0.00009 0.00012 -0.00002 0.00005 -0.00003 -0.00004 -0.00023 0.00009 0.00007 -0.00006 0.00010 0.00003 -0.00003 0.00014 -0.00006 0.00006 -0.00006 -0.00005 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00002 -0.00019 -0.00036 -0.00057 -0.00077 -0.00099 -0.00063 -0.00086 -0.00065 -0.00087 0.00108 0.00140 0.00086 0.00117 0.00118 0.00149 -0.00023 0.00001 0.00000 0.00024 0.00038 0.00020 0.00017 0.00000 0.00029 0.00028 0.00000 -0.00001 -0.00038 -0.00032 -0.00006 0.00000 -0.00019 -0.00012 -0.00041 -0.00034 -0.00028 -0.00042 -0.00052 -0.00005 -0.00019 -0.00029 0.00009 0.00014 0.00010 0.00015 -0.00081 -0.00072 -0.00070 -0.00082 -0.00073 -0.00071 -0.00017 -0.00026 -0.00001 -0.00009 -0.00115 -0.00132 -0.00117 -0.00132 -0.00149 -0.00134 0.00004 0.00008 -0.00002 0.00002 0.00019 0.00034 0.00033 0.00025 0.00040 0.00039 0.00019 0.00016 0.00012 0.00009 -0.00011 -0.00004 -0.00017 -0.00010 -0.00001 0.00002 0.00008 0.00011 0.00005 -0.00002 0.00000 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="193">0.00021 0.00003 0.00002 0.00006 0.00003 -0.00015 0.00019 0.00015 0.00004 0.00016 0.00007 0.00006 0.00000 -0.00001 -0.00011 0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00012 0.00000 0.00001 0.00000 -0.00004 -0.00004 0.00005 0.00010 -0.00003 -0.00004 0.00016 0.00003 -0.00014 -0.00010 0.00000 0.00005 0.00001 0.00001 0.00011 -0.00036 0.00013 0.00012 0.00025 0.00004 -0.00017 -0.00006 0.00007 0.00002 0.00009 0.00001 -0.00010 0.00005 -0.00004 0.00000 0.00002 0.00029 -0.00031 -0.00007 -0.00001 0.00009 0.00009 -0.00002 -0.00007 -0.00003 0.00000 0.00004 0.00002 0.00001 -0.00003 0.00006 0.00000 -0.00005 -0.00002 0.00002 0.00000 0.00011 0.00003 -0.00008 -0.00001 -0.00011 0.00007 -0.00007 0.00018 -0.00002 -0.00012 0.00000 0.00002 -0.00037 0.00027 0.00010 -0.00025 0.00016 0.00009 0.00003 0.00001 0.00001 0.00010 0.00009 -0.00024 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00032 0.00047 0.00039 -0.00042 0.00015 -0.00048 0.00009 -0.00044 0.00013 -0.00057 -0.00034 -0.00074 -0.00052 -0.00068 -0.00045 0.00050 -0.00036 -0.00006 -0.00092 -0.00038 0.00013 0.00020 0.00071 0.00036 -0.00004 0.00016 -0.00025 -0.00044 -0.00035 -0.00021 -0.00013 -0.00018 -0.00042 0.00064 0.00039 0.00188 0.00195 0.00201 0.00104 0.00111 0.00117 0.00002 -0.00001 0.00040 0.00037 -0.00141 -0.00148 -0.00135 -0.00180 -0.00188 -0.00175 -0.00011 0.00021 -0.00059 -0.00028 -0.00202 -0.00241 -0.00205 -0.00152 -0.00191 -0.00155 0.00010 0.00019 0.00002 0.00011 -0.00019 -0.00004 -0.00033 -0.00011 0.00004 -0.00025 0.00027 -0.00013 0.00051 0.00012 -0.00014 -0.00012 -0.00011 -0.00009 -0.00012 0.00027 -0.00044 -0.00005 0.00008 0.00006 -0.00002 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="193">0.00019 0.00001 0.00003 0.00013 -0.00004 -0.00010 0.00029 0.00010 0.00007 0.00019 0.00007 0.00008 0.00001 -0.00004 -0.00019 0.00003 0.00001 -0.00009 0.00000 -0.00003 -0.00002 0.00013 -0.00002 -0.00001 0.00000 -0.00011 -0.00006 0.00001 0.00012 -0.00006 -0.00008 0.00018 0.00001 -0.00024 -0.00018 -0.00006 0.00010 0.00001 0.00001 0.00005 -0.00050 0.00015 0.00011 0.00019 0.00042 -0.00035 0.00039 -0.00030 -0.00007 0.00013 -0.00002 -0.00014 0.00005 0.00029 -0.00035 0.00003 0.00040 -0.00043 -0.00001 -0.00003 0.00005 0.00012 0.00000 -0.00012 0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00004 0.00006 0.00002 -0.00007 -0.00003 0.00007 -0.00004 0.00020 -0.00003 -0.00006 -0.00015 0.00001 0.00001 -0.00015 0.00030 -0.00004 -0.00007 -0.00003 -0.00002 -0.00059 0.00036 0.00017 -0.00031 0.00026 0.00012 0.00000 0.00014 -0.00004 0.00016 0.00002 -0.00029 -0.00004 0.00000 0.00005 0.00000 0.00003 -0.00003 0.00013 0.00010 -0.00017 -0.00119 -0.00085 -0.00111 -0.00076 -0.00109 -0.00074 0.00051 0.00105 0.00011 0.00065 0.00050 0.00104 0.00027 -0.00035 -0.00005 -0.00068 0.00000 0.00033 0.00037 0.00070 0.00066 0.00024 0.00016 -0.00026 -0.00082 -0.00067 -0.00027 -0.00012 -0.00037 -0.00054 0.00023 0.00005 0.00160 0.00153 0.00149 0.00099 0.00092 0.00088 0.00011 0.00014 0.00050 0.00053 -0.00221 -0.00221 -0.00205 -0.00262 -0.00261 -0.00246 -0.00028 -0.00006 -0.00060 -0.00037 -0.00317 -0.00373 -0.00322 -0.00284 -0.00340 -0.00289 0.00013 0.00027 0.00000 0.00014 0.00000 0.00030 0.00000 0.00014 0.00044 0.00014 0.00046 0.00003 0.00063 0.00021 -0.00024 -0.00016 -0.00027 -0.00019 -0.00013 0.00029 -0.00036 0.00006 0.00012 0.00004 -0.00002 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="193">2.80900 1.87362 2.91509 2.91200 2.09548 2.71095 2.70660 2.71434 2.71022 2.67748 2.88327 2.67524 2.87642 2.67974 2.87014 2.68638 2.88065 2.66307 2.07183 2.66039 2.07197 2.66320 2.07204 2.65941 2.07220 2.08956 2.08489 2.09155 2.09381 2.08688 2.08456 2.08474 2.08649 2.08577 2.08767 2.08350 2.08209 2.07063 2.07059 1.86786 1.89528 1.93430 1.86765 2.05542 1.86251 1.83806 2.05552 2.13886 2.08631 2.01967 2.18191 2.08028 2.08788 2.14053 2.05477 2.09620 2.13710 2.04970 2.07765 2.14756 2.05789 2.06941 2.19172 2.02198 2.11013 2.08011 2.09294 2.11038 2.07645 2.09631 2.12045 2.07320 2.08951 2.13408 2.06331 2.08579 1.97202 1.92041 1.95455 1.87188 1.86827 1.87191 1.94835 1.96409 1.92592 1.86697 1.87112 1.88337 1.94458 1.95491 1.92618 1.86424 1.88511 1.88586 1.91281 1.96609 1.94688 1.89309 1.89897 1.84346 2.08341 2.10006 2.09966 2.07494 2.10524 2.10292 0.63911 2.92256 -1.36535 -1.67446 1.39104 2.39313 -0.82456 0.33336 -2.88433 2.96254 -0.12309 -1.12401 2.07355 0.94875 -2.13688 3.09646 -0.04681 0.02858 -3.11468 -3.09779 0.02962 -0.03358 3.09383 -3.13828 -0.01755 -0.04918 3.07154 3.12704 -0.00096 0.04321 -3.08479 -0.00319 3.13897 3.13999 -0.00103 0.89961 2.99119 -1.21179 -2.24362 -0.15204 1.92816 0.02050 -3.13199 -3.10125 0.02944 -1.02389 1.07567 -3.10275 2.09736 -2.08626 0.01850 0.01368 -3.13500 -3.11447 0.02004 -0.90265 1.18444 -2.99681 2.22492 -1.97118 0.13076 -0.00924 3.13553 3.12007 -0.01834 -3.13088 -1.02156 1.04817 0.02398 2.13329 -2.08016 -0.01694 3.13679 3.12408 -0.00538 0.01387 3.14141 -3.11670 0.01084 0.01165 3.14111 -3.12279 0.00667 -0.01960 3.13603 3.11877 -0.00879</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">0.000105 0.000028 0.006264 0.001418</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">-5.962984e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 38 3 4 19 5 7 6 8 9 13 10 14 11 15 12 16 17 20 18 21 17 22 18 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4864 0.9915 1.5426 1.5409 1.1089 1.4346 1.4321 1.4363 1.4341 1.4168 1.5257 1.4156 1.5221 1.4181 1.5189 1.4216 1.5244 1.4093 1.0964 1.4078 1.0964 1.4092 1.0965 1.4073 1.0966 1.1058 1.1033 1.1068 1.1079 1.1044 1.1031 1.1031 1.1041 1.1039 1.1048 1.1026 1.1017 1.0957 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">2 1 1 1 3 3 4 2 2 5 2 2 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 17 6 6 18 7 7 17 8 8 18 5 5 5 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 9 9 11 10 10 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">38 3 4 19 4 19 19 5 7 7 6 8 8 9 13 13 10 14 14 11 15 15 12 16 16 17 20 20 18 21 21 17 22 22 18 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 11 36 36 12 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">107.0174 108.62 110.8183 107.0021 117.7559 106.6898 105.3332 117.7504 122.565 119.5411 115.711 125.0155 119.1991 119.6238 122.6265 117.7497 120.1018 122.4244 117.4639 119.0414 123.0478 117.9058 118.5618 125.5764 115.8578 120.9006 119.183 119.9163 120.9139 118.9713 120.1118 121.4894 118.7848 119.7245 122.2756 118.2149 119.5092 112.9771 110.033 111.991 107.2593 107.0432 107.2521 111.6411 112.5169 110.349 106.9734 107.2089 107.9102 111.4502 111.9878 110.352 106.8306 107.9943 108.0448 109.5962 112.6407 111.5502 108.4569 108.8017 105.6388 119.3726 120.3247 120.2988 118.8852 120.6194 120.4904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">38 38 38 1 1 4 4 19 19 1 1 3 3 19 19 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 13 13 3 3 3 9 9 9 4 4 14 14 4 4 4 10 10 10 3 3 15 15 3 3 3 11 11 11 4 4 16 16 4 4 4 12 12 12 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">3 4 19 5 7 5 7 5 7 6 8 6 8 6 8 9 13 9 13 11 15 11 15 10 14 10 14 12 16 12 16 17 20 17 20 24 25 26 24 25 26 18 21 18 21 27 28 29 27 28 29 17 22 17 22 30 31 32 30 31 32 18 23 18 23 33 34 35 33 34 35 11 36 11 36 12 37 12 37 9 36 9 36 10 37 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">36.611 167.4445 -78.2189 -95.8711 79.7495 137.1795 -47.1999 19.1622 -165.2172 169.7114 -7.1131 -64.4075 118.768 54.3305 -122.494 177.3986 -2.6615 1.6407 -178.4194 -177.4904 1.6782 -1.9453 177.2233 -179.8478 -1.0192 -2.8269 176.0016 179.2133 -0.0164 2.491 -176.7387 -0.1621 179.8807 179.8951 -0.0621 51.4522 171.2949 -69.5158 -128.6068 -8.7641 110.4251 1.1685 -179.4576 -177.7171 1.6567 -58.5377 61.758 -177.657 120.3201 -119.3841 1.2009 0.7997 -179.6193 -178.4117 1.1693 -51.5362 68.0768 -171.5201 127.6413 -112.7457 7.6574 -0.5371 179.6373 178.7667 -1.059 -179.386 -58.5485 60.0555 1.3658 122.2033 -119.1927 -0.9967 179.7228 178.9602 -0.3202 0.8086 179.9987 -178.5582 0.6319 0.6748 179.9554 -178.9024 0.3783 -1.13 179.6788 178.6935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.1459"
                                 y3="-1.4194"
                                 z3="-1.8751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.0098"
                                 y3="-0.1758"
                                 z3="-1.1722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.2480"
                                 y3="-0.1912"
                                 z3="-0.3332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.2515"
                                 y3="0.1706"
                                 z3="-0.3901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.3093"
                                 y3="0.6603"
                                 z3="-0.6403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.3395" y3="1.4032" z3="0.2265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3414"
                                 y3="-1.0572"
                                 z3="0.7564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.2714"
                                 y3="-0.7580"
                                 z3="-0.3198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.4639"
                                 y3="0.6462"
                                 z3="0.1424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.4941"
                                 y3="1.7203"
                                 z3="0.9421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.4961"
                                 y3="-1.0713"
                                 z3="1.5389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.4259"
                                 y3="-0.4409"
                                 z3="0.3960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.2345"
                                 y3="1.5970"
                                 z3="-1.8016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.2369"
                                 y3="2.4081"
                                 z3="0.1510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.2194"
                                 y3="-1.9790"
                                 z3="1.1067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.1775"
                                 y3="-2.0916"
                                 z3="-0.9862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.5573"
                                 y3="-0.2196"
                                 z3="1.2318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.5372"
