<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185777</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.13088"
                        y3="-0.66483"
                        z3="-1.31985"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.32818"
                        y3="0.28263"
                        z3="0.42201"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.78359"
                        y3="-0.13954"
                        z3="-0.6343"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.52181"
                        y3="0.86167"
                        z3="1.62019"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.27553"
                        y3="1.39424"
                        z3="-0.16125"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.12835"
                        y3="0.47567"
                        z3="-0.14788"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.97961"
                        y3="0.40113"
                        z3="1.39847"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.14153"
                        y3="-0.97068"
                        z3="0.78869"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.17556"
                        y3="0.82707"
                        z3="-1.28898"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.16299"
                        y3="2.07476"
                        z3="0.91281"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.39577"
                        y3="-0.17056"
                        z3="-0.71524"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.35178"
                        y3="-1.24292"
                        z3="0.19834"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9846"
                        y3="-0.38459"
                        z3="-0.82317"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.55221"
                        y3="-1.96414"
                        z3="1.77002"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.38944"
                        y3="0.77717"
                        z3="-1.36372"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.63576"
                        y3="-1.50665"
                        z3="-0.62923"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.52459"
                        y3="0.19174"
                        z3="-1.65505"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.88146"
                        y3="-1.23938"
                        z3="-0.67509"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.1215"
                        y3="0.59095"
                        z3="2.61229"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.49736"
                        y3="1.96663"
                        z3="1.56112"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.61755"
                        y3="2.17322"
                        z3="-0.60186"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.13306"
                        y3="1.55114"
                        z3="-0.42465"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.7135"
                        y3="1.03454"
                        z3="1.92875"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.13665"
                        y3="-0.64098"
                        z3="1.73305"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.56359"
                        y3="0.49966"
                        z3="-2.15421"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.87681"
                        y3="1.59145"
                        z3="-1.66893"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.86587"
                        y3="1.35657"
                        z3="1.37225"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.56543"
                        y3="2.52861"
                        z3="1.72214"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.76356"
                        y3="2.8796"
                        z3="0.45057"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.90743"
                        y3="-2.15248"
                        z3="0.46017"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.2116"
                        y3="-2.8389"
                        z3="1.89564"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.38745"
                        y3="-1.5118"
                        z3="2.76585"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.43555"
                        y3="-2.32672"
                        z3="1.42441"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.92686"
                        y3="1.30817"
                        z3="-2.21936"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.71686"
                        y3="1.55739"
                        z3="-0.64795"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.28633"
                        y3="0.24934"
                        z3="-1.73064"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.55583"
                        y3="-1.95012"
                        z3="-1.02625"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.92548"
                        y3="-2.20156"
                        z3="-0.16409"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
               </bondArray>
               <formula concise="C15H22O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</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/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,10,7,4,12,9,3,11,8,5,6,13,2,1/CRV:1.3,7.3,10.3,11.3,14.3,16.1/rA:38O1CCCCCCC3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s2;s5;s5;s6;s8;s1s9s12;s8;s11;s11;s3;s3;s4;s4;s5;s6;s7;s7;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;/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-21191.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=000185777.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000185777</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 3 4 5 8 6 17 18 7 19 20 9 10 21 7 11 22 23 24 12 14 13 25 26 27 28 29 15 16 13 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2803 1.5906 1.5791 1.5727 1.5384 1.5568 1.104 1.1049 1.5448 1.1035 1.1068 1.5503 1.5506 1.1108 1.5553 1.5316 1.1105 1.105 1.1057 1.3738 1.5157 1.5296 1.1092 1.1047 1.105 1.1037 1.1055 1.5186 1.3602 1.4767 1.0975 1.1026 1.1061 1.1075 1.1082 1.1083 1.1035 1.0958 1.0972</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="75">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 A68 A69 A70 A71 A72 A73 A74 A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">3 3 3 4 4 5 2 2 2 6 6 17 2 2 2 7 7 19 2 2 2 9 9 10 3 3 3 7 7 11 4 4 4 6 6 23 2 2 12 5 5 5 13 13 25 5 5 5 27 27 28 6 6 15 8 8 13 1 1 9 8 8 8 31 31 32 11 11 11 34 34 35 11 11 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">4 5 8 5 8 8 6 17 18 17 18 18 7 19 20 19 20 20 9 10 21 10 21 21 7 11 22 11 22 22 6 23 24 23 24 24 12 14 14 13 25 26 25 26 26 27 28 29 28 29 29 15 16 16 13 30 30 9 12 12 31 32 33 32 33 33 34 35 36 35 36 36 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">103.0028 111.2444 108.1553 110.2718 113.7325 110.2273 106.9412 111.7402 110.5254 111.8989 109.1706 106.5794 106.8425 113.3877 108.2829 113.4665 108.108 106.5513 111.1555 113.4584 106.6168 109.3997 108.1743 107.8182 102.0698 115.6159 107.969 115.2915 107.1345 108.227 102.6306 112.7669 111.8129 112.7149 109.4172 107.5003 121.6524 118.8638 119.3976 112.0452 110.7996 111.4424 107.1908 108.4874 106.6295 111.5203 112.2434 109.9269 107.8659 107.5476 107.5396 115.8702 122.4817 121.6398 124.0278 120.5111 115.4523 121.9246 121.6554 116.3866 111.1762 111.887 111.0583 108.1167 108.0101 106.379 110.8314 110.908 112.0436 106.5385 108.1642 108.1418 121.5173 122.3256 116.157</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 4 4 4 8 8 8 3 3 4 4 5 5 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 10 10 10 21 21 21 2 2 2 9 9 9 21 21 21 3 3 3 11 11 11 22 22 22 3 3 7 7 22 22 2 2 14 14 2 2 2 12 12 12 5 5 25 25 26 26 6 6 6 16 16 16 6 6 15 15 8 8 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 9 10 21 9 10 21 9 10 21 12 14 12 14 12 14 7 11 22 7 11 22 7 11 22 6 23 24 6 23 24 6 23 24 13 25 26 13 25 26 13 25 26 27 28 29 27 28 29 27 28 29 4 23 24 4 23 24 4 23 24 15 16 15 16 15 16 13 30 13 30 31 32 33 31 32 33 1 12 1 12 1 12 34 35 36 34 35 36 37 38 37 38 1 9 1 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-11.7462 -134.5122 106.9779 106.3721 -16.394 -134.9039 -132.4381 104.7958 -13.7141 -15.3681 -141.1165 100.8648 -134.1664 100.0852 -17.9336 101.4307 -24.3177 -142.3364 69.447 -166.7611 -48.2317 -176.9163 -53.1244 65.405 -50.5222 73.2697 -168.2009 -98.1206 78.4804 148.1242 -35.2747 23.6974 -159.7016 34.0211 159.9674 -78.6894 156.6882 -77.3655 43.9778 -85.5794 40.3669 161.7102 36.7073 158.2547 -80.4639 162.4082 -76.0443 45.237 -79.6419 41.9055 163.1869 55.4934 -64.171 177.2686 -70.5799 169.7558 51.1954 172.2227 52.5584 -66.002 -63.823 57.3458 176.9887 60.9211 -177.9102 -58.2672 178.3425 -60.4887 59.1542 -42.9684 -164.5514 75.8964 -169.1269 69.2902 -50.262 70.3632 -51.2198 -170.7719 127.134 -53.8983 -113.9822 64.9855 5.9296 -175.1027 -0.0315 178.8337 -176.6148 2.2504 -176.664 62.3382 -56.3683 0.0151 -120.9827 120.3108 150.3315 -31.7401 -87.9124 90.016 26.8783 -155.1933 -60.2936 57.8312 178.7813 120.7293 -121.1459 -0.1959 -178.9834 1.1522 -0.0745 -179.9388 -178.2377 3.8279 2.845 -175.0894</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</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= 9870 NPrTT= 49230 LenC2= 9236 LenP2D= 30725.</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= 204 RedAO= T EigKep= 1.01D-03 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 30 out of a maximum of 228</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">0.00062 0.00210 0.00238 0.00280 0.00384 0.00454 0.00518 0.00981 0.01091 0.01401 0.01557 0.01788 0.01940 0.02312 0.02584 0.02693 0.03072 0.03523 0.03789 0.03980 0.04070 0.04538 0.04657 0.04814 0.05024 0.05118 0.05174 0.05268 0.05347 0.05575 0.05698 0.05818 0.06106 0.06342 0.06641 0.06776 0.06945 0.07096 0.07113 0.07467 0.07475 0.08822 0.09154 0.09526 0.10091 0.10519 0.11719 0.13876 0.15566 0.15786 0.15908 0.15992 0.15995 0.15997 0.16012 0.16037 0.16055 0.16075 0.16090 0.16275 0.16487 0.16837 0.19303 0.20160 0.22277 0.23431 0.24514 0.24714 0.25151 0.25401 0.25957 0.26080 0.26539 0.27235 0.27357 0.27779 0.28282 0.29235 0.30064 0.30494 0.30859 0.32262 0.32528 0.32614 0.32681 0.32726 0.32817 0.32885 0.32974 0.33057 0.33083 0.33106 0.33140 0.33167 0.33244 0.33268 0.33325 0.33365 0.33430 0.33530 0.33612 0.33927 0.34185 0.34933 0.36981 0.49116 0.53346 0.66584</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.43340686D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00035924 0.00000006</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000006 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="228">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 A68 A69 A70 A71 A72 A73 A74 A75 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="228">2.40033 3.00459 2.97822 2.97111 2.91081 2.93080 2.08635 2.09018 2.91850 2.08535 2.09223 2.92935 2.92960 2.09891 2.94396 2.88491 2.10572 2.08723 2.09152 2.59719 2.86375 2.88894 2.09589 2.08783 2.08783 2.08556 2.08911 2.87506 2.57069 2.78810 2.07392 2.08393 2.08983 2.09277 2.09390 2.09229 2.08475 2.07213 2.06893 1.79911 1.94565 1.88667 1.92575 1.98190 1.92174 1.87152 1.94543 1.91790 1.95949 1.90540 1.86414 1.86547 1.97913 1.88845 1.98030 1.88605 1.86096 1.93802 1.97816 1.86132 1.91207 1.88778 1.88297 1.79136 2.03930 1.89099 2.00745 1.85808 1.86707 1.78923 1.95934 1.94894 1.97203 1.91379 1.88066 2.12199 2.07440 2.08501 1.95627 1.93122 1.94605 1.87082 1.89386 1.86152 1.94495 1.95729 1.91890 1.88359 1.87790 1.87816 2.01312 2.15617 2.11355 2.16415 2.10417 2.01469 2.12746 2.12261 2.03257 1.94138 1.95382 1.93710 1.88674 1.88365 1.85755 1.93710 1.94277 1.94637 1.86227 1.88792 1.88415 2.11479 2.13891 2.02944 -0.16644 -2.31757 1.90252 1.89915 -0.25197 -2.31507 -2.26960 1.86246 -0.20063 -0.29604 -2.49132 1.73132 -2.37550 1.71241 -0.34813 1.74064 -0.45463 -2.51518 1.20503 -2.91714 -0.84781 -3.09013 -0.92911 1.14022 -0.88884 1.27218 -2.94167 -1.70801 1.36905 2.59042 -0.61570 0.42120 -2.78492 0.55800 2.77133 -1.40289 2.70044 -1.36941 0.73955 -1.51904 0.69429 2.80325 0.64436 2.76570 -1.40315 2.83893 -1.32292 0.79141 -1.38460 0.73674 2.85107 0.97037 -1.11685 3.09751 -1.22789 2.96807 0.89924 3.00704 0.91982 -1.14901 -1.09546 1.01835 3.10716 1.07967 -3.08971 -1.00090 3.13094 -1.03844 1.05037 -0.73065 -2.84329 1.34176 -2.96425 1.20630 -0.89183 1.25449 -0.85815 -2.95628 -3.05469 0.11474 -0.95244 2.21699 1.10696 -2.00680 -0.00170 3.11890 -3.07838 0.04223 -3.10588 1.06442 -1.00837 -0.02743 -2.14032 2.07008 2.62742 -0.54947 -1.53352 1.57277 0.47071 -2.70618 -0.93343 1.13806 -3.03974 2.18106 -2.03063 0.07476 3.12236 -0.00904 0.01015 -3.12125 -3.11546 0.06132 0.04614 -3.06026</array>
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                     </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">0.000023 0.000004 0.001442 0.000359</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.581803e-08</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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 3 4 5 8 6 17 18 7 19 20 9 10 21 7 11 22 23 24 12 14 13 25 26 27 28 29 15 16 13 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2702 1.59 1.576 1.5722 1.5403 1.5509 1.1041 1.1061 1.5444 1.1035 1.1072 1.5501 1.5503 1.1107 1.5579 1.5266 1.1143 1.1045 1.1068 1.3744 1.5154 1.5288 1.1091 1.1048 1.1048 1.1036 1.1055 1.5214 1.3604 1.4754 1.0975 1.1028 1.1059 1.1074 1.108 1.1072 1.1032 1.0965 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">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 A68 A69 A70 A71 A72 A73 A74 A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">3 3 3 4 4 5 2 2 2 6 6 17 2 2 2 7 7 19 2 2 2 9 9 10 3 3 3 7 7 11 4 4 4 6 6 23 2 2 12 5 5 5 13 13 25 5 5 5 27 27 28 6 6 15 8 8 13 1 1 9 8 8 8 31 31 32 11 11 11 34 34 35 11 11 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">4 5 8 5 8 8 6 17 18 17 18 18 7 19 20 19 20 20 9 10 21 10 21 21 7 11 22 11 22 22 6 23 24 23 24 24 12 14 14 13 25 26 25 26 26 27 28 29 28 29 29 15 16 16 13 30 30 9 12 12 31 32 33 32 33 33 34 35 36 35 36 36 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">103.0814 111.4775 108.0985 110.3372 113.5547 110.1074 107.2303 111.465 109.8875 112.2703 109.1713 106.8074 106.8833 113.3955 108.2 113.4629 108.0625 106.6253 111.0402 113.3402 106.646 109.5538 108.1619 107.886 102.6376 116.8435 108.3456 115.0185 106.46 106.9752 102.5151 112.2622 111.6662 112.989 109.6523 107.7542 121.5813 118.8544 119.4621 112.0858 110.6506 111.5005 107.1899 108.5104 106.6573 111.4377 112.1446 109.9447 107.9217 107.596 107.6106 115.3435 123.5392 121.0977 123.9967 120.5603 115.433 121.8943 121.6164 116.4575 111.2329 111.9456 110.9877 108.102 107.925 106.4298 110.9875 111.3125 111.519 106.7 108.17 107.9536 121.1685 122.5506 116.2785</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="113">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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 4 4 4 8 8 8 3 3 4 4 5 5 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 10 10 10 21 21 21 2 2 2 9 9 9 21 21 21 3 3 3 11 11 11 22 22 22 3 3 7 7 22 22 2 2 14 14 2 2 2 12 12 12 5 5 25 25 26 26 6 6 6 16 16 16 6 6 15 15 8 8 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 9 10 21 9 10 21 9 10 21 12 14 12 14 12 14 7 11 22 7 11 22 7 11 22 6 23 24 6 23 24 6 23 24 13 25 26 13 25 26 13 25 26 27 28 29 27 28 29 27 28 29 4 23 24 4 23 24 4 23 24 15 16 15 16 15 16 13 30 13 30 31 32 33 31 32 33 1 12 1 12 1 12 34 35 36 34 35 36 37 38 37 38 1 9 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">-9.5364 -132.7868 109.0066 108.8134 -14.437 -132.6436 -130.0384 106.7111 -11.4954 -16.9621 -142.742 99.1974 -136.106 98.1141 -19.9466 99.7313 -26.0486 -144.1092 69.0431 -167.1398 -48.5758 -177.0515 -53.2343 65.3297 -50.9266 72.8905 -168.5455 -97.8616 78.4409 148.4202 -35.2773 24.1331 -159.5644 31.9711 158.7857 -80.3799 154.7239 -78.4615 42.3728 -87.0345 39.7801 160.6144 36.9191 158.4628 -80.3948 162.6585 -75.7978 45.3445 -79.3318 42.2119 163.3542 55.598 -63.9906 177.474 -70.3532 170.0582 51.5228 172.2905 52.7018 -65.8335 -62.765 58.3469 178.0272 61.8605 -177.0276 -57.3474 179.3897 -59.4984 60.1818 -41.8634 -162.9087 76.8772 -169.8389 69.1158 -51.0984 71.8769 -49.1684 -169.3825 -175.0211 6.574 -54.5709 127.0241 63.424 -114.981 -0.0976 178.7 -176.3781 2.4195 -177.954 60.9866 -57.7754 -1.5716 -122.6311 118.607 150.5403 -31.4824 -87.8642 90.1131 26.9698 -155.0528 -53.4818 65.2058 -174.1641 124.9656 -116.3468 4.2833 178.8978 -0.5182 0.5813 -178.8347 -178.5029 3.5136 2.6436</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.13088"
                                 y3="-0.664829"
                                 z3="-1.319846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.328179"
                                 y3="0.282627"
                                 z3="0.422007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.783585"
                                 y3="-0.139544"
                                 z3="-0.634298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.521805"
                                 y3="0.861668"
                                 z3="1.620188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.275529"
                                 y3="1.394235"
                                 z3="-0.161253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.128355"
                                 y3="0.47567"
                                 z3="-0.14788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.979607"
                                 y3="0.401125"
                                 z3="1.398471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.141535"
                                 y3="-0.970676"
                                 z3="0.788693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.175563"
                                 y3="0.827066"
                                 z3="-1.288984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.162993"
                                 y3="2.074758"
                                 z3="0.912809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.395769"
                                 y3="-0.170555"
                                 z3="-0.715235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.35178"
                                 y3="-1.242919"
                                 z3="0.198339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.984604"
                                 y3="-0.384594"
                                 z3="-0.823168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.552205"
                                 y3="-1.964137"
                                 z3="1.770024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.389436"
                                 y3="0.777174"
                                 z3="-1.363721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.635764"
                                 y3="-1.506648"
                                 z3="-0.629226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.524585"
                                 y3="0.191742"
                                 z3="-1.655045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.881461"
                                 y3="-1.23938"
                                 z3="-0.675093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.121496"
                                 y3="0.590948"
                                 z3="2.612291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.497359"
                                 y3="1.966632"
                                 z3="1.561124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.617547"
                                 y3="2.173222"
                                 z3="-0.601855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.133058"
                                 y3="1.551135"
                                 z3="-0.424647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.713501"
                                 y3="1.03454"
                                 z3="1.928753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.136653"
                                 y3="-0.640983"
                                 z3="1.73305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.563588"
                                 y3="0.499661"
                                 z3="-2.15421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.876814"
                                 y3="1.591448"
                                 z3="-1.66893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.865868"
                                 y3="1.356565"
                                 z3="1.372251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.565426"
                                 y3="2.528614"
                                 z3="1.722139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.763555"
                                 y3="2.879604"
                                 z3="0.450572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.907428"
                                 y3="-2.152476"
                                 z3="0.46017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.211603"
                                 y3="-2.838903"
                                 z3="1.895639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.387447"
                                 y3="-1.5118"
                                 z3="2.765847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.435554"
                                 y3="-2.326716"
                                 z3="1.42441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.926858"
                                 y3="1.308166"
                                 z3="-2.219355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.716855"
                                 y3="1.55739"
                                 z3="-0.647951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.286333"
                                 y3="0.249344"
                                 z3="-1.73064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.555829"
                                 y3="-1.950119"
                                 z3="-1.026245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.92548"
                                 y3="-2.201556"
                                 z3="-0.164093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                        </bondArray>