                                 y3="0.7982"
                                 z3="1.0269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.0286"
                                 y3="0.5616"
                                 z3="-1.9750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.2978"
                                 y3="1.3060"
                                 z3="-0.0823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.5980"
                                 y3="2.6801"
                                 z3="1.4411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.5881"
                                 y3="-1.7386"
                                 z3="2.3917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.2501"
                                 y3="-1.1450"
                                 z3="0.4741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.7234"
                                 y3="1.1924"
                                 z3="-2.6773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.2535"
                                 y3="1.7845"
                                 z3="-2.1684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.8446"
                                 y3="2.5766"
                                 z3="-1.5294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.0376"
                                 y3="2.6584"
                                 z3="-0.8898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.6411"
                                 y3="2.1159"
                                 z3="0.7247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.5618"
                                 y3="3.3558"
                                 z3="0.6009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.1340"
                                 y3="-2.7603"
                                 z3="0.3572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.6955"
                                 y3="-1.4829"
                                 z3="1.4099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.4935"
                                 y3="-2.5399"
                                 z3="2.0126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.0893"
                                 y3="-2.6570"
                                 z3="-0.7386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.4065"
                                 y3="-2.7821"
                                 z3="-0.6731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.2524"
                                 y3="-2.0004"
                                 z3="-2.0770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.4559"
                                 y3="-0.2301"
                                 z3="1.8416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.4360"
                                 y3="1.0450"
                                 z3="1.5844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.7367"
                                 y3="-1.7351"
                                 z3="-2.1338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1812999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O/c1-11-7-5-8-12(2)15(11)17(18)16-13(3)9-6-10-14(16)4/h5-10,17-18H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,14,16,17,18,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OCC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s5;s6;s7;s8;s9s11;s10s12;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 1.436959 0.000000 2.414309 1.495760 0.000000 2.440425 1.523992 2.526190 0.000000 3.446432 2.503933 1.394891 3.603013 0.000000 3.715976 2.504039 3.090393 1.381029 3.823216 0.000000 3.044346 2.503901 1.394958 3.089512 2.416073 3.677171 0.000000 2.715540 2.503880 3.564775 1.381100 4.805945 2.416126 3.781541 0.000000 4.622517 3.786115 2.416122 4.769145 1.394962 4.863412 2.789906 5.922759 0.000000 4.827875 3.786156 4.391302 2.391732 5.167228 1.394897 4.739204 2.789975 6.106634 0.000000 4.330904 3.785984 2.416007 4.394071 2.789668 4.749460 1.394933 5.126595 2.415917 5.749026 0.000000 4.107768 3.785969 4.737027 2.391631 5.931195 2.789713 4.820463 1.394917 6.979645 2.416043 6.064133 0.000000 3.843225 2.913461 2.515361 4.022331 1.493861 4.113906 3.792858 5.295743 2.488892 5.468341 4.283363 6.404890 0.000000 4.331642 2.913462 3.032448 2.515673 3.188118 1.493737 3.855625 3.792760 4.098815 2.488747 4.637001 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3.385845 5.700299 2.165537 5.473125 3.876592 6.524569 1.086744 6.327118 3.393861 5.919566 2.704281 5.454977 5.370077 6.807333 2.143643 4.801751 7.194509 0.000000 5.077620 4.668121 3.408137 5.111358 3.876271 5.475860 2.166281 5.650535 3.393177 6.316177 1.086748 6.468001 5.369825 5.495133 2.705505 5.851988 2.142913 6.768850 5.559679 4.279409 6.879257 0.000000 4.736929 4.668662 5.638313 3.386628 6.893963 3.876367 5.599310 2.166864 7.926173 3.393008 6.830113 1.086813 7.399149 5.369794 4.590443 2.706326 7.898479 2.142391 5.217073 8.909746 4.277372 7.126748 0.000000 3.310484 2.659647 2.763179 3.889137 2.185355 4.225855 4.122732 5.031927 3.358330 5.582655 4.847447 6.215153 1.091684 3.649655 5.161245 5.372290 4.542906 6.445960 1.939969 3.657112 6.152151 5.918887 7.146850 0.000000 4.680483 3.918773 3.360562 5.105100 2.119063 5.193899 4.503980 6.356583 2.584529 6.535613 4.740604 7.492859 1.099118 4.236908 5.839176 6.776246 3.958544 7.569434 3.454398 2.381457 6.933299 5.800819 8.477546 1.717780 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7110504 0.3450511 0.3116194</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"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  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">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="220">1.13230 0.85940 0.94312 0.91397 1.11596 1.09829 1.25264 0.33049 0.32850 0.47312 1.17428 0.81383 0.73327 0.67326 0.91883 0.78631 0.90638 0.12384 0.05024 0.16944 1.17427 0.81367 0.74879 0.40158 0.89147 0.87089 0.87995 -0.05434 0.10018 -0.01357 1.17426 0.81365 0.75073 0.36937 0.88909 0.92080 0.83310 -0.04293 -0.01513 0.11465 1.17433 0.81381 0.75581 0.38724 0.91378 0.83908 0.86040 -0.07858 0.04299 0.01991 1.17430 0.81379 0.75418 0.36272 0.89972 0.90021 0.82664 -0.04113 -0.11658 0.07708 1.17434 0.81375 0.75782 0.35779 0.90443 0.84022 0.86490 -0.05099 0.02194 -0.06484 1.17432 0.81376 0.75799 0.37621 0.90991 0.89899 0.81131 -0.10419 -0.06624 0.13365 1.17433 0.81401 0.75055 0.53375 0.91116 0.85700 0.87453 0.15728 0.21384 0.13876 1.17434 0.81398 0.75064 0.55045 0.90085 0.91431 0.82436 0.11053 0.22071 0.22442 1.17434 0.81397 0.75140 0.55052 0.90244 0.85606 0.88191 0.10411 0.22346 0.21549 1.17435 0.81398 0.75247 0.53052 0.90840 0.90928 0.81942 0.17007 0.18178 0.20053 1.17413 0.81423 0.72190 0.73587 0.93926 0.91865 0.90487 0.25918 0.21104 0.18857 1.17412 0.81415 0.72017 0.75447 0.92555 0.90584 0.93399 0.21642 0.21452 0.22735 1.17410 0.81414 0.71996 0.75656 0.92757 0.91104 0.93072 0.20489 0.21088 0.23615 1.17416 0.81414 0.72516 0.70944 0.93561 0.88097 0.93003 0.23750 0.18371 0.22996 1.17438 0.81408 0.75572 0.52081 0.91340 0.84033 0.87056 0.13585 0.10156 0.11535 1.17438 0.81409 0.75476 0.51444 0.90913 0.90200 0.81602 0.13760 0.01157 0.20247 0.52627 0.23708 0.52104 0.23582 0.52182 0.24084 0.52101 0.23636 0.52111 0.23466 0.51702 0.24872 0.51414 0.25731 0.51575 0.22820 0.51844 0.25424 0.51379 0.21879 0.51593 0.24860 0.51640 0.24868 0.51399 0.20628 0.51640 0.25367 0.52151 0.27335 0.52127 0.23162 0.51051 0.23649 0.52117 0.24789 0.52158 0.25150 0.49438 0.15992</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0751 0.5786 -0.0439</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1547</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.4390 -102.7850 -105.9330</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5531 3.9504 -1.7001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.0533 1.6007 -1.5474 -0.5531 3.9504 -1.7001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-8.9829 4.4120 1.0311 -2.2861 6.1818 20.9062 -14.3460 -2.6067 4.8243 7.8693</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3202.9107 -1325.6892 -870.1725 -22.5533 4.8832 62.0545 28.4542 -13.7206 2.9598 -785.1738 -676.7345 -354.5425 6.8579 19.0879 45.5058</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.012383"
                                 y3="-1.264638"
                                 z3="-2.003135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.029344"
                                 y3="-0.071997"
                                 z3="-1.117062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.313059"
                                 y3="-0.136744"
                                 z3="-0.264162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.312314"
                                 y3="0.111109"
                                 z3="-0.381687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.46099"
                                 y3="0.587492"
                                 z3="-0.728803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.47225"
                                 y3="1.352337"
                                 z3="0.323129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.421025"
                                 y3="-0.9563"
                                 z3="0.905298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.401132"
                                 y3="-0.821821"
                                 z3="-0.411577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.677076"
                                 y3="0.510931"
                                 z3="-0.005979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.670456"
                                 y3="1.619166"
                                 z3="1.028193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.654484"
                                 y3="-1.000328"
                                 z3="1.603578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.586775"
                                 y3="-0.505858"
                                 z3="0.306222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.43468"
                                 y3="1.452573"
                                 z3="-1.985298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.399548"
                                 y3="2.432236"
                                 z3="0.32796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.27563"
                                 y3="-1.803853"
                                 z3="1.431441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.415685"
                                 y3="-2.143849"
                                 z3="-1.170344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.776385"
                                 y3="-0.270288"
                                 z3="1.162746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.729378"
                                 y3="0.691445"
                                 z3="1.031916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.127576"
                                 y3="0.816343"
                                 z3="-1.773464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.549278"
                                 y3="1.068906"
                                 z3="-0.366465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.769223"
                                 y3="2.568818"