                        <formula concise="C15H22O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,10,7,4,12,9,3,11,8,5,6,13,2,1/CRV:1.3,7.3,10.3,11.3,14.3,16.1/rA:38O1CCCCCCC3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s2;s5;s5;s6;s8;s1s9s12;s8;s11;s11;s3;s3;s4;s4;s5;s6;s7;s7;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.288620 0.000000 4.989776 1.590606 0.000000 5.711521 1.579050 2.480657 0.000000 3.706091 1.572685 2.610785 2.586033 0.000000 6.469333 2.529149 1.556759 2.419930 3.525673 0.000000 6.772264 2.508665 2.419699 1.544812 3.743650 1.555276 0.000000 3.670921 1.538433 2.534121 2.610664 2.552089 3.696115 3.463408 0.000000 2.459668 2.576185 3.181117 3.967401 1.550329 4.466465 4.966818 2.935614 0.000000 4.045079 2.611353 3.997374 3.029870 1.550585 4.700831 4.494224 3.214568 2.530768 0.000000 7.567054 3.920010 2.613622 3.844393 4.957468 1.531612 2.607697 4.846558 5.688952 6.212229 0.000000 2.409205 2.544067 3.426548 3.835157 2.870924 4.810928 4.785824 1.373800 2.554999 3.398983 5.917677 0.000000 1.280300 3.008694 3.780869 4.451748 2.554075 5.228615 5.495127 2.517636 1.529592 3.120428 6.384874 1.476707 0.000000 4.903306 2.629693 3.300642 3.026735 3.941027 4.100782 3.484622 1.515680 4.447880 4.431944 4.997994 2.495760 3.890523 0.000000 8.641590 5.068461 3.791384 4.885634 5.823961 2.584891 3.684887 6.187043 6.565614 7.056957 1.518584 7.208661 7.484542 6.461808 0.000000 7.842600 4.474309 3.162898 4.512818 5.723191 2.536446 3.239446 5.012020 6.297065 6.987841 1.360198 6.050215 6.717581 4.848173 2.514627 0.000000 4.745464 2.247134 1.103973 3.343046 2.630174 2.219063 3.388936 3.177897 2.797934 4.166857 3.042729 3.710358 3.652203 4.187886 3.919780 3.690023 0.000000 5.086195 2.232345 1.104936 3.132422 3.442755 2.184970 2.863014 2.511451 3.740649 4.772174 2.732351 3.349141 3.962202 2.925623 4.104459 2.767620 1.770812 0.000000 5.926329 2.257125 3.392981 1.103542 3.207724 3.414574 2.227548 2.712826 4.533451 3.210735 4.730030 3.912458 4.733066 2.773400 5.835980 5.220864 4.304881 3.838560 0.000000 6.053526 2.194305 3.055778 1.106811 2.537194 2.793530 2.162019 3.451145 4.070164 2.740342 4.260300 4.502887 4.830857 4.073840 5.011765 5.168258 3.673516 3.927686 1.771647 0.000000 4.573134 2.169419 2.704276 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0.000000 2.604866 3.546910 4.179153 4.785550 2.208189 5.348857 5.866059 3.951656 1.104713 2.721857 6.584792 3.434529 2.152132 5.465565 7.318100 7.286484 3.678163 4.808943 5.321627 4.686049 2.565423 5.162236 6.671214 6.456939 1.775404 0.000000 3.596342 2.914819 4.425278 3.432597 2.209577 5.294246 4.938844 2.954643 2.799832 1.104953 6.774791 2.898219 2.804567 4.066734 7.775646 7.380726 4.692175 4.997302 3.323885 3.423324 3.101447 5.315634 5.616294 5.398666 3.855664 3.050258 0.000000 5.102284 2.874992 4.264940 2.673132 2.217661 4.621209 4.147075 3.646373 3.512036 1.103670 6.151403 4.143040 4.120611 4.605836 6.931844 6.990324 4.608089 5.092323 2.718938 2.144022 2.534902 4.386677 4.536977 4.873587 4.375241 3.754646 1.785293 0.000000 4.191296 3.560360 4.782719 4.029101 2.189720 5.483414 5.434975 4.191650 2.754034 1.105493 6.971359 4.150708 3.510878 5.485695 7.673145 7.833036 4.740263 5.614205 4.270187 3.563763 2.492374 5.148559 5.965519 6.168575 3.726787 2.482834 1.783146 1.782018 0.000000 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8.003959 8.745093 8.815107 8.056695 7.450624 6.334073 1.791122 1.790951 0.000000 8.786187 5.562025 4.202574 5.584183 6.777732 3.542401 4.247884 6.059147 7.286524 8.068589 2.146931 7.050872 7.703911 5.823343 2.753126 1.095815 4.608024 3.758914 6.273697 6.205368 6.629168 4.300060 4.586325 3.896147 6.687376 8.258324 8.471631 8.067368 8.892727 7.612528 6.526149 6.245644 4.808763 3.526406 3.531523 2.422281 0.000000 7.313652 4.135333 3.010100 4.283066 5.529756 2.793423 3.179659 4.354708 6.038093 6.733434 2.156361 5.375855 6.218105 3.986411 3.529179 1.097155 3.703392 2.316229 4.834120 5.123079 5.646535 3.844283 3.859696 2.580075 5.604362 7.093520 6.968521 6.789743 7.652524 5.866424 4.665208 4.476136 2.956136 4.188676 4.191995 3.746279 1.861334 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9228690 0.3061359 0.3002453</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.91382 -9.91130 -9.90356 -9.90185 -9.90101 -9.90023 -9.89974 -9.89743 -9.89497 -9.88746 -9.88419 -0.92298 -0.79394 -0.75314 -0.71638 -0.71342 -0.65996 -0.64935 -0.63441 -0.62263 -0.61821 -0.55454 -0.53709 -0.53032 -0.50465 -0.47405 -0.44719 -0.43967 -0.42054 -0.41599 -0.40545 -0.39573 -0.39375 -0.37956 -0.37414 -0.37202 -0.36659 -0.35907 -0.35107 -0.34056 -0.33555 -0.33410 -0.32832 -0.32418 -0.31238 -0.30861 -0.30592 -0.29199 -0.28819 -0.27939 -0.27812 -0.26997 -0.22688 -0.21346 -0.18413</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.08512 -0.02522 0.01947 0.05698 0.06801 0.07530 0.08620 0.09588 0.10226 0.10868 0.11185 0.11567 0.12349 0.12686 0.12863 0.13503 0.13728 0.14382 0.14642 0.15196 0.15632 0.16326 0.16389 0.16979 0.17436 0.18246 0.18437 0.18915 0.19329 0.19851 0.20280 0.20738 0.21473 0.22038 0.22199 0.22781 0.23912 0.25342 0.25936 0.26781 0.27538 0.27855 0.28458 0.29094 0.30136 0.30202 0.31742 0.32715 0.33100 0.34579 0.35342 0.36256 0.36502 0.37834 0.38396 0.39329 0.39527 0.39732 0.41360 0.42495 0.43061 0.43668 0.44889 0.45014 0.45433 0.46459 0.47819 0.48529 0.48674 0.49496 0.50585 0.51302 0.52555 0.53150 0.54806 0.55559 0.57397 0.59857 0.60788 0.63189 0.64410 0.66903 0.67858 0.68926 0.73273 0.75907 0.76875 0.80229 0.82286 0.84737 0.86939 0.88596 0.90868 0.91047 0.93320 0.94455 0.95982 0.97493 0.97655 1.01371 1.01790 1.03251 1.04995 1.06222 1.07315 1.08737 1.09641 1.10212 1.11259 1.12116 1.13047 1.14291 1.16473 1.19353 1.20580 1.24022 1.25239 1.25804 1.27648 1.30236 1.31644 1.34056 1.34739 1.36931 1.40792 1.47705 1.53180 1.70720 22.36300 22.44008 22.53911 22.56299 22.60005 22.61572 22.62095 22.64576 22.66236 22.67285 22.68424 22.70001 22.71367 22.72647 22.74243 41.57025</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="204">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-18.73705 -9.97354 -9.93507 -9.92697 -9.91692 -9.91382 -9.91130 -9.90356 -9.90185 -9.90101 -9.90023 -9.89974 -9.89743 -9.89497 -9.88746 -9.88419 -0.92298 -0.79394 -0.75314 -0.71638 -0.71342 -0.65996 -0.64935 -0.63441 -0.62263 -0.61821 -0.55454 -0.53709 -0.53032 -0.50465 -0.47405 -0.44719 -0.43967 -0.42054 -0.41599 -0.40545 -0.39573 -0.39375 -0.37956 -0.37414 -0.37202 -0.36659 -0.35907 -0.35107 -0.34056 -0.33555 -0.33410 -0.32832 -0.32418 -0.31238 -0.30861 -0.30592 -0.29199 -0.28819 -0.27939 -0.27812 -0.26997 -0.22688 -0.21346 -0.18413 -0.08512 -0.02522 0.01947 0.05698 0.06801 0.07530 0.08620 0.09588 0.10226 0.10868 0.11185 0.11567 0.12349 0.12686 0.12863 0.13503 0.13728 0.14382 0.14642 0.15196 0.15632 0.16326 0.16389 0.16979 0.17436 0.18246 0.18437 0.18915 0.19329 0.19851 0.20280 0.20738 0.21473 0.22038 0.22199 0.22781 0.23912 0.25342 0.25936 0.26781 0.27538 0.27855 0.28458 0.29094 0.30136 0.30202 0.31742 0.32715 0.33100 0.34579 0.35342 0.36256 0.36502 0.37834 0.38396 0.39329 0.39527 0.39732 0.41360 0.42495 0.43061 0.43668 0.44889 0.45014 0.45433 0.46459 0.47819 0.48529 0.48674 0.49496 0.50585 0.51302 0.52555 0.53150 0.54806 0.55559 0.57397 0.59857 0.60788 0.63189 0.64410 0.66903 0.67858 0.68926 0.73273 0.75907 0.76875 0.80229 0.82286 0.84737 0.86939 0.88596 0.90868 0.91047 0.93320 0.94455 0.95982 0.97493 0.97655 1.01371 1.01790 1.03251 1.04995 1.06222 1.07315 1.08737 1.09641 1.10212 1.11259 1.12116 1.13047 1.14291 1.16473 1.19353 1.20580 1.24022 1.25239 1.25804 1.27648 1.30236 1.31644 1.34056 1.34739 1.36931 1.40792 1.47705 1.53180 1.70720 22.36300 22.44008 22.53911 22.56299 22.60005 22.61572 22.62095 22.64576 22.66236 22.67285 22.68424 22.70001 22.71367 22.72647 22.74243 41.57025</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                            size="204">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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">1.13257 0.85912 0.97739 0.87064 1.02805 1.22491 1.09971 0.25314 0.41839 0.37674 1.17439 0.81384 0.71934 0.58715 0.86712 0.85102 0.84715 -0.07019 -0.12094 -0.07034 1.17433 0.81404 0.72031 0.72211 0.83596 0.91542 0.89254 0.08627 0.27627 0.20762 1.17430 0.81411 0.72083 0.68269 0.85462 0.90930 0.89132 0.09853 0.19343 0.20606 1.17437 0.81404 0.72139 0.61537 0.87175 0.87067 0.85733 0.10032 0.11817 0.05188 1.17433 0.81401 0.72148 0.63722 0.86144 0.90149 0.85848 -0.02351 0.15906 0.03804 1.17432 0.81414 0.72412 0.65058 0.87341 0.92118 0.85676 0.13784 0.27643 0.10594 1.17455 0.81380 0.76480 0.41644 0.87860 0.85122 0.78677 -0.04581 -0.10147 0.04423 1.17426 0.81409 0.72350 0.66773 0.90419 0.88719 0.89123 0.18413 0.15921 0.14946 1.17423 0.81429 0.72120 0.71629 0.90232 0.91249 0.89699 0.19564 0.22148 0.17803 1.17450 0.81401 0.76039 0.37211 0.85071 0.91621 0.76878 -0.13777 -0.13719 0.09072 1.17438 0.81395 0.74664 0.59619 0.89370 0.89002 0.84005 0.13862 0.22562 0.21727 1.17466 0.81389 0.79267 0.35622 0.82020 0.84669 0.78395 0.05691 0.06628 0.11374 1.17418 0.81426 0.72217 0.75356 0.92850 0.90294 0.90476 0.24549 0.19429 0.19742 1.17422 0.81427 0.72521 0.74274 0.90307 0.91074 0.90891 0.20444 0.23958 0.21609 1.17439 0.81420 0.74441 0.62814 0.89793 0.92178 0.80929 0.30412 0.14097 0.31106 0.51659 0.25133 0.51567 0.24158 0.51616 0.26331 0.51559 0.26677 0.51706 0.26841 0.51786 0.27129 0.51515 0.24845 0.51639 0.25213 0.50882 0.25676 0.50877 0.24651 0.51035 0.25624 0.51439 0.26136 0.51043 0.27245 0.51158 0.23506 0.51036 0.24731 0.50804 0.25763 0.50781 0.26119 0.50789 0.26514 0.50796 0.26622 0.51055 0.26156 0.51326 0.26549 0.51430 0.27915</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.6780 1.4342 2.0334</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2986</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.4861 -93.9226 -98.9213</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.5024 -9.3560 -4.5684</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.0428 10.5208 5.5220 -2.5024 -9.3560 -4.5684</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">106.2718 -12.1394 -2.1176 -6.5830 23.3351 25.0441 4.1459 1.4355 2.1647 11.1658</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4287.5056 -924.5852 -854.0302 -71.0519 -176.4396 16.9985 9.2688 50.8277 11.1958 -772.0571 -842.3828 -301.5900 -22.4959 15.4172 5.1705</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="-4.162252"
                                 y3="-0.975898"
                                 z3="-1.043051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.339827"
                                 y3="0.323869"
                                 z3="0.369289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.733004"
                                 y3="-0.181644"
                                 z3="-0.689699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.541732"
                                 y3="1.069461"
                                 z3="1.442018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.366604"
                                 y3="1.320399"
                                 z3="-0.282326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.086074"
                                 y3="0.483472"
                                 z3="-0.32618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.999242"
                                 y3="0.607451"
                                 z3="1.224327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.078167"
                                 y3="-0.907362"
                                 z3="0.92746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.29206"
                                 y3="0.587826"
                                 z3="-1.287223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.22879"
                                 y3="2.081058"
                                 z3="0.757572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.349942"
                                 y3="-0.193967"
                                 z3="-0.84993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.301976"
                                 y3="-1.29608"
                                 z3="0.437465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.018839"
                                 y3="-0.593157"
                                 z3="-0.64365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.395625"
                                 y3="-1.752635"
                                 z3="1.983959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.660322"
                                 y3="0.417082"
                                 z3="-0.376409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.33645"
                                 y3="-1.250084"
                                 z3="-1.707247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.418982"
                                 y3="0.046446"
                                 z3="-1.723281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.838886"
                                 y3="-1.280605"
                                 z3="-0.622753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.185772"
                                 y3="0.927634"
                                 z3="2.476879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.491662"
                                 y3="2.156121"
                                 z3="1.235933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.769796"
                                 y3="2.06986"
                                 z3="-0.84426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.084519"
                                 y3="1.523319"
                                 z3="-0.726647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.731306"
                                 y3="1.321508"
                                 z3="1.641652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.188575"
                                 y3="-0.3796"
                                 z3="1.687847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.705291"
                                 y3="0.186989"
                                 z3="-2.138767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.045994"
                                 y3="1.272017"
                                 z3="-1.716311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.857485"
                                 y3="1.388135"
                                 z3="1.345162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.611686"
                                 y3="2.662042"
                                 z3="1.464425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.903503"
                                 y3="2.789201"
                                 z3="0.24236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.803519"
                                 y3="-2.188532"
                                 z3="0.832974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.01799"
                                 y3="-2.618036"
                                 z3="2.266516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.177464"
                                 y3="-1.172611"
                                 z3="2.899912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.576273"
                                 y3="-2.136875"
                                 z3="1.617608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.689624"
                                 y3="1.504738"
                                 z3="-0.585938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.786798"
                                 y3="0.300246"
                                 z3="0.717312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.527668"
                                 y3="-0.052044"
                                 z3="-0.871067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.26901"
                                 y3="-1.69597"
                                 z3="-2.07315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.407824"
                                 y3="-1.696274"
                                 z3="-2.07768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H22O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,10,7,4,12,9,3,11,8,5,6,13,2,1/CRV:1.3,7.3,10.3,11.3,14.3,16.1/rA:38O1CCCCCCC3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s2;s5;s5;s6;s8;s1s9s12;s8;s11;s11;s3;s3;s4;s4;s5;s6;s7;s7;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.277269 0.000000 4.971844 1.589958 0.000000 5.699696 1.576008 2.479126 0.000000 3.696935 1.572243 2.613512 2.584199 0.000000 6.456411 2.528665 1.550911 2.419690 3.552937 0.000000 6.753666 2.506542 2.426834 1.544402 3.755958 1.557877 0.000000 3.660491 1.540335 2.534208 2.607043 2.551412 3.676745 3.442853 0.000000 2.449994 2.573892 3.178071 3.963724 1.550145 4.483587 4.972277 2.934953 0.000000 4.040482 2.608957 3.998330 3.027803 1.550276 4.727035 4.501737 3.206782 2.532772 0.000000 7.555248 3.920338 2.621868 3.838661 4.986110 1.526631 2.601769 4.824541 5.712672 6.235548 0.000000 2.398973 2.545371 3.423970 3.832961 2.870363 4.796347 4.768968 1.374375 2.554163 3.393064 5.900527 0.000000 1.270199 3.007339 3.774624 4.448817 2.553847 5.226859 5.487434 2.516608 1.528763 3.120741 6.384612 1.475399 0.000000 4.894240 2.630997 3.300040 3.022676 3.939847 4.061496 3.447092 1.515434 4.446893 4.422863 4.948702 2.496850 3.889726 0.000000 8.956708 5.056308 3.985028 4.549182 6.094972 2.575594 3.111261 6.031955 7.013869 7.177368 1.521414 7.216018 7.749936 5.986787 0.000000 7.533051 4.506034 2.992473 4.807141 5.545854 2.544799 3.719232 5.152473 5.935862 6.938569 1.360352 6.032723 6.477074 5.273135 2.510620 0.000000 4.742953 2.243124 1.104051 3.328776 2.624429 2.218576 3.391216 3.190241 2.798748 4.159926 3.067746 3.724891 3.659687 4.200466 4.465468 3.192626 0.000000 5.028010 2.224377 1.106078 3.142354 3.427142 2.180689 2.884941 2.493504 3.706128 4.755703 2.745504 3.315014 3.918554 2.922632 4.188818 2.723028 1.774415 0.000000 5.909201 2.254489 3.399585 1.103522 3.190196 3.415489 2.227123 2.713936 4.519246 3.180647 4.726269 3.910626 4.724408 2.786545 5.331371 5.672401 4.297933 3.861424 0.000000 6.054934 2.190797 3.038330 1.107161 2.541003 2.789283 2.161321 3.456074 4.071237 2.763209 4.247764 4.512167 4.838902 4.077400 4.796001 5.325162 3.634963 3.922545 1.772765 0.000000 4.563433 2.169345 2.711378 2.819214 1.110694 3.307722 3.753034 3.478209 2.170237 2.166716 4.700765 3.914070 3.491432 4.769727 5.695326 5.350516 2.506008 3.723243 3.639747 2.434321 0.000000 6.735603 2.918426 2.175973 2.699867 3.485520 1.114297 2.156938 4.318202 4.510415 4.595500 2.136719 5.342800 5.525453 4.922437 2.825100 3.196979 2.438945 3.069917 3.771294 2.605638 2.908549 0.000000 7.746408 3.470742 3.418754 2.213055 4.527092 2.234053 1.104516 4.471019 5.860956 5.095200 2.981168 5.799634 6.477091 4.398321 2.934564 4.265491 4.277313 3.934435 2.707855 2.424291 4.358612 2.463311 0.000000 6.938759 2.937053 2.794744 2.207329 4.405778 2.193559 1.106782 3.395338 5.464709 5.141338 2.797060 4.750625 5.709522 2.941258 3.317437 3.688093 3.866364 2.823533 2.518461 3.084415 4.600367 3.075989 1.786186 0.000000 2.930794 2.858946 2.860240 4.318552 2.201295 4.212817 5.021031 3.315515 1.109097 3.500047 5.230833 3.031913 2.137618 4.740700 6.609076 5.260279 2.169082 3.305294 5.042704 4.482486 2.469029 4.259405 5.938190 5.488733 0.000000 2.598545 3.545709 4.177068 4.784125 2.208846 5.375164 5.877364 3.951148 1.104831 2.728089 6.618741 3.433284 2.151794 5.464886 7.868517 6.862701 3.675341 4.775358 5.305257 4.691737 2.564781 5.231133 6.682481 6.458857 1.775736 0.000000 3.604807 2.902342 4.415482 3.415496 2.208174 5.296280 4.920556 2.934239 2.808853 1.104835 6.771531 2.887475 2.811926 4.041442 7.773299 7.392038 4.685159 4.965685 3.279369 3.437807 3.101091 5.360417 5.597046 5.357708 3.861096 3.069469 0.000000 5.101708 2.878193 4.269002 2.678437 2.216125 4.650361 4.161465 3.648783 3.512385 1.103631 6.175013 4.147032 4.125576 4.608480 6.911339 7.060331 4.596349 5.089802 2.695198 2.175371 2.527743 4.445157 4.548628 4.872728 4.372372 3.755861 1.785798 0.000000 4.172853 3.558990 4.787363 4.033155 2.189688 5.525894 5.455383 4.179211 2.749462 1.105509 7.014127 4.133935 3.498380 5.472742 7.951182 7.684648 4.735543 5.596180 4.242892 3.593763 2.500181 5.236583 5.988591 6.169278 3.725183 2.481641 1.783613 1.782808 0.000000 2.614595 3.549217 4.342019 4.709157 3.952369 5.691341 5.571104 2.151084 3.530579 4.308758 6.683976 1.097472 2.184491 2.704205 7.997547 6.710635 4.681248 4.026237 4.620473 5.467778 5.008298 6.332707 6.603683 5.378108 3.959855 4.305003 3.613558 5.034606 5.013647 0.000000 4.851416 3.565695 4.212030 4.087807 4.704190 5.096729 4.538019 2.173269 4.952764 5.081774 5.887884 2.596462 4.070945 1.102767 6.959901 6.051713 5.008277 3.685727 3.750343 5.112116 5.631598 5.977910 5.474275 3.953165 5.267548 5.925220 4.503559 5.373551 6.073762 2.329727 0.000000 5.609294 2.944463 3.833572 2.769402 4.213762 4.274796 3.273264 2.184533 5.010264 4.402717 5.240386 3.254602 4.578864 1.105889 6.055211 5.794783 4.818273 3.667941 2.172999 3.781138 4.988316 5.053368 4.032963 2.774186 5.437927 5.959378 4.019599 4.338453 5.494527 3.492920 1.787996 0.000000 5.557031 2.907370 3.028392 3.211327 4.397417 3.595001 3.116222 2.173747 4.908093 5.137996 4.190093 3.222420 4.518980 1.107448 5.213277 4.411308 3.994142 2.412754 3.206564 4.310760 5.056611 4.600800 4.074943 2.385889 4.971542 5.988020 4.928552 5.276385 6.185983 3.470059 1.787253 1.772633 0.000000 9.204249 5.253787 4.302265 4.637571 6.066635 2.808723 3.364570 6.432418 7.076470 7.071182 2.179458 7.600947 7.989048 6.563125 1.108042 3.267638 4.653874 4.752649 5.477095 4.622379 5.494666 2.608968 2.971656 3.869893 6.711384 7.821233 7.791122 6.726800 7.745418 8.473532 7.596750 6.558040 5.919173 0.000000 9.209393 5.138478 4.318002 4.374640 6.316989 2.901096 2.849896 5.991685 7.362818 7.238190 2.182899 7.271677 7.973603 5.716312 1.107192 3.222658 5.009863 4.458797 4.965796 4.707593 6.037034 3.298975 2.474355 2.855677 7.093464 8.259509 7.746790 6.861257 8.096988 7.988761 6.679219 5.619336 4.947586 1.777275 0.000000 9.735380 6.008934 4.799842 5.609607 7.054162 3.525372 4.156368 6.899516 7.856892 8.207632 2.182447 8.035123 8.566638 6.791803 1.103202 2.633616 5.180216 4.853421 6.379997 5.888700 6.645392 3.789181 4.002505 4.219583 7.347101 8.716378 8.791847 7.986937 8.966440 8.767954 7.698986 6.929970 5.920839 1.790862 1.787721 0.000000 8.524422 5.593446 4.087842 5.822080 6.638198 3.545008 4.618544 6.182059 6.991498 8.031210 2.144053 7.045634 7.508156 6.182408 2.738073 1.096525 4.240417 3.747256 6.652735 6.329059 6.409462 4.116903 5.026874 4.495124 6.264352 7.902250 8.484308 8.129532 8.770592 7.662169 6.901831 6.691515 5.239504 3.554328 3.469822 2.394100 0.000000 6.689940 4.197407 2.650588 4.849728 5.154602 2.814706 4.046893 4.669623 5.284964 6.618541 2.156823 5.354281 5.720313 4.935526 3.526237 1.094830 2.667989 2.179716 5.706699 5.430714 5.079602 3.506508 4.800530 3.995109 4.524171 6.219765 6.996636 6.906366 7.328866 5.989351 5.608733 5.633326 4.147754 4.204567 4.178228 3.727309 1.861191 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9548683 0.3054544 0.2972338</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= 202 202 202 202 202 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="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="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= 9870 NPrTT= 49230 LenC2= 9234 LenP2D= 30734.</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= 204 RedAO= T EigKep= 9.54D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 202 202 202 202 202 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">-658.701269835250</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.837582051003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136312215754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.929784690996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092202639993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.363154383043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.566630307953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.784603855111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.421449472067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.074968625589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290364770478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.083771071337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008802445748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.085026500469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001255429132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.085294729758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000268229289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.085298668378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003938620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.085502323689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203655311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.085502721988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000398300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.085502439176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000282813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.085502985592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000546416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.085503009877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.085503012818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.085503013153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.085503013134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-659.085503013</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.555129586170e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.806373006750e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.353884715859e+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=223077887.