                                 z3="1.567274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.7306"
                                 y3="-1.624264"
                                 z3="2.50202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.413455"
                                 y3="-1.225974"
                                 z3="0.284437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.036909"
                                 y3="0.919059"
                                 z3="-2.868444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.456174"
                                 y3="1.785332"
                                 z3="-2.236523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.817403"
                                 y3="2.361237"
                                 z3="-1.850025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.159517"
                                 y3="2.774316"
                                 z3="-0.69814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.54604"
                                 y3="2.087034"
                                 z3="0.78218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.745465"
                                 y3="3.314015"
                                 z3="0.893409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.152427"
                                 y3="-2.440409"
                                 z3="0.638723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.549707"
                                 y3="-1.184996"
                                 z3="1.825029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.627269"
                                 y3="-2.462198"
                                 z3="2.244744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.379446"
                                 y3="-2.65716"
                                 z3="-1.001942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.60143"
                                 y3="-2.819805"
                                 z3="-0.860916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.279342"
                                 y3="-1.99069"
                                 z3="-2.252836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.720337"
                                 y3="-0.319137"
                                 z3="1.716986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.654709"
                                 y3="0.90294"
                                 z3="1.579277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.920181"
                                 y3="-1.450181"
                                 z3="-2.284057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1812999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O/c1-11-7-5-8-12(2)15(11)17(18)16-13(3)9-6-10-14(16)4/h5-10,17-18H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,14,16,17,18,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OCC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s5;s6;s7;s8;s9s11;s10s12;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 1.486358 0.000000 2.460279 1.542581 0.000000 2.492307 1.540893 2.639665 0.000000 3.342437 2.549230 1.434627 3.819065 0.000000 3.793584 2.521441 3.212510 1.436312 4.142696 0.000000 3.257102 2.609350 1.432119 3.204190 2.476915 3.746968 0.000000 2.904353 2.639538 3.779720 1.434147 5.072182 2.475799 4.044889 0.000000 4.555588 3.857494 2.464694 5.019465 1.416757 5.227986 2.841295 6.235812 0.000000 4.956877 3.840712 4.541122 2.471143 5.521153 1.415630 4.836149 2.846733 6.526014 0.000000 4.493374 3.892948 2.456349 4.572970 2.828182 4.919809 1.418081 5.445362 2.433161 5.962197 0.000000 4.322633 3.910280 4.946712 2.455003 6.232348 2.815029 5.063581 1.421555 7.341312 2.424172 6.393821 0.000000 3.656729 2.977211 2.597358 4.290810 1.525725 4.539051 3.896885 5.570865 2.519512 5.930538 4.352593 6.733827 0.000000 4.387571 2.922879 3.143770 2.593139 3.564058 1.522135 3.889727 3.891290 4.519048 2.511659 4.768313 4.334891 3.787314 0.000000 3.488555 3.091093 2.594337 3.078325 3.893712 3.774252 1.518915 3.395020 4.358238 4.534213 2.516790 4.227183 5.190368 4.429220 0.000000 2.691173 3.205242 4.330493 2.631395 5.606884 3.917123 4.520941 1.524368 6.747247 4.365633 5.891425 2.496941 6.092982 5.220180 3.758731 0.000000 5.036496 4.390577 2.849890 5.331566 2.458456 5.557521 2.466701 6.398781 1.409285 6.719367 1.409239 7.416553 3.831266 5.043701 3.831359 6.877156 0.000000 5.182070 4.396469 5.271801 2.859591 6.436738 2.456376 5.409043 2.477475 7.481001 1.407834 6.628921 1.407302 6.904962 3.822784 4.735633 3.822908 7.568258 0.000000 2.098290 1.108901 2.142834 2.123130 2.566809 2.691177 3.462808 3.306461 3.976962 4.040147 4.592381 4.457546 2.402579 2.702767 4.142314 3.949009 4.807900 4.770938 0.000000 5.378928 4.721743 3.455021 5.939349 2.173475 6.067510 3.937615 7.203130 1.096368 7.373765 3.428272 8.314310 2.690603 5.179939 5.454291 7.712245 2.174693 8.404409 4.647029 0.000000 5.919745 4.691646 5.228695 3.458521 6.045888 2.170222 5.515691 3.943067 6.947287 1.096450 6.492821 3.422320 6.399014 2.677670 5.330087 5.461572 7.146269 2.175554 4.756379 7.716835 0.000000 5.286748 4.775362 3.445853 5.260461 3.924637 5.592108 2.170411 5.955472 3.427088 6.470194 1.096489 6.780973 5.448901 5.565928 2.684264 6.343538 2.172688 7.018193 5.568847 4.334624 6.978807 0.000000 4.960234 4.799409 5.854943 3.442178 7.181457 3.911505 5.873615 2.167307 8.279968 3.418485 7.193525 1.096560 7.695665 5.431008 4.861798 2.636279 8.292059 2.168682 5.387670 9.274736 4.330083 7.490917 0.000000 3.117193 2.842507 2.901890 4.249004 2.206320 4.763199 4.258805 5.363121 3.324218 6.150871 4.905551 6.613223 1.105805 4.294534 5.385664 5.664851 4.548716 6.965248 2.203425 3.548852 6.745088 5.982607 7.493265 0.000000 4.624681 4.055370 3.489630 5.383485 2.167585 5.570338 4.639980 6.666011 2.578414 6.944175 4.811339 7.830595 1.103310 4.675644 6.037555 7.145203 3.985365 7.969406 3.497559 2.281503 7.337458 5.882651 8.795127 1.778782 0.000000 4.064300 3.107252 3.001538 4.124830 2.194883 4.069680 4.330701 5.476955 3.206637 5.382907 4.891646 6.486507 1.106797 3.108622 5.522052 6.219067 4.454135 6.469975 2.290867 3.366631 5.723475 5.971469 7.499841 1.779111 1.779499 0.000000 4.247095 2.883169 3.291061 2.919204 3.413239 2.188214 4.357364 4.247253 4.507931 3.258743 5.240653 4.849163 3.183338 1.107932 5.067948 5.431539 5.312611 4.480553 2.252199 5.019082 3.461921 6.159651 5.921467 3.602289 4.051905 2.325014 0.000000 4.393577 2.921559 2.574555 2.951668 2.863342 2.196361 3.169012 4.309561 3.592865 3.259642 3.827798 4.902018 3.410049 1.104363 3.953943 5.521280 4.017079 4.504358 2.884628 4.287410 3.440852 4.637228 5.985012 4.112652 4.203863 2.935993 1.778064 0.000000 5.467306 4.013402 4.181534 3.493679 4.510749 2.168320 4.788466 4.642129 5.312725 2.568320 5.538732 4.796796 4.676028 1.103143 5.246397 6.069348 5.776409 3.975021 3.756697 5.887453 2.259427 6.249581 5.868262 5.256326 5.457757 3.873307 1.779785 1.784892 0.000000 2.895075 2.953844 2.875713 2.982753 4.227086 4.028207 2.179310 2.963044 4.877616 4.792943 3.299018 3.955729 5.360402 4.888794 1.103104 2.912560 4.518804 4.770502 4.062447 5.952455 5.727319 3.528429 4.444854 5.327235 6.256670 5.755858 5.383364 4.583249 5.790505 0.000000 3.866509 3.198432 2.988887 2.670404 4.327594 3.089474 2.186776 2.926103 4.908610 3.604976 3.217138 3.462916 5.511980 3.917669 1.104117 3.656984 4.471061 3.776291 4.172915 5.990189 4.368503 3.378119 4.159766 5.757284 6.431650 5.628943 4.711134 3.604771 4.598624 1.772346 0.000000 4.459572 4.168011 3.488933 4.157167 4.637362 4.759334 2.166077 4.349494 4.817320 5.386327 2.580262 5.034213 6.040316 5.355735 1.103870 4.585166 3.986492 5.513329 5.210040 5.888061 6.107884 2.278667 5.547969 6.290046 6.791609 6.438095 6.058108 4.779247 6.088936 1.785415 1.786806 0.000000 3.778706 4.279739 5.377399 3.510137 6.686783 4.633495 5.438291 2.161966 7.798926 4.786552 6.778062 2.526337 7.187555 6.045691 4.473149 1.104845 7.847863 3.933470 4.995966 8.783624 5.855262 7.118798 2.184546 6.753523 8.245339 7.273980 6.321485 6.410921 6.795965 3.626626 4.262212 5.160693 0.000000 2.499655 3.205539 4.006143 2.983874 5.303808 4.338827 3.965778 2.198493 6.299789 4.941256 5.243760 3.264684 5.983947 5.517416 3.132158 1.102576 6.286186 4.521046 4.128411 7.293679 6.024708 5.612944 3.429230 5.589882 6.977028 6.285694 5.779256 5.602540 6.436931 2.119544 3.315572 3.839285 1.791001 0.000000 2.393451 3.209579 4.505251 2.975550 5.607179 4.296839 4.973579 2.184335 6.839985 4.893789 6.339983 3.234638 5.843769 5.454943 4.487392 1.101742 7.162249 4.481745 3.728604 7.716837 5.968445 6.916824 3.402496 5.241721 6.866932 5.990396 5.442060 5.815663 6.355432 3.617613 4.502195 5.375773 1.794197 1.756257 0.000000 6.093596 5.486194 3.945600 6.401752 3.450871 6.563902 3.456917 7.449752 2.178536 7.671719 2.178218 8.428122 4.697882 5.976008 4.694821 7.911325 1.095725 8.537464 5.879286 2.509322 8.028463 2.505731 9.289818 5.455281 4.653722 5.323063 6.262209 4.907981 6.614611 5.422755 5.341793 4.650209 8.858070 7.270740 8.218825 0.000000 6.251660 5.491912 6.331940 3.955247 7.487317 3.450784 6.389488 3.466541 8.490309 2.180352 7.552967 2.178500 7.954101 4.691581 5.626439 4.675100 8.522517 1.095706 5.841115 9.408870 2.516019 7.860089 2.503415 8.034938 9.006961 7.468265 5.375446 5.393072 4.643908 5.686226 4.612040 6.298118 4.578569 5.397767 5.357289 9.455365 0.000000 0.991473 2.013668 2.441198 3.322751 2.990822 4.513896 3.265999 3.864213 4.078733 5.769278 4.280640 5.283365 3.287695 4.861839 3.787540 3.584625 4.629309 6.099233 2.454804 4.815942 6.678084 5.120006 5.924113 2.683633 4.111211 3.939581 4.639748 4.696134 5.963911 3.267060 4.372125 4.649733 4.646225 3.203080 3.245008 5.632831 7.179271 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7022017 0.3035349 0.2898642</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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11026 NPrTT= 55716 LenC2= 10299 LenP2D= 33906.</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= 220 RedAO= T EigKep= 5.17D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38.</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">-733.596980232529</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.726552516695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129572284166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.962845177828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236292661134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.973359651481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010514473653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.980600846627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007241195146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.981302114209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000701267582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.981341482479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039368269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.981343967524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002485045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.981961552772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000617585248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.981963038001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001485229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.981962740687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000297314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.981963201133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000460446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.981963218539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.981963219656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.981963219793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.981963219828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.981963219866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-733.981963220</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.317343286438e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.421832306058e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.598863295976e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=301063931.