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145922 IEndB=      145922 NGot=   939524096 MDV=   720753670</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753670 LenY=   720711613</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=  20910 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">1.84046803e+00 5.64243261e-01 8.00011223e-01</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010686337 0.002524500 0.004687901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000606 -0.000003979 0.000013656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008631 -0.000028610 -0.000006659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015018 -0.000000023 0.000002425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000066349 -0.000097245 0.000122016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005276 0.000001446 0.000015529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004698 0.000003356 -0.000002666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000645310 0.000308493 0.000194926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000879029 -0.000539168 -0.000095569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000079 0.000005082 0.000027598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006031 -0.000021165 -0.000004597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001909419 0.000270836 -0.001363274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008385912 -0.002410589 -0.003381359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000048045 -0.000010705 -0.000035282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005581 0.000001782 0.000013688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010742 0.000010687 -0.000015852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002910 0.000009349 0.000003447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000034 0.000004454 -0.000018748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002660 -0.000003193 -0.000006137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003134 -0.000008674 0.000009123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041790 -0.000029525 -0.000031415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004271 -0.000005493 -0.000010998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005636 -0.000005265 -0.000004297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009118 0.000000599 0.000001317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031097 -0.000021225 -0.000032537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030051 0.000022938 -0.000022732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003564 0.000011161 -0.000012860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006649 -0.000000625 0.000000868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006606 -0.000006781 0.000013351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013580 0.000021677 -0.000017602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008901 -0.000017237 -0.000023724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035736 -0.000008173 -0.000015065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005131 0.000029139 0.000002127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002173 0.000001231 0.000001850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002402 -0.000003454 0.000001953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004519 0.000000652 0.000000660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007054 0.000000077 -0.000003819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004009 -0.000006331 -0.000007243</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.010686337</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001442967</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087048302512</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087096599898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048297386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087099896521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003296623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087099051470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000845052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087100393467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001341997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087100658421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000264954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087100730494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087100738383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087100738493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087100738525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087100738532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-659.087100739</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.555446598301e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.808738229551e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.355043784111e+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=223077887.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145922 IEndB=      145922 NGot=   939524096 MDV=   720753670</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753670 LenY=   720711613</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-18.736953 -9.972869 -9.934640 -9.926815 -9.916943 -9.913274 -9.912870 -9.902450 -9.901603 -9.901168 -9.900701 -9.899516 -9.896732 -9.893908 -9.886754 -9.883996 -0.928599 -0.794158 -0.753466 -0.715807 -0.713239 -0.659532 -0.652239 -0.633811 -0.622196 -0.616173 -0.554786 -0.537438 -0.530689 -0.504441 -0.472926 -0.449819 -0.438426 -0.420794 -0.413890 -0.405368 -0.395992 -0.394340 -0.379783 -0.374837 -0.373185 -0.365352 -0.362578 -0.350353 -0.341881 -0.336368 -0.333566 -0.329130 -0.325669 -0.312436 -0.305682 -0.297585 -0.293607 -0.289183 -0.280210 -0.278980 -0.269710 -0.225271 -0.218065 -0.184243 -0.083913 -0.020401 0.020233 0.064397 0.070565 0.076691 0.086899 0.094765 0.101233 0.106689 0.110399 0.117331 0.124059 0.125063 0.129437 0.134715 0.139896 0.142258 0.143959 0.149332 0.154290 0.160890 0.166806 0.167380 0.171491 0.179841 0.181631 0.192463 0.196170 0.198133 0.203999 0.208554 0.212638 0.221476 0.232692 0.240634 0.251800 0.255940 0.265594 0.269854 0.280549 0.283027 0.287669 0.291331 0.300617 0.311540 0.321760 0.324984 0.332314 0.339083 0.348593 0.365894 0.369074 0.374971 0.380453 0.397445 0.398867 0.405334 0.412092 0.424747 0.432460 0.440145 0.442766 0.447190 0.470785 0.473605 0.484552 0.486729 0.491613 0.496291 0.508742 0.518268 0.522677 0.531381 0.552032 0.574744 0.576743 0.593224 0.604045 0.626054 0.637662 0.651275 0.678524 0.688077 0.721892 0.768581 0.775580 0.817561 0.825259 0.847867 0.872388 0.886933 0.896468 0.912599 0.938215 0.943534 0.967743 0.971088 0.985016 1.007184 1.020832 1.033691 1.047987 1.060820 1.081595 1.086323 1.101162 1.104744 1.119011 1.124033 1.127797 1.157688 1.180122 1.192172 1.199810 1.217669 1.241272 1.255067 1.295451 1.298930 1.317215 1.340650 1.345889 1.372724 1.398673 1.482600 1.563651 1.708475 22.370407 22.438213 22.540028 22.562731 22.601843 22.613175 22.630091 22.650180 22.663721 22.672778 22.684378 22.697142 22.714544 22.732838 22.745737 41.571410</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">29.117276 15.956600 15.955800 15.958743 15.957193 15.958705 15.957554 15.955211 15.956763 15.956880 15.956141 15.952874 15.955037 15.956022 15.955471 15.956303 2.619227 1.320211 1.424234 1.452505 1.442831 1.523569 1.399276 1.442280 1.414829 1.459447 1.509144 1.327057 1.334582 1.457856 1.208691 1.051360 1.064787 1.113169 1.064784 1.231282 1.021676 1.317368 1.128581 1.074746 1.035181 1.192620 1.035988 1.196406 1.408861 1.686130 1.343300 1.149010 1.184133 1.225850 1.334254 1.301825 1.281319 1.302889 1.454298 1.467507 1.394291 1.455487 1.129715 2.327204 1.809568 1.345960 1.653629 1.146233 1.062393 1.150830 1.165572 1.029574 1.148256 1.159599 1.044251 1.080194 1.100689 1.035820 1.173380 1.168502 1.262401 1.220405 1.161912 1.191822 1.104790 1.256371 1.205393 1.193116 1.191733 1.308745 1.209663 1.150200 1.290824 1.357696 1.081298 1.131753 1.316371 1.232428 1.364923 1.371092 1.363122 1.462092 1.481887 1.577212 1.600917 1.373363 1.583528 1.746222 1.685544 1.442158 1.854469 1.587652 1.604277 1.687494 1.584959 2.090945 2.047516 1.804948 2.279506 2.018299 1.874654 1.934914 1.901786 1.811119 2.111866 2.076357 2.131125 2.419977 2.166721 1.963970 1.761038 2.133175 1.752422 2.178892 1.978841 2.541992 2.100172 2.562069 2.136188 2.590413 2.056114 2.264062 2.170525 2.047019 1.947964 2.018022 2.181743 1.847964 2.133564 2.505403 2.243810 2.563688 2.411842 2.444607 2.866535 2.755263 3.011253 2.755415 3.056190 3.051607 2.916574 2.913247 2.992256 3.060937 3.027089 2.969480 2.967701 2.877914 2.638219 2.630156 2.675516 2.677262 2.691421 2.688323 2.666692 2.667990 2.685616 2.701412 2.703129 2.720605 2.693179 2.735279 2.722162 2.714748 2.812877 2.910772 2.753749 3.036229 2.947586 2.971839 3.182643 5.179768 57.416278 57.410269 57.405646 57.408153 57.409593 57.394183 57.392939 57.406812 57.402029 57.388160 57.379551 57.396237 57.380021 57.405425 57.392253 105.842902</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.555446598301D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8800.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-12T10:15:07.000+01:00</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 H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.240657 0.401464 -0.644875 -0.545200 -0.195276 -0.142056 -0.534715 0.416877 -0.554993 -0.732948 0.527527 -0.536449 0.174790 -0.837590 -0.839258 -0.746291 0.232081 0.242749 0.220523 0.217632 0.214529 0.210854 0.236394 0.231484 0.234423 0.244723 0.233408 0.224255 0.217121 0.253358 0.242324 0.234324 0.230995 0.226967 0.225822 0.227885 0.221245 0.206555</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="55">-9.91327 -9.91287 -9.90245 -9.90160 -9.90117 -9.90070 -9.89952 -9.89673 -9.89391 -9.88675 -9.88400 -0.92860 -0.79416 -0.75347 -0.71581 -0.71324 -0.65953 -0.65224 -0.63381 -0.62220 -0.61617 -0.55479 -0.53744 -0.53069 -0.50444 -0.47293 -0.44982 -0.43843 -0.42079 -0.41389 -0.40537 -0.39599 -0.39434 -0.37978 -0.37484 -0.37319 -0.36535 -0.36258 -0.35035 -0.34188 -0.33637 -0.33357 -0.32913 -0.32567 -0.31244 -0.30568 -0.29758 -0.29361 -0.28918 -0.28021 -0.27898 -0.26971 -0.22527 -0.21806 -0.18424</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.08391 -0.02040 0.02023 0.06440 0.07056 0.07669 0.08690 0.09476 0.10123 0.10669 0.11040 0.11733 0.12406 0.12506 0.12944 0.13471 0.13990 0.14226 0.14396 0.14933 0.15429 0.16089 0.16681 0.16738 0.17149 0.17984 0.18163 0.19246 0.19617 0.19813 0.20400 0.20855 0.21264 0.22148 0.23269 0.24063 0.25180 0.25594 0.26559 0.26985 0.28055 0.28303 0.28767 0.29133 0.30062 0.31154 0.32176 0.32498 0.33231 0.33908 0.34859 0.36589 0.36907 0.37497 0.38045 0.39745 0.39887 0.40533 0.41209 0.42475 0.43246 0.44015 0.44277 0.44719 0.47079 0.47360 0.48455 0.48673 0.49161 0.49629 0.50874 0.51827 0.52268 0.53138 0.55203 0.57474 0.57674 0.59322 0.60405 0.62605 0.63766 0.65127 0.67852 0.68808 0.72189 0.76858 0.77558 0.81756 0.82526 0.84787 0.87239 0.88693 0.89647 0.91260 0.93822 0.94353 0.96774 0.97109 0.98502 1.00718 1.02083 1.03369 1.04799 1.06082 1.08160 1.08632 1.10116 1.10474 1.11901 1.12403 1.12780 1.15769 1.18012 1.19217 1.19981 1.21767 1.24127 1.25507 1.29545 1.29893 1.31721 1.34065 1.34589 1.37272 1.39867 1.48260 1.56365 1.70847 22.37041 22.43821 22.54003 22.56273 22.60184 22.61317 22.63009 22.65018 22.66372 22.67278 22.68438 22.69714 22.71454 22.73284 22.74574 41.57141</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="204">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-18.73695 -9.97287 -9.93464 -9.92681 -9.91694 -9.91327 -9.91287 -9.90245 -9.90160 -9.90117 -9.90070 -9.89952 -9.89673 -9.89391 -9.88675 -9.88400 -0.92860 -0.79416 -0.75347 -0.71581 -0.71324 -0.65953 -0.65224 -0.63381 -0.62220 -0.61617 -0.55479 -0.53744 -0.53069 -0.50444 -0.47293 -0.44982 -0.43843 -0.42079 -0.41389 -0.40537 -0.39599 -0.39434 -0.37978 -0.37484 -0.37319 -0.36535 -0.36258 -0.35035 -0.34188 -0.33637 -0.33357 -0.32913 -0.32567 -0.31244 -0.30568 -0.29758 -0.29361 -0.28918 -0.28021 -0.27898 -0.26971 -0.22527 -0.21806 -0.18424 -0.08391 -0.02040 0.02023 0.06440 0.07056 0.07669 0.08690 0.09476 0.10123 0.10669 0.11040 0.11733 0.12406 0.12506 0.12944 0.13471 0.13990 0.14226 0.14396 0.14933 0.15429 0.16089 0.16681 0.16738 0.17149 0.17984 0.18163 0.19246 0.19617 0.19813 0.20400 0.20855 0.21264 0.22148 0.23269 0.24063 0.25180 0.25594 0.26559 0.26985 0.28055 0.28303 0.28767 0.29133 0.30062 0.31154 0.32176 0.32498 0.33231 0.33908 0.34859 0.36589 0.36907 0.37497 0.38045 0.39745 0.39887 0.40533 0.41209 0.42475 0.43246 0.44015 0.44277 0.44719 0.47079 0.47360 0.48455 0.48673 0.49161 0.49629 0.50874 0.51827 0.52268 0.53138 0.55203 0.57474 0.57674 0.59322 0.60405 0.62605 0.63766 0.65127 0.67852 0.68808 0.72189 0.76858 0.77558 0.81756 0.82526 0.84787 0.87239 0.88693 0.89647 0.91260 0.93822 0.94353 0.96774 0.97109 0.98502 1.00718 1.02083 1.03369 1.04799 1.06082 1.08160 1.08632 1.10116 1.10474 1.11901 1.12403 1.12780 1.15769 1.18012 1.19217 1.19981 1.21767 1.24127 1.25507 1.29545 1.29893 1.31721 1.34065 1.34589 1.37272 1.39867 1.48260 1.56365 1.70847 22.37041 22.43821 22.54003 22.56273 22.60184 22.61317 22.63009 22.65018 22.66372 22.67278 22.68438 22.69714 22.71454 22.73284 22.74574 41.57141</array>
                        <matrix cols="204"
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                                dictRef="g:orbitalcoeff"
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                               size="204">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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">1.13255 0.85914 0.97671 0.86625 1.03373 1.18452 1.14214 0.24813 0.39845 0.39290 1.17439 0.81382 0.71856 0.59178 0.86870 0.84946 0.84713 -0.06920 -0.10632 -0.09504 1.17431 0.81404 0.71722 0.73261 0.84601 0.91301 0.89341 0.09370 0.23312 0.21057 1.17430 0.81410 0.72024 0.68883 0.85265 0.90267 0.90024 0.09667 0.18592 0.22609 1.17437 0.81405 0.72121 0.61609 0.86823 0.86985 0.86231 0.09365 0.11007 0.07275 1.17433 0.81401 0.72293 0.60655 0.86285 0.89819 0.85937 -0.03338 0.16199 0.04523 1.17431 0.81415 0.72185 0.65851 0.87659 0.91908 0.85812 0.14077 0.26808 0.09793 1.17455 0.81379 0.76450 0.42179 0.88204 0.83823 0.79508 -0.04401 -0.06936 0.01318 1.17426 0.81409 0.72360 0.66650 0.90714 0.88411 0.89200 0.18730 0.14858 0.15681 1.17423 0.81428 0.72119 0.71648 0.90287 0.91003 0.89913 0.19608 0.21929 0.18092 1.17451 0.81399 0.76022 0.37303 0.87608 0.84527 0.81407 -0.19958 -0.01249 0.07508 1.17438 0.81395 0.74656 0.59690 0.89358 0.88315 0.84759 0.13670 0.22388 0.22309 1.17464 0.81389 0.79296 0.35103 0.82431 0.82724 0.80679 0.05832 0.07396 0.10250 1.17418 0.81427 0.72196 0.75518 0.92742 0.90989 0.89979 0.24578 0.20409 0.19054 1.17421 0.81429 0.72373 0.74012 0.88654 0.91676 0.92251 0.17041 0.24167 0.23564 1.17440 0.81417 0.74544 0.63815 0.93276 0.86298 0.83038 0.28708 0.20548 0.24398 0.51628 0.25336 0.51402 0.26462 0.51624 0.26039 0.51525 0.26896 0.51699 0.26812 0.51258 0.27325 0.51606 0.24891 0.51556 0.25579 0.50911 0.25693 0.50881 0.24598 0.51043 0.25648 0.51448 0.26068 0.51038 0.27248 0.51164 0.23461 0.51037 0.24751 0.50835 0.25841 0.50731 0.25499 0.50851 0.26981 0.50946 0.25699 0.51059 0.26195 0.51310 0.27061 0.51581 0.25818</matrix>
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               </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 H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.234509 0.406718 -0.628001 -0.561721 -0.202572 -0.112076 -0.529389 0.410198 -0.554381 -0.734498 0.479828 -0.539784 0.174373 -0.843107 -0.825879 -0.734843 0.230359 0.221356 0.223373 0.215792 0.214893 0.214166 0.235033 0.228646 0.233968 0.245207 0.233081 0.224841 0.217139 0.253750 0.242118 0.233239 0.237691 0.221675 0.233549 0.227466 0.216292 0.226009</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.88002005e+00 6.82903229e-01 8.07312952e-01</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">
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">119.1878 -2.0311 0.6315 -3.6146 33.3879 28.2259 -2.9680 -4.0717 0.7437 15.5036</array>
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                  </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">-659.0871007</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.877E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.422E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-11.074321,6.1661503,4.9081707,-3.6855019,-3.6610382,-2.479467</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H22O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.8800201 0.6829032 0.807313</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        id="a1"
                        x3="-4.16225186"
                        y3="-0.9758981"
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016543 -0.000019726 -0.000004977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007934 -0.000002151 0.000005024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016045 0.000000584 0.000006970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002357 -0.000003015 -0.000004019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000023075 -0.000003579 -0.000013988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000016773 0.000010059 -0.000015924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000848 -0.000007385 -0.000000411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015846 -0.000006515 0.000014056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000019888 0.000006468 0.000029290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003575 -0.000007748 0.000002906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000434 -0.000006778 -0.000008887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011247 -0.000003264 0.000010971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005456 -0.000025126 0.000010333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014279 0.000001472 -0.000010897</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012515 0.000023715 -0.000014563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002644 0.000016323 0.000000632</array>
                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003381 0.000000723 -0.000002393</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005598 0.000008631 -0.000007178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002004 0.000005955 -0.000005945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005183 0.000003057 0.000001537</array>
                     </property>
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                     </property>
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                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,10,7,4,12,9,3,11,8,5,6,13,2,1/CRV:1.3,7.3,10.3,11.3,14.3,16.1/rA:38O1CCCCCCC3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s2;s5;s5;s6;s8;s1s9s12;s8;s11;s11;s3;s3;s4;s4;s5;s6;s7;s7;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185777</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Dec-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(C15H22O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.16225"
                        y3="-0.9759"
                        z3="-1.04305"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.33983"
                        y3="0.32387"
                        z3="0.36929"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.7330"
                        y3="-0.18164"
                        z3="-0.6897"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.54173"
                        y3="1.06946"
                        z3="1.44202"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.3666"
                        y3="1.3204"
                        z3="-0.28233"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.08607"
                        y3="0.48347"
                        z3="-0.32618"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.99924"
                        y3="0.60745"
                        z3="1.22433"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.07817"
                        y3="-0.90736"
                        z3="0.92746"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.29206"
                        y3="0.58783"
                        z3="-1.28722"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.22879"
                        y3="2.08106"
                        z3="0.75757"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.34994"
                        y3="-0.19397"
                        z3="-0.84993"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.30198"
                        y3="-1.29608"
                        z3="0.43747"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.01884"
                        y3="-0.59316"
                        z3="-0.64365"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.39563"
                        y3="-1.75264"
                        z3="1.98396"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.66032"
                        y3="0.41708"
                        z3="-0.37641"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.33645"
                        y3="-1.25008"
                        z3="-1.70725"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.41898"
                        y3="0.04645"
                        z3="-1.72328"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.83889"
                        y3="-1.2806"
                        z3="-0.62275"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.18577"
                        y3="0.92763"
                        z3="2.47688"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.49166"
                        y3="2.15612"
                        z3="1.23593"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.7698"
                        y3="2.06986"
                        z3="-0.84426"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.08452"
                        y3="1.52332"
                        z3="-0.72665"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.73131"
                        y3="1.32151"
                        z3="1.64165"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.18858"
                        y3="-0.3796"
                        z3="1.68785"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.70529"
                        y3="0.18699"
                        z3="-2.13877"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.04599"