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166906 IEndB=      166906 NGot=  4160749568 MDV=  3865082458</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3865082458 LenY=  3865033617</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=  24310 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">-8.16395217e-01 2.27632795e-01 -1.72543021e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003499734 -0.013742092 -0.013164417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012270219 0.016625701 -0.002722581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002810616 0.005943808 -0.006965563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024422992 -0.017693327 -0.017286891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004039623 0.008586721 -0.012393783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002126023 0.021883094 0.011184442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009338988 -0.010638295 0.013255866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010138098 -0.021269364 -0.002071474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009955501 0.002076371 0.003974087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008708257 0.004748595 0.006637498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007244778 -0.001378306 0.005426478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011265563 0.001008856 0.004848334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024611727 0.003010405 -0.014021823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011994173 0.019023064 0.008107503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018900137 -0.017912392 0.028767691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050164447 -0.024613976 -0.003527652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009929380 0.001163232 0.006101056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009965814 0.003096675 0.006058594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009818359 0.015607016 -0.001268199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003782953 0.004451516 -0.003390676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001947938 0.006360202 0.001979586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002417205 -0.004680775 0.004239978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002767671 -0.006275433 -0.001309131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009009684 0.000348819 -0.002604600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006451445 0.002729683 -0.000091751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007681908 0.006432806 -0.000156225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010666847 -0.000946947 -0.007016352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010808091 -0.004290136 -0.003928521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004078067 0.004281253 0.003255757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012644534 -0.001397600 -0.009667383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011630695 0.003125337 -0.010235330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005304920 -0.002589700 0.006160464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012637409 -0.000520228 0.005554039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010927796 0.002755996 -0.002984671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009180204 -0.002028545 -0.002160641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005849657 -0.000007507 0.003873322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005812621 0.001640744 0.003637393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015867864 -0.004915274 -0.006094421</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050164447</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010775576</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029540092999</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029556115027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016022027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029555789903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000325123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029556217058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000427155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029556228381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029556230630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029556230796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029556230810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029556230839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-734.029556231</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.301197154582e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.337018720765e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.557332893066e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=301063931.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166906 IEndB=      166906 NGot=  4160749568 MDV=  3865082458</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3865082458 LenY=  3865033617</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="220">-18.757962 -9.957023 -9.919677 -9.916461 -9.913314 -9.907860 -9.907610 -9.906346 -9.905996 -9.902387 -9.900320 -9.899439 -9.894237 -9.891555 -9.889422 -9.886199 -9.880954 -9.869371 -0.926154 -0.784262 -0.771439 -0.711551 -0.706954 -0.696432 -0.678735 -0.644207 -0.624027 -0.612795 -0.599240 -0.587377 -0.534227 -0.518715 -0.508129 -0.505918 -0.458649 -0.445350 -0.437315 -0.418005 -0.404653 -0.390906 -0.387443 -0.378043 -0.375039 -0.369235 -0.361223 -0.360029 -0.358271 -0.354257 -0.347598 -0.344919 -0.339766 -0.326175 -0.318402 -0.309718 -0.302159 -0.299519 -0.297896 -0.289135 -0.287858 -0.264635 -0.228578 -0.215515 -0.212696 -0.203258 -0.198767 -0.048003 -0.034187 -0.028244 -0.020982 0.045755 0.071181 0.083874 0.091906 0.095659 0.103356 0.107211 0.119243 0.123785 0.127322 0.132127 0.135835 0.143517 0.146587 0.147905 0.152300 0.154194 0.160835 0.164374 0.167578 0.169993 0.175239 0.186594 0.193541 0.198779 0.203862 0.207752 0.220830 0.225991 0.241650 0.247457 0.250758 0.257701 0.262831 0.264291 0.271994 0.275064 0.294906 0.297437 0.307698 0.308797 0.319765 0.329169 0.334069 0.337770 0.346304 0.351400 0.363906 0.366923 0.370647 0.376574 0.381665 0.386375 0.391773 0.391986 0.396785 0.406017 0.412192 0.414397 0.418486 0.421510 0.427120 0.434444 0.442231 0.445010 0.453779 0.458103 0.465688 0.469200 0.483884 0.516373 0.540908 0.541676 0.544371 0.554391 0.566021 0.586832 0.595853 0.606910 0.620554 0.625662 0.635188 0.638220 0.653544 0.692123 0.695594 0.703036 0.723943 0.742336 0.785704 0.795345 0.817355 0.826915 0.840604 0.882248 0.887846 0.912077 0.920546 0.942511 0.961749 0.966656 0.978671 0.987206 1.003822 1.012229 1.035999 1.064488 1.071071 1.081110 1.090047 1.101144 1.110901 1.119304 1.126910 1.151287 1.174547 1.184195 1.193527 1.219434 1.230929 1.248269 1.261123 1.276193 1.282688 1.289399 1.329756 1.345143 1.359049 1.431512 1.447031 1.467434 1.472293 1.798071 22.303814 22.389476 22.560160 22.567824 22.603427 22.611844 22.632627 22.645569 22.664126 22.676466 22.690201 22.707027 22.711420 22.723754 22.738261 22.810413 22.820210 41.553721</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="220">29.117533 15.958037 15.955531 15.955132 15.954092 15.954994 15.954678 15.955688 15.955408 15.954597 15.954359 15.955519 15.955284 15.954461 15.954499 15.955174 15.954797 15.955434 2.502282 1.497013 1.480698 1.479225 1.535767 1.530706 1.577524 1.494423 1.435476 1.499196 1.512727 1.528091 1.459135 1.429485 1.464919 1.499951 1.372719 1.089036 1.214528 1.226155 1.331202 1.416588 1.168415 1.164893 1.194417 1.057335 1.110285 1.205722 1.131394 1.179472 1.036664 1.295472 1.160211 1.270401 1.321640 1.188959 1.308823 1.344386 1.447732 1.175690 1.466693 1.778708 1.774600 1.254428 1.438624 1.203935 1.448897 1.483075 1.412339 1.422934 1.435632 1.406719 1.329843 1.392655 1.217450 1.318766 1.128884 1.350225 1.306502 1.246338 1.278135 1.114534 1.461196 1.222026 1.086894 1.171956 1.242285 1.151170 1.256651 1.095794 1.132901 1.275950 1.179663 1.251525 1.047509 1.189859 1.252625 1.001556 1.319975 1.740917 1.210672 1.264573 1.457322 1.257731 1.280705 1.174231 1.241213 1.366088 1.723842 1.719875 1.409110 1.336330 1.586781 1.349737 1.485990 1.687256 1.876988 1.580815 1.656735 2.068105 1.683961 2.021947 2.175198 2.047515 2.020498 1.929786 1.790924 1.542246 1.584434 1.978261 1.847163 2.255751 2.039999 1.991537 1.891503 1.989304 1.931558 1.851247 2.013694 1.839053 2.012770 2.421524 2.062690 2.118632 2.217508 2.227360 2.143820 1.989451 1.828268 1.933488 2.192977 2.855127 2.197242 3.247034 2.284986 2.251820 2.489224 2.452417 2.228253 2.613363 2.482536 2.368087 2.572291 2.332739 2.346201 2.981634 2.652638 2.953794 2.974268 2.993163 3.110790 3.010504 2.906330 2.959397 2.863307 2.881974 2.983441 2.762860 2.726233 2.662347 2.635554 2.668996 2.828291 2.753615 2.792451 2.667112 2.616372 2.685497 2.669724 2.856841 2.899972 2.904603 2.785294 2.723111 2.729181 3.070772 2.771518 2.948184 2.738957 2.888324 2.922086 2.930177 3.060780 4.981667 57.412585 57.409587 57.411176 57.410591 57.408261 57.406703 57.398840 57.401626 57.390100 57.390605 57.400277 57.400066 57.395239 57.399510 57.393699 57.388728 57.387231 105.845495</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.301197154582D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3799.