                        y3="1.27202"
                        z3="-1.71631"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.85749"
                        y3="1.38814"
                        z3="1.34516"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.61169"
                        y3="2.66204"
                        z3="1.46443"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.9035"
                        y3="2.7892"
                        z3="0.24236"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.80352"
                        y3="-2.18853"
                        z3="0.83297"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.01799"
                        y3="-2.61804"
                        z3="2.26652"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.17746"
                        y3="-1.17261"
                        z3="2.89991"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.57627"
                        y3="-2.13687"
                        z3="1.61761"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.68962"
                        y3="1.50474"
                        z3="-0.58594"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.7868"
                        y3="0.30025"
                        z3="0.71731"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.52767"
                        y3="-0.05204"
                        z3="-0.87107"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.26901"
                        y3="-1.69597"
                        z3="-2.07315"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.40782"
                        y3="-1.69627"
                        z3="-2.07768"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <formula concise="C15H22O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</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/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,10,7,4,12,9,3,11,8,5,6,13,2,1/CRV:1.3,7.3,10.3,11.3,14.3,16.1/rA:38O1CCCCCCC3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s2;s5;s5;s6;s8;s1s9s12;s8;s11;s11;s3;s3;s4;s4;s5;s6;s7;s7;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;/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-19938.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=000185777-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000185777</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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 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">0.000373 0.000098 0.110975 0.028054</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">-2.558743e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1139.0627289746</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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="-4.162252"
                                 y3="-0.975898"
                                 z3="-1.043051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.339827"
                                 y3="0.323869"
                                 z3="0.369289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.733004"
                                 y3="-0.181644"
                                 z3="-0.689699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.541732"
                                 y3="1.069461"
                                 z3="1.442018">
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                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.366604"
                                 y3="1.320399"
                                 z3="-0.282326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.086074"
                                 y3="0.483472"
                                 z3="-0.32618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.999242"
                                 y3="0.607451"
                                 z3="1.224327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.078167"
                                 y3="-0.907362"
                                 z3="0.92746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.29206"
                                 y3="0.587826"
                                 z3="-1.287223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.22879"
                                 y3="2.081058"
                                 z3="0.757572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.349942"
                                 y3="-0.193967"
                                 z3="-0.84993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.301976"
                                 y3="-1.29608"
                                 z3="0.437465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.018839"
                                 y3="-0.593157"
                                 z3="-0.64365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.395625"
                                 y3="-1.752635"
                                 z3="1.983959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.660322"
                                 y3="0.417082"
                                 z3="-0.376409">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.33645"
                                 y3="-1.250084"
                                 z3="-1.707247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.418982"
                                 y3="0.046446"
                                 z3="-1.723281">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.838886"
                                 y3="-1.280605"
                                 z3="-0.622753">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.185772"
                                 y3="0.927634"
                                 z3="2.476879">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.491662"
                                 y3="2.156121"
                                 z3="1.235933">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.769796"
                                 y3="2.06986"
                                 z3="-0.84426">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.084519"
                                 y3="1.523319"
                                 z3="-0.726647">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.731306"
                                 y3="1.321508"
                                 z3="1.641652">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.188575"
                                 y3="-0.3796"
                                 z3="1.687847">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.705291"
                                 y3="0.186989"
                                 z3="-2.138767">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.045994"
                                 y3="1.272017"
                                 z3="-1.716311">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.857485"
                                 y3="1.388135"
                                 z3="1.345162">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.611686"
                                 y3="2.662042"
                                 z3="1.464425">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.903503"
                                 y3="2.789201"
                                 z3="0.24236">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.803519"
                                 y3="-2.188532"
                                 z3="0.832974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.01799"
                                 y3="-2.618036"
                                 z3="2.266516">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.177464"
                                 y3="-1.172611"
                                 z3="2.899912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.576273"
                                 y3="-2.136875"
                                 z3="1.617608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.689624"
                                 y3="1.504738"
                                 z3="-0.585938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.786798"
                                 y3="0.300246"
                                 z3="0.717312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.527668"
                                 y3="-0.052044"
                                 z3="-0.871067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.26901"
                                 y3="-1.69597"
                                 z3="-2.07315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.407824"
                                 y3="-1.696274"
                                 z3="-2.07768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H22O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,10,7,4,12,9,3,11,8,5,6,13,2,1/CRV:1.3,7.3,10.3,11.3,14.3,16.1/rA:38O1CCCCCCC3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s2;s5;s5;s6;s8;s1s9s12;s8;s11;s11;s3;s3;s4;s4;s5;s6;s7;s7;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.496850 3.889726 0.000000 8.956708 5.056307 3.985028 4.549182 6.094971 2.575594 3.111261 6.031955 7.013868 7.177367 1.521413 7.216017 7.749936 5.986786 0.000000 7.533052 4.506034 2.992474 4.807141 5.545854 2.544799 3.719232 5.152473 5.935862 6.938569 1.360352 6.032724 6.477074 5.273134 2.510619 0.000000 4.742953 2.243124 1.104050 3.328775 2.624428 2.218576 3.391215 3.190240 2.798748 4.159925 3.067746 3.724891 3.659687 4.200465 4.465468 3.192627 0.000000 5.028009 2.224376 1.106078 3.142354 3.427141 2.180688 2.884941 2.493504 3.706127 4.755703 2.745504 3.315014 3.918554 2.922632 4.188818 2.723029 1.774414 0.000000 5.909201 2.254489 3.399585 1.103522 3.190196 3.415489 2.227123 2.713937 4.519246 3.180647 4.726269 3.910627 4.724409 2.786545 5.331371 5.672401 4.297932 3.861424 0.000000 6.054934 2.190797 3.038330 1.107162 2.541003 2.789283 2.161322 3.456074 4.071237 2.763209 4.247764 4.512168 4.838903 4.077400 4.796001 5.325163 3.634963 3.922546 1.772765 0.000000 4.563433 2.169345 2.711377 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2.614595 3.549217 4.342019 4.709157 3.952368 5.691341 5.571103 2.151084 3.530579 4.308758 6.683976 1.097471 2.184491 2.704205 7.997547 6.710635 4.681248 4.026237 4.620473 5.467779 5.008298 6.332706 6.603683 5.378108 3.959855 4.305003 3.613557 5.034607 5.013646 0.000000 4.851416 3.565695 4.212030 4.087807 4.704189 5.096728 4.538019 2.173269 4.952764 5.081775 5.887884 2.596462 4.070946 1.102767 6.959901 6.051713 5.008276 3.685727 3.750343 5.112116 5.631598 5.977910 5.474275 3.953165 5.267548 5.925219 4.503559 5.373551 6.073762 2.329727 0.000000 5.609295 2.944464 3.833572 2.769401 4.213762 4.274796 3.273264 2.184534 5.010265 4.402717 5.240387 3.254603 4.578866 1.105890 6.055211 5.794783 4.818274 3.667942 2.172999 3.781139 4.988316 5.053369 4.032963 2.774186 5.437927 5.959378 4.019600 4.338454 5.494527 3.492920 1.787995 0.000000 5.557031 2.907370 3.028392 3.211326 4.397416 3.595001 3.116221 2.173747 4.908093 5.137996 4.190092 3.222420 4.518980 1.107447 5.213277 4.411308 3.994142 2.412754 3.206564 4.310760 5.056611 4.600800 4.074943 2.385889 4.971542 5.988020 4.928551 5.276385 6.185982 3.470059 1.787253 1.772633 0.000000 9.204250 5.253788 4.302266 4.637573 6.066635 2.808724 3.364571 6.432419 7.076471 7.071182 2.179458 7.600948 7.989048 6.563125 1.108042 3.267638 4.653874 4.752649 5.477096 4.622380 5.494666 2.608968 2.971656 3.869893 6.711384 7.821233 7.791123 6.726801 7.745418 8.473532 7.596750 6.558040 5.919174 0.000000 9.209393 5.138479 4.318002 4.374640 6.316989 2.901096 2.849896 5.991685 7.362818 7.238189 2.182899 7.271677 7.973604 5.716312 1.107191 3.222657 5.009863 4.458797 4.965796 4.707593 6.037034 3.298975 2.474354 2.855677 7.093464 8.259509 7.746790 6.861258 8.096987 7.988761 6.679219 5.619337 4.947587 1.777274 0.000000 9.735381 6.008934 4.799843 5.609607 7.054162 3.525372 4.156369 6.899516 7.856893 8.207632 2.182448 8.035123 8.566639 6.791803 1.103202 2.633616 5.180216 4.853421 6.379997 5.888701 6.645393 3.789182 4.002505 4.219582 7.347101 8.716379 8.791847 7.986937 8.966439 8.767954 7.698986 6.929970 5.920839 1.790862 1.787720 0.000000 8.524423 5.593446 4.087843 5.822080 6.638198 3.545008 4.618544 6.182060 6.991498 8.031210 2.144054 7.045634 7.508156 6.182408 2.738073 1.096525 4.240417 3.747256 6.652736 6.329059 6.409463 4.116903 5.026874 4.495124 6.264353 7.902251 8.484309 8.129532 8.770592 7.662169 6.901831 6.691516 5.239504 3.554328 3.469821 2.394100 0.000000 6.689940 4.197406 2.650588 4.849728 5.154602 2.814706 4.046892 4.669623 5.284964 6.618541 2.156822 5.354281 5.720313 4.935526 3.526236 1.094830 2.667989 2.179716 5.706699 5.430714 5.079602 3.506508 4.800529 3.995109 4.524171 6.219764 6.996635 6.906366 7.328865 5.989351 5.608733 5.633326 4.147754 4.204567 4.178228 3.727309 1.861192 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H22O</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="-4.161225"