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-17T14:46:04.000+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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.447795 -0.349688 0.187095 0.192404 0.271227 0.349075 0.380651 0.294292 -0.425206 -0.484580 -0.473695 -0.460802 -0.867695 -0.886579 -0.885995 -0.820665 -0.242043 -0.236443 0.236655 0.243138 0.237346 0.242629 0.244224 0.234260 0.228546 0.256044 0.227320 0.267421 0.235468 0.234921 0.279726 0.229932 0.205138 0.247117 0.252992 0.230938 0.226919 0.345708</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="60">-9.90786 -9.90761 -9.90635 -9.90600 -9.90239 -9.90032 -9.89944 -9.89424 -9.89156 -9.88942 -9.88620 -9.88095 -9.86937 -0.92615 -0.78426 -0.77144 -0.71155 -0.70695 -0.69643 -0.67874 -0.64421 -0.62403 -0.61280 -0.59924 -0.58738 -0.53423 -0.51871 -0.50813 -0.50592 -0.45865 -0.44535 -0.43732 -0.41800 -0.40465 -0.39091 -0.38744 -0.37804 -0.37504 -0.36923 -0.36122 -0.36003 -0.35827 -0.35426 -0.34760 -0.34492 -0.33977 -0.32618 -0.31840 -0.30972 -0.30216 -0.29952 -0.29790 -0.28913 -0.28786 -0.26463 -0.22858 -0.21552 -0.21270 -0.20326 -0.19877</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.04800 -0.03419 -0.02824 -0.02098 0.04575 0.07118 0.08387 0.09191 0.09566 0.10336 0.10721 0.11924 0.12379 0.12732 0.13213 0.13584 0.14352 0.14659 0.14791 0.15230 0.15419 0.16083 0.16437 0.16758 0.16999 0.17524 0.18659 0.19354 0.19878 0.20386 0.20775 0.22083 0.22599 0.24165 0.24746 0.25076 0.25770 0.26283 0.26429 0.27199 0.27506 0.29491 0.29744 0.30770 0.30880 0.31977 0.32917 0.33407 0.33777 0.34630 0.35140 0.36391 0.36692 0.37065 0.37657 0.38167 0.38637 0.39177 0.39199 0.39678 0.40602 0.41219 0.41440 0.41849 0.42151 0.42712 0.43444 0.44223 0.44501 0.45378 0.45810 0.46569 0.46920 0.48388 0.51637 0.54091 0.54168 0.54437 0.55439 0.56602 0.58683 0.59585 0.60691 0.62055 0.62566 0.63519 0.63822 0.65354 0.69212 0.69559 0.70304 0.72394 0.74234 0.78570 0.79534 0.81735 0.82692 0.84060 0.88225 0.88785 0.91208 0.92055 0.94251 0.96175 0.96666 0.97867 0.98721 1.00382 1.01223 1.03600 1.06449 1.07107 1.08111 1.09005 1.10114 1.11090 1.11930 1.12691 1.15129 1.17455 1.18419 1.19353 1.21943 1.23093 1.24827 1.26112 1.27619 1.28269 1.28940 1.32976 1.34514 1.35905 1.43151 1.44703 1.46743 1.47229 1.79807 22.30381 22.38948 22.56016 22.56782 22.60343 22.61184 22.63263 22.64557 22.66413 22.67647 22.69020 22.70703 22.71142 22.72375 22.73826 22.81041 22.82021 41.55372</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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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">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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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">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">1.13237 0.85939 0.94534 0.92974 1.09302 1.12894 1.20873 0.32135 0.38429 0.44915 1.17440 0.81380 0.72763 0.74029 0.90180 0.80554 0.84967 0.11900 0.08381 0.13674 1.17438 0.81377 0.74342 0.48899 0.87598 0.83930 0.86874 -0.06494 0.09496 -0.01179 1.17437 0.81377 0.74532 0.46404 0.87195 0.88922 0.82143 -0.08534 -0.04990 0.11983 1.17441 0.81390 0.75276 0.42180 0.91045 0.80766 0.85332 -0.13402 0.07641 0.01974 1.17440 0.81386 0.75167 0.42405 0.88724 0.87366 0.81494 -0.02782 -0.11580 0.08546 1.17442 0.81381 0.75569 0.42977 0.90113 0.80896 0.85661 -0.05747 0.03292 -0.05422 1.17442 0.81385 0.75361 0.44751 0.89133 0.86977 0.80507 -0.10831 -0.04031 0.11489 1.17439 0.81405 0.75142 0.54662 0.91133 0.83064 0.87407 0.14899 0.22420 0.15487 1.17438 0.81403 0.75142 0.55180 0.89266 0.90202 0.82227 0.10427 0.21357 0.22463 1.17439 0.81402 0.75175 0.55857 0.90154 0.83306 0.88032 0.08561 0.23533 0.20988 1.17440 0.81402 0.75285 0.54162 0.89909 0.89523 0.81781 0.15253 0.17935 0.20324 1.17419 0.81425 0.72064 0.74883 0.93538 0.90604 0.88982 0.28189 0.20456 0.18248 1.17418 0.81422 0.71980 0.75934 0.91737 0.89524 0.92061 0.22413 0.20438 0.23471 1.17417 0.81420 0.71960 0.76621 0.91002 0.90550 0.92323 0.19716 0.21440 0.22302 1.17420 0.81424 0.72437 0.72794 0.93090 0.87176 0.92540 0.21868 0.18296 0.23413 1.17442 0.81411 0.75544 0.53161 0.92067 0.81395 0.87089 0.12196 0.13818 0.09931 1.17441 0.81412 0.75411 0.53103 0.90706 0.88711 0.81551 0.13328 0.03720 0.19359 0.51928 0.26371 0.51715 0.24980 0.51751 0.25297 0.51685 0.25002 0.51749 0.25406 0.51078 0.25641 0.51210 0.25221 0.50900 0.24736 0.50996 0.27607 0.50777 0.23005 0.51290 0.25419 0.50972 0.25142 0.50632 0.23160 0.51295 0.26556 0.51494 0.28002 0.51068 0.26005 0.50690 0.23779 0.51608 0.25723 0.51642 0.25999 0.48701 0.16529</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.452327 -0.352675 0.177196 0.235311 0.303567 0.318343 0.338368 0.278166 -0.430572 -0.451046 -0.444468 -0.430147 -0.858072 -0.863995 -0.847504 -0.804582 -0.240544 -0.247412 0.217002 0.233053 0.229520 0.233131 0.228452 0.232814 0.235688 0.243644 0.213965 0.262175 0.232919 0.238859 0.262086 0.221486 0.205041 0.229271 0.255309 0.226689 0.223592 0.347698</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">-7.56770881e-01 2.88544049e-01 3.22650067e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9235 0.7334 0.0820</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0602</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.8565 -104.6922 -106.3717</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4657 4.8123 -2.2544</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4503 -0.3854 -2.0649 -1.4657 4.8123 -2.2544</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.5494 9.2778 2.6604 4.2454 2.1385 16.9930 -17.3882 -0.9745 6.0513 13.3913</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3540.7788 -1250.8290 -996.4299 -36.3047 2.4823 55.1315 17.7718 -22.1118 -4.3896 -840.7110 -765.5162 -357.9533 3.1827 11.8600 49.1992</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-734.0295562</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.162E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.812E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.8217689,-0.2865544,-1.5352145,-1.0896787,3.5778289,-1.6760657</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H20O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7567709 0.288544 0.032265</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.01238281"
                        y3="-1.26463837"
                        z3="-2.00313485">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000044643 -0.000056805 -0.000019176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000047430 0.000079072 0.000037891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000040313 0.000032156 -0.000104772</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000109078 -0.000062258 0.000000660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000049999 0.000004925 -0.000018858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000020040 -0.000119247 0.000072044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007458 0.000015989 0.000018897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000082914 0.000011511 0.000049090</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000017762 0.000041131 0.000007899</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000054746 -0.000034857 -0.000013420</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000019077 -0.000028975 0.000001573</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000050194 0.000032735 -0.000042724</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009455 0.000006757 -0.000002696</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000044956 -0.000000531 0.000022034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003046 0.000008653 0.000006169</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005172 -0.000011569 0.000010943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007586 0.000003486 -0.000005251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006601 0.000005395 -0.000002608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000032310 0.000042091 0.000008865</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000014201 0.000001572 0.000001755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010122 0.000013444 0.000011247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002406 0.000017400 -0.000017680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002308 0.000015122 -0.000014726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008235 -0.000020480 0.000004520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001440 -0.000021264 -0.000063915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000040161 -0.000022697 -0.000021986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000025445 0.000048055 -0.000034468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000038824 0.000022968 -0.000010019</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004494 -0.000004281 -0.000023515</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000019730 -0.000006999 -0.000018113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002366 0.000002451 0.000002829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000006534 -0.000005155 0.000000728</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003941 -0.000004293 -0.000018253</array>
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                  <atom elementType="C"
                        id="a2"
                        x3="-0.02934391"
                        y3="-0.07199694"
                        z3="-1.11706242"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.31305929"
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                        z3="-0.26416191"/>
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                        z3="-0.38168738"/>
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                        id="a5"
                        x3="-2.46099049"
                        y3="0.58749211"
                        z3="-0.72880326"/>
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                        id="a6"
                        x3="1.47225011"
                        y3="1.35233735"
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                        x3="-1.42102479"
                        y3="-0.95629991"
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                        x3="2.40113222"
                        y3="-0.82182095"
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                        z3="-2.23652253"/>
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                        x3="-1.81740335"
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                        z3="-1.85002497"/>
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                        y3="3.31401476"
                        z3="0.89340879"/>
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                        y3="-2.44040853"
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                        y3="-1.1849965"
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                        id="a32"
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                        y3="-2.65715979"
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                        x3="1.60142952"
                        y3="-2.81980493"
                        z3="-0.86091634"/>
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                        id="a35"
                        x3="2.27934248"
                        y3="-1.99068972"
                        z3="-2.25283551"/>
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                        id="a36"
                        x3="-4.72033731"
                        y3="-0.31913738"
                        z3="1.71698607"/>
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                        id="a37"
                        x3="4.65470862"
                        y3="0.90293976"
                        z3="1.57927687"/>
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                        id="a38"
                        x3="-0.92018147"
                        y3="-1.45018103"
                        z3="-2.28405698"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1812999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20O/c1-11-7-5-8-12(2)15(11)17(18)16-13(3)9-6-10-14(16)4/h5-10,17-18H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,14,16,17,18,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OCC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s5;s6;s7;s8;s9s11;s10s12;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000089144</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H20O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="-1.11706"/>
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                        y3="-0.13674"
                        z3="-0.26416"/>
                  <atom elementType="C"
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                        y3="0.11111"
                        z3="-0.38169"/>
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                        x3="-2.46099"
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                        x3="2.67046"
                        y3="1.61917"
                        z3="1.02819"/>
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                        id="a11"
                        x3="-2.65448"
                        y3="-1.00033"
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                        id="a12"
                        x3="3.58678"
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                        x3="-2.43468"
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                        z3="-1.9853"/>
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                        x3="0.39955"
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                        id="a15"
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                        id="a17"
                        x3="-3.77639"
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                        id="a18"
                        x3="3.72938"
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                        y3="1.06891"
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                        id="a21"
                        x3="2.76922"
                        y3="2.56882"
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                        id="a22"
                        x3="-2.7306"
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                        x3="-2.03691"
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                        z3="-2.86844"/>
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                        x3="-3.45617"
                        y3="1.78533"
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                        x3="0.15243"
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                        x3="0.54971"
                        y3="-1.1850"
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                        x3="-0.62727"
                        y3="-2.4622"
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                        id="a34"
                        x3="1.60143"
                        y3="-2.81981"
                        z3="-0.86092"/>
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                        x3="2.27934"
                        y3="-1.99069"
                        z3="-2.25284"/>
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                        id="a36"
                        x3="-4.72034"
                        y3="-0.31914"
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                        id="a37"
                        x3="4.65471"
                        y3="0.90294"
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                        id="a38"
                        x3="-0.92018"
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                        z3="-2.28406"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <formula concise="C 17 H 20 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1812999999999</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/C17H20O/c1-11-7-5-8-12(2)15(11)17(18)16-13(3)9-6-10-14(16)4/h5-10,17-18H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,14,16,17,18,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OCC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s5;s6;s7;s8;s9s11;s10s12;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9820.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=000089144-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">000089144</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000199 0.000054 0.035377 0.011577</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.098697e-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">1315.5365620242</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.012383"
                                 y3="-1.264638"
                                 z3="-2.003135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.029344"
                                 y3="-0.071997"
                                 z3="-1.117062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.313059"
                                 y3="-0.136744"
                                 z3="-0.264162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.312314"
                                 y3="0.111109"
                                 z3="-0.381687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.46099"
                                 y3="0.587492"
                                 z3="-0.728803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.47225"
                                 y3="1.352337"
                                 z3="0.323129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.421025"
                                 y3="-0.9563"
                                 z3="0.905298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.401132"
                                 y3="-0.821821"
                                 z3="-0.411577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.677076"
                                 y3="0.510931"
                                 z3="-0.005979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.670456"
                                 y3="1.619166"
                                 z3="1.028193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.654484"
                                 y3="-1.000328"
                                 z3="1.603578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.586775"
                                 y3="-0.505858"
                                 z3="0.306222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.43468"
                                 y3="1.452573"
                                 z3="-1.985298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.399548"
                                 y3="2.432236"
                                 z3="0.32796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.27563"
                                 y3="-1.803853"
                                 z3="1.431441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.415685"
                                 y3="-2.143849"
                                 z3="-1.170344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.776385"
                                 y3="-0.270288"
                                 z3="1.162746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.729378"
                                 y3="0.691445"
                                 z3="1.031916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.127576"
                                 y3="0.816343"
                                 z3="-1.773464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.549278"
                                 y3="1.068906"
                                 z3="-0.366465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.769223"
                                 y3="2.568818"
                                 z3="1.567274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.7306"
                                 y3="-1.624264"
                                 z3="2.50202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.413455"
                                 y3="-1.225974"
                                 z3="0.284437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.036909"
                                 y3="0.919059"
                                 z3="-2.868444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.456174"
                                 y3="1.785332"
                                 z3="-2.236523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.817403"
                                 y3="2.361237"
                                 z3="-1.850025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.159517"
                                 y3="2.774316"
                                 z3="-0.69814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.54604"
                                 y3="2.087034"
                                 z3="0.78218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.745465"
                                 y3="3.314015"
                                 z3="0.893409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.152427"
                                 y3="-2.440409"
                                 z3="0.638723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.549707"
                                 y3="-1.184996"
                                 z3="1.825029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.627269"
                                 y3="-2.462198"
                                 z3="2.244744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.379446"
                                 y3="-2.65716"
                                 z3="-1.001942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.60143"
                                 y3="-2.819805"
                                 z3="-0.860916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.279342"
                                 y3="-1.99069"
                                 z3="-2.252836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.720337"
                                 y3="-0.319137"
                                 z3="1.716986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.654709"
                                 y3="0.90294"
                                 z3="1.579277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.920181"
                                 y3="-1.450181"
                                 z3="-2.284057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1812999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O/c1-11-7-5-8-12(2)15(11)17(18)16-13(3)9-6-10-14(16)4/h5-10,17-18H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,14,16,17,18,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OCC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s5;s6;s7;s8;s9s11;s10s12;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 1.486358 0.000000 2.460278 1.542581 0.000000 2.492307 1.540893 2.639664 0.000000 3.342436 2.549230 1.434627 3.819064 0.000000 3.793583 2.521440 3.212510 1.436312 4.142695 0.000000 3.257102 2.609350 1.432119 3.204190 2.476915 3.746968 0.000000 2.904353 2.639538 3.779719 1.434147 5.072182 2.475798 4.044889 0.000000 4.555588 3.857494 2.464694 5.019465 1.416757 5.227986 2.841295 6.235812 0.000000 4.956877 3.840712 4.541122 2.471143 5.521152 1.415631 4.836150 2.846733 6.526014 0.000000 4.493375 3.892948 2.456349 4.572970 2.828182 4.919809 1.418081 5.445362 2.433161 5.962198 0.000000 4.322633 3.910280 4.946712 2.455003 6.232347 2.815029 5.063581 1.421555 7.341312 2.424172 6.393821 0.000000 3.656730 2.977212 2.597359 4.290811 1.525725 4.539051 3.896885 5.570866 2.519512 5.930539 4.352593 6.733828 0.000000 4.387571 2.922879 3.143770 2.593139 3.564058 1.522135 3.889728 3.891290 4.519048 2.511659 4.768313 4.334892 3.787314 0.000000 3.488555 3.091092 2.594336 3.078324 3.893711 3.774252 1.518915 3.395019 4.358238 4.534213 2.516790 4.227184 5.190367 4.429220 0.000000 2.691173 3.205242 4.330493 2.631396 5.606883 3.917122 4.520941 1.524368 6.747247 4.365633 5.891426 2.496941 6.092983 5.220180 3.758731 0.000000 5.036497 4.390576 2.849890 5.331566 2.458456 5.557521 2.466701 6.398781 1.409285 6.719368 1.409238 7.416553 3.831267 5.043701 3.831358 6.877156 0.000000 5.182070 4.396469 5.271801 2.859591 6.436738 2.456376 5.409043 2.477475 7.481001 1.407834 6.628921 1.407303 6.904963 3.822784 4.735633 3.822909 7.568258 0.000000 2.098290 1.108901 2.142834 2.123130 2.566809 2.691177 3.462808 3.306461 3.976962 4.040147 4.592382 4.457546 2.402580 2.702768 4.142314 3.949008 4.807900 4.770938 0.000000 5.378928 4.721743 3.455021 5.939349 2.173475 6.067510 3.937614 7.203130 1.096368 7.373765 3.428271 8.314310 2.690603 5.179940 5.454290 7.712245 2.174693 8.404409 4.647029 0.000000 5.919744 4.691646 5.228695 3.458521 6.045887 2.170222 5.515691 3.943067 6.947287 1.096450 6.492821 3.422320 6.399014 2.677669 5.330087 5.461572 7.146268 2.175554 4.756379 7.716835 0.000000 5.286748 4.775361 3.445853 5.260460 3.924636 5.592108 2.170411 5.955471 3.427088 6.470194 1.096489 6.780972 5.448901 5.565928 2.684263 6.343538 2.172688 7.018193 5.568847 4.334623 6.978806 0.000000 4.960233 4.799409 5.854942 3.442178 7.181456 3.911505 5.873615 2.167307 8.279968 3.418485 7.193526 1.096559 7.695665 5.431008 4.861798 2.636279 8.292059 2.168682 5.387669 9.274736 4.330083 7.490917 0.000000 3.117193 2.842507 2.901890 4.249004 2.206319 4.763199 4.258804 5.363121 3.324218 6.150871 4.905551 6.613223 1.105806 4.294534 5.385663 5.664851 4.548716 6.965248 2.203426 3.548852 6.745087 5.982607 7.493265 0.000000 4.624681 4.055370 3.489631 5.383486 2.167587 5.570338 4.639980 6.666011 2.578415 6.944176 4.811339 7.830596 1.103310 4.675644 6.037555 7.145203 3.985366 7.969406 3.497560 2.281504 7.337458 5.882652 8.795127 1.778782 0.000000 4.064299 3.107252 3.001539 4.124830 2.194884 4.069680 4.330701 5.476954 3.206637 5.382907 4.891646 6.486507 1.106797 3.108622 5.522052 6.219067 4.454136 6.469974 2.290868 3.366632 5.723475 5.971469 7.499840 1.779111 1.779499 0.000000 4.247094 2.883169 3.291062 2.919205 3.413238 2.188214 4.357364 4.247253 4.507931 3.258744 5.240653 4.849163 3.183338 1.107933 5.067948 5.431539 5.312611 4.480553 2.252199 5.019082 3.461921 6.159651 5.921467 3.602289 4.051905 2.325013 0.000000 4.393577 2.921559 2.574556 2.951668 2.863342 2.196361 3.169012 4.309561 3.592865 3.259643 3.827798 4.902018 3.410049 1.104363 3.953943 5.521280 4.017079 4.504357 2.884629 4.287410 3.440851 4.637228 5.985011 4.112653 4.203864 2.935993 1.778065 0.000000 5.467306 4.013403 4.181534 3.493679 4.510749 2.168321 4.788466 4.642129 5.312725 2.568321 5.538732 4.796797 4.676028 1.103143 5.246397 6.069348 5.776409 3.975021 3.756698 5.887453 2.259427 6.249581 5.868262 5.256325 5.457757 3.873307 1.779786 1.784892 0.000000 2.895076 2.953844 2.875713 2.982754 4.227086 4.028207 2.179310 2.963044 4.877616 4.792943 3.299019 3.955729 5.360403 4.888795 1.103104 2.912560 4.518804 4.770502 4.062448 5.952455 5.727319 3.528429 4.444854 5.327235 6.256671 5.755858 5.383364 4.583250 5.790506 0.000000 3.866510 3.198432 2.988887 2.670403 4.327594 3.089474 2.186777 2.926103 4.908610 3.604976 3.217139 3.462916 5.511980 3.917669 1.104118 3.656984 4.471060 3.776290 4.172915 5.990189 4.368502 3.378119 4.159766 5.757284 6.431651 5.628943 4.711134 3.604771 4.598623 1.772347 0.000000 4.459572 4.168011 3.488933 4.157166 4.637362 4.759334 2.166078 4.349493 4.817320 5.386327 2.580263 5.034213 6.040316 5.355735 1.103870 4.585165 3.986492 5.513328 5.210040 5.888061 6.107884 2.278668 5.547968 6.290046 6.791610 6.438096 6.058108 4.779247 6.088936 1.785414 1.786807 0.000000 3.778706 4.279739 5.377399 3.510137 6.686783 4.633495 5.438291 2.161966 7.798926 4.786552 6.778063 2.526337 7.187556 6.045691 4.473149 1.104845 7.847863 3.933470 4.995966 8.783625 5.855262 7.118798 2.184545 6.753523 8.245340 7.273981 6.321485 6.410921 6.795965 3.626626 4.262212 5.160692 0.000000 2.499656 3.205539 4.006143 2.983874 5.303808 4.338827 3.965778 2.198492 6.299789 4.941256 5.243761 3.264683 5.983948 5.517416 3.132158 1.102576 6.286186 4.521045 4.128411 7.293680 6.024708 5.612944 3.429230 5.589882 6.977029 6.285694 5.779256 5.602541 6.436931 2.119544 3.315573 3.839285 1.791000 0.000000 2.393450 3.209579 4.505251 2.975550 5.607178 4.296839 4.973579 2.184336 6.839985 4.893790 6.339983 3.234638 5.843769 5.454943 4.487392 1.101742 7.162249 4.481746 3.728604 7.716837 5.968445 6.916823 3.402497 5.241721 6.866932 5.990396 5.442060 5.815663 6.355433 3.617614 4.502195 5.375773 1.794198 1.756257 0.000000 6.093596 5.486194 3.945600 6.401751 3.450871 6.563901 3.456917 7.449751 2.178535 7.671719 2.178217 8.428121 4.697882 5.976008 4.694820 7.911325 1.095725 8.537463 5.879286 2.509321 8.028462 2.505731 9.289817 5.455280 4.653722 5.323063 6.262209 4.907981 6.614610 5.422755 5.341793 4.650209 8.858070 7.270740 8.218825 0.000000 6.251661 5.491912 6.331940 3.955247 7.487317 3.450784 6.389489 3.466541 8.490309 2.180352 7.552968 2.178500 7.954101 4.691581 5.626440 4.675101 8.522518 1.095706 5.841115 9.408870 2.516019 7.860089 2.503415 8.034938 9.006962 7.468265 5.375447 5.393073 4.643909 5.686226 4.612040 6.298118 4.578570 5.397767 5.357290 9.455365 0.000000 0.991473 2.013668 2.441198 3.322751 2.990822 4.513895 3.265999 3.864212 4.078734 5.769278 4.280640 5.283365 3.287696 4.861839 3.787539 3.584625 4.629309 6.099233 2.454803 4.815943 6.678084 5.120005 5.924112 2.683633 4.111212 3.939581 4.639747 4.696135 5.963911 3.267060 4.372126 4.649733 4.646225 3.203080 3.245007 5.632832 7.179271 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H20O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.026338"
                                 y3="-1.26652"
                                 z3="1.939966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.043873"
                                 y3="-0.063049"
                                 z3="1.070491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.303976"
                                 y3="-0.166716"
                                 z3="0.186779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.305662"
                                 y3="0.185684"
                                 z3="0.369607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.490947"
                                 y3="0.503073"
                                 z3="0.634706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.43075"
                                 y3="1.443092"
                                 z3="-0.313233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.351464"
                                 y3="-0.971868"
                                 z3="-0.996623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.430797"
                                 y3="-0.70262"
                                 z3="0.411615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.685993"
                                 y3="0.388345"
                                 z3="-0.117559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.632868"
                                 y3="1.769178"
                                 z3="-0.985981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.565759"
                                 y3="-1.055177"
                                 z3="-1.724292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.618646"
                                 y3="-0.32776"
                                 z3="-0.273449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.528884"
                                 y3="1.349051"
                                 z3="1.903847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.315121"
                                 y3="2.478495"
                                 z3="-0.327687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.160568"
                                 y3="-1.764013"
                                 z3="-1.507872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.482079"
                                 y3="-2.034498"
                                 z3="1.151322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.72642"
                                 y3="-0.378166"
                                 z3="-1.299469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.728696"
                                 y3="0.885382"
                                 z3="-0.978202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.193414"
                                 y3="0.810354"
                                 z3="1.737174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.588343"
                                 y3="0.904829"
                                 z3="0.230337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.704994"
                                 y3="2.730248"
                                 z3="-1.508804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.595653"
                                 y3="-1.667775"
                                 z3="-2.633203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.473403"
                                 y3="-1.013968"
                                 z3="-0.242634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.129944"
                                 y3="0.818586"
                                 z3="2.788302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.568635"
                                 y3="1.636153"
                                 z3="2.135755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.946394"
                                 y3="2.284003"
                                 z3="1.796285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.037832"
                                 y3="2.7947"
                                 z3="0.69732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.604881"
                                 y3="2.102224"
                                 z3="-0.80897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.637509"
                                 y3="3.382197"
                                 z3="-0.872035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.274916"
                                 y3="-2.3948"
                                 z3="-0.714588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.647539"
                                 y3="-1.106168"
                                 z3="-1.872946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.466224"
                                 y3="-2.423485"
                                 z3="-2.338655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.469656"
                                 y3="-2.505601"
                                 z3="0.998237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.703491"
                                 y3="-2.738109"
                                 z3="0.813084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.314807"
                                 y3="-1.903694"
                                 z3="2.232408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.65463"
                                 y3="-0.456756"
                                 z3="-1.876411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.656892"
                                 y3="1.142678"
                                 z3="-1.500528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.904039"
                                 y3="-1.494078"
                                 z3="2.196158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1812999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O/c1-11-7-5-8-12(2)15(11)17(18)16-13(3)9-6-10-14(16)4/h5-10,17-18H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,14,16,17,18,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OCC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s5;s6;s7;s8;s9s11;s10s12;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7022016 0.3035349 0.2898642</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= 11026 NPrTT= 55716 LenC2= 10299 LenP2D= 33906.</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= 220 RedAO= T EigKep= 5.17D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 215 215 215 215 216 MxSgAt= 38 MxSgA2= 38.</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">-733.682207556010</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.797544460332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115336904322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.005168493215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207624032883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.017444171432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012275678217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.028119561704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010675390273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029278204009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001158642304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029303014611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024810603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029308346055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005331443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029520151811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000211805756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029520649166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000497355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029520595394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029520891191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000295797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029520906649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029520906955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029520907003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.029520907004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-734.029520907</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.301198721415e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.337019007532e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.557333052459e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=301063859.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166834 IEndB=      166834 NGot=   939524096 MDV=   643857058</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857058 LenY=   643808217</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=  24310 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523492 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=300908112.</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= 24310 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.91D+02 7.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 6.75D+01 1.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 2.63D-01 5.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 5.26D-05 4.80D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 8.51D-09 9.54D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.32D-12 7.16D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.07D-15 2.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 526 with 117 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 182.24 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">230.850 14.551 163.847 5.705 1.534 152.035</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">403.506 44.112 307.772 14.994 0.994 290.224</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">PT3385S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-17T15:00:30.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.75797 -9.95703 -9.91967 -9.91646 -9.91331 -9.90785 -9.90760 -9.90634 -9.90599 -9.90238 -9.90032 -9.89944 -9.89424 -9.89155 -9.88942 -9.88620 -9.88096 -9.86937 -0.92616 -0.78426 -0.77144 -0.71155 -0.70695 -0.69643 -0.67873 -0.64421 -0.62403 -0.61279 -0.59924 -0.58738 -0.53423 -0.51871 -0.50813 -0.50592 -0.45865 -0.44535 -0.43732 -0.41800 -0.40465 -0.39090 -0.38744 -0.37804 -0.37504 -0.36923 -0.36122 -0.36003 -0.35827 -0.35426 -0.34760 -0.34491 -0.33976 -0.32617 -0.31840 -0.30972 -0.30216 -0.29952 -0.29789 -0.28913 -0.28786 -0.26463 -0.22858 -0.21551 -0.21269 -0.20325 -0.19877</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.04800 -0.03418 -0.02824 -0.02098 0.04575 0.07118 0.08387 0.09191 0.09566 0.10336 0.10721 0.11925 0.12378 0.12732 0.13213 0.13584 0.14352 0.14659 0.14791 0.15230 0.15419 0.16084 0.16437 0.16758 0.17000 0.17524 0.18659 0.19354 0.19878 0.20387 0.20776 0.22083 0.22599 0.24165 0.24747 0.25076 0.25771 0.26284 0.26429 0.27200 0.27507 0.29491 0.29744 0.30772 0.30881 0.31977 0.32921 0.33408 0.33777 0.34631 0.35142 0.36393 0.36693 0.37064 0.37657 0.38167 0.38638 0.39177 0.39200 0.39681 0.40601 0.41219 0.41440 0.41850 0.42151 0.42715 0.43443 0.44224 0.44500 0.45378 0.45810 0.46569 0.46922 0.48389 0.51637 0.54092 0.54167 0.54436 0.55439 0.56602 0.58683 0.59588 0.60694 0.62056 0.62567 0.63520 0.63822 0.65355 0.69213 0.69559 0.70303 0.72394 0.74233 0.78571 0.79534 0.81734 0.82691 0.84060 0.88224 0.88785 0.91209 0.92056 0.94252 0.96175 0.96666 0.97867 0.98721 1.00384 1.01223 1.03602 1.06449 1.07108 1.08112 1.09005 1.10115 1.11089 1.11931 1.12692 1.15129 1.17455 1.18419 1.19353 1.21945 1.23094 1.24829 1.26112 1.27620 1.28269 1.28941 1.32976 1.34515 1.35905 1.43152 1.44703 1.46743 1.47228 1.79809 22.30382 22.38948 22.56016 22.56783 22.60343 22.61185 22.63263 22.64557 22.66412 22.67647 22.69020 22.70703 22.71143 22.72376 22.73827 22.81042 22.82022 41.55372</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.452300 -0.352883 0.177306 0.235132 0.303728 0.318453 0.338154 0.278472 -0.430552 -0.451094 -0.444420 -0.430204 -0.858148 -0.863987 -0.847506 -0.804607 -0.240544 -0.247415 0.217040 0.233058 0.229542 0.233119 0.228443 0.232828 0.235696 0.243647 0.213959 0.262154 0.232916 0.238875 0.262073 0.221489 0.205030 0.229251 0.255299 0.226693 0.223604 0.347697</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.104603 -0.135843 0.177306 0.235132 0.303728 0.318453 0.338154 0.278472 -0.197494 -0.221552 -0.211300 -0.201761 -0.145977 -0.154957 -0.125068 -0.115027 -0.013851 -0.023811</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">7.67010458e-01 2.58110925e-01 -4.58862245e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.30849526e+02 1.45513061e+01 1.63847262e+02 5.70509664e+00 1.53376347e+00 1.52034524e+02</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">-8.7287 0.0004 0.0005 0.0007 8.6695 14.4976 43.1759 53.0817 58.2137</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">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|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="108">43.0371 52.8734 58.1991 91.4534 136.6637 158.6717 166.8835 187.2064 193.6379 205.2270 214.4051 223.7600 237.4860 257.0837 265.7768 293.0911 313.7722 329.1245 349.2982 394.6102 442.0367 479.6269 491.4084 521.4336 522.6786 525.8804 530.4470 538.7425 557.1862 578.8530 683.2947 697.0820 750.4963 757.6569 777.2473 782.7335 806.2360 839.8319 896.6449 902.6224 909.9876 919.3158 961.8497 974.8897 981.0293 993.3095 998.9637 1035.2007 1039.4407 1041.8277 1044.2857 1046.6839 1049.3113 1093.7402 1099.7856 1156.3298 1165.7086 1176.6439 1179.2480 1236.0002 1252.2242 1255.4758 1257.1934 1270.4757 1299.2870 1352.7589 1359.1199 1378.6299 1396.0582 1398.3437 1405.0050 1406.8496 1426.6617 1428.8938 1451.6962 1452.7978 1456.9268 1467.0065 1471.3047 1474.4541 1478.6750 1484.2971 1488.0071 1490.4330 1589.7403 1591.7910 1600.4398 1602.5949 2967.1139 2970.9871 2973.4607 2992.4678 2994.4876 3048.1386 3050.5829 3079.6828 3079.8728 3083.0926 3083.5777 3088.7653 3094.5729 3115.8643 3118.0783 3125.2276 3127.4143 3153.1756 3154.4353 3547.5825</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">3.9849 3.6173 4.1904 3.6022 2.9728 2.1202 1.1234 1.2209 1.7232 1.4768 2.1963 2.1354 1.6682 2.4186 1.5510 3.0150 3.5635 2.6965 2.8512 3.7344 2.8794 3.3999 3.7238 3.0368 4.5939 3.1747 5.1209 4.6784 4.1357 4.1221 4.0508 4.1287 4.4818 4.4170 1.2705 1.2124 4.4435 3.9058 1.3111 1.3082 3.1843 2.7486 4.2146 1.3400 1.3574 1.5684 1.5656 1.6664 1.5853 1.6217 1.6066 1.7734 1.6162 2.2663 1.9836 1.8247 2.3844 1.1817 1.2358 1.7204 1.7121 3.0107 2.5577 1.7391 1.4121 3.0101 2.9429 1.9916 1.2390 1.2209 1.2319 1.2224 2.3572 2.4203 1.9618 1.9780 1.0708 1.1217 1.0762 1.1384 1.1007 1.1680 1.1466 1.1535 7.2943 7.0133 5.5329 5.6019 1.0756 1.0412 1.0417 1.0364 1.0377 1.0969 1.0934 1.0977 1.0977 1.0986 1.0984 1.0985 1.0968 1.0853 1.0855 1.0914 1.0916 1.0997 1.0995 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0043 0.0060 0.0084 0.0178 0.0327 0.0315 0.0184 0.0252 0.0381 0.0366 0.0595 0.0630 0.0554 0.0942 0.0645 0.1526 0.2067 0.1721 0.2050 0.3426 0.3315 0.4608 0.5298 0.4865 0.7394 0.5173 0.8490 0.8000 0.7565 0.8138 1.1143 1.1820 1.4873 1.4939 0.4522 0.4377 1.7018 1.6231 0.6211 0.6280 1.5536 1.3687 2.2973 0.7504 0.7697 0.9117 0.9205 1.0522 1.0092 1.0371 1.0323 1.1447 1.0485 1.5974 1.4136 1.4375 1.9090 0.9640 1.0125 1.5486 1.5818 2.7959 2.3818 1.6539 1.4046 3.2454 3.2029 2.2302 1.4227 1.4065 1.4328 1.4255 2.8268 2.9115 2.4358 2.4597 1.3392 1.4223 1.3726 1.4582 1.4180 1.5161 1.4957 1.5098 10.8614 10.4700 8.3499 8.4769 5.5794 5.4150 5.4265 5.4679 5.4824 6.0048 5.9953 6.1338 6.1347 6.1526 6.1533 6.1748 6.1883 6.2080 6.2183 6.2808 6.2907 6.4421 6.4462 7.9042</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.5792 0.1872 0.0711 0.2318 0.4812 0.7016 5.6276 1.5995 4.4226 0.5744 4.9510 1.2029 0.3253 37.1363 64.8230 4.6909 21.9594 0.6962 1.5737 4.9102 1.1301 1.4748 3.7097 0.3588 2.4746 0.3355 1.2371 3.0935 1.2893 2.6586 19.3499 14.1844 2.5599 3.4836 45.6637 52.0206 0.1869 10.7211 0.1652 0.0254 20.3523 6.1665 38.8648 0.0620 0.9661 4.5972 5.5892 1.8615 21.4179 1.1566 2.2823 6.5234 15.1009 0.4353 27.3278 44.8321 2.0823 0.0218 3.1975 10.6618 2.3090 0.7929 0.6068 13.5241 10.3238 8.9112 1.0953 5.9442 26.3922 3.4918 4.7813 18.8043 0.3524 6.1639 8.2136 6.2859 5.8239 11.1602 13.1281 25.8987 8.7129 28.5728 26.8253 61.9513 13.4460 6.8983 2.2923 1.2814 26.4820 30.2386 37.8624 23.5609 38.1182 23.2232 12.4197 22.4864 29.1375 10.9092 39.3052 14.7261 12.4362 0.5591 0.3802 31.4806 28.0747 45.2499 32.3572 7.4968</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1812999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20O/c1-11-7-5-8-12(2)15(11)17(18)16-13(3)9-6-10-14(16)4/h5-10,17-18H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,14,16,17,18,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OCC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s5;s6;s7;s8;s9s11;s10s12;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