                                 y3="-1.484925"
                                 z3="-0.359375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.373283"
                                 y3="0.458089"
                                 z3="0.054421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.730067"
                                 y3="-0.594341"
                                 z3="-0.396107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.479675"
                                 y3="1.725612"
                                 z3="0.441263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.357287"
                                 y3="0.800232"
                                 z3="-1.123128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.079637"
                                 y3="0.164635"
                                 z3="-0.48522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.936215"
                                 y3="1.246653"
                                 z3="0.626378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.153365"
                                 y3="-0.143699"
                                 z3="1.238462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.256453"
                                 y3="-0.414535"
                                 z3="-1.467788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.245055"
                                 y3="2.039499"
                                 z3="-0.841276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.350598"
                                 y3="-0.677416"
                                 z3="-0.406426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.364227"
                                 y3="-0.768723"
                                 z3="1.059401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.027356"
                                 y3="-0.923074"
                                 z3="-0.249506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.526046"
                                 y3="-0.11514"
                                 z3="2.617663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.652412"
                                 y3="0.109464"
                                 z3="-0.378122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.351433"
                                 y3="-2.037718"
                                 z3="-0.394776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.459445"
                                 y3="-1.080109"
                                 z3="-1.349898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.814383"
                                 y3="-1.397792"
                                 z3="0.359383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.082335"
                                 y3="2.271413"
                                 z3="1.314179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.456188"
                                 y3="2.431582"
                                 z3="-0.411299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.726772"
                                 y3="1.026668"
                                 z3="-2.009029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.111188"
                                 y3="0.711258"
                                 z3="-1.455718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.664121"
                                 y3="2.07087"
                                 z3="0.522569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.090798"
                                 y3="0.782928"
                                 z3="1.619368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.644806"
                                 y3="-1.259449"
                                 z3="-1.844754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.981671"
                                 y3="-0.168512"
                                 z3="-2.264143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.907427"
                                 y3="1.872642"
                                 z3="0.027104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.645282"
                                 y3="2.944248"
                                 z3="-0.642021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.887442"
                                 y3="2.250005"
                                 z3="-1.716018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.895712"
                                 y3="-1.210342"
                                 z3="1.912009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.173498"
                                 y3="-0.609148"
                                 z3="3.361208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.332817"
                                 y3="0.917687"
                                 z3="2.962513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.452281"
                                 y3="-0.634094"
                                 z3="2.619256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.708375"
                                 y3="0.814871"
                                 z3="-1.23078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.735287"
                                 y3="0.71726"
                                 z3="0.543608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.529681"
                                 y3="-0.557776"
                                 z3="-0.425496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.289377"
                                 y3="-2.604339"
                                 z3="-0.355172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.429973"
                                 y3="-2.6277"
                                 z3="-0.433304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H22O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,10,7,4,12,9,3,11,8,5,6,13,2,1/CRV:1.3,7.3,10.3,11.3,14.3,16.1/rA:38O1CCCCCCC3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s2;s5;s5;s6;s8;s1s9s12;s8;s11;s11;s3;s3;s4;s4;s5;s6;s7;s7;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9548684 0.3054544 0.2972338</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= 9870 NPrTT= 49230 LenC2= 9234 LenP2D= 30734.</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= 204 RedAO= T EigKep= 9.54D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 201 201 202 202 202 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">-658.703565489016</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.840401308322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136835819306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.942744213381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102342905059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.340927925779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.601816287602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.786609844373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.445681918593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.076830297581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290220453208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.085674136856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008843839275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.086935112561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001260975705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087079330270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144217709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087083080442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003750172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087131704201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048623759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087132080589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000376388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087131939221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000141368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087132339960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000400739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087132372121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087132373818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087132373919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087132373940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.087132373920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-659.087132374</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.555445716865e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.808738468652e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.355044035617e+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=223078231.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146266 IEndB=      146266 NGot=   402653184 MDV=   183882414</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882414 LenY=   183840357</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=  20910 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= 402652596 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=222942992.</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= 20910 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= 8.64D-15 1.00D-09 XBig12= 3.08D+02 1.32D+01.</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= 8.64D-15 1.00D-09 XBig12= 1.51D+02 3.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 2.71D-01 3.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 8.87D-05 7.45D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 5.76D-09 6.16D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 6.04D-13 9.83D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.64D-15 1.00D-09 XBig12= 4.27D-16 1.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 511 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 159.77 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">196.090 11.253 149.016 8.728 2.025 134.216</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">333.894 49.907 278.330 29.185 10.095 230.670</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">PT2785.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-12T10:26:59.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.73695 -9.97287 -9.93464 -9.92682 -9.91693 -9.91327 -9.91286 -9.90245 -9.90162 -9.90116 -9.90070 -9.89952 -9.89674 -9.89390 -9.88674 -9.88400 -0.92860 -0.79416 -0.75346 -0.71581 -0.71324 -0.65953 -0.65223 -0.63381 -0.62220 -0.61617 -0.55479 -0.53744 -0.53069 -0.50444 -0.47292 -0.44982 -0.43842 -0.42079 -0.41389 -0.40537 -0.39599 -0.39434 -0.37978 -0.37483 -0.37318 -0.36535 -0.36257 -0.35035 -0.34188 -0.33637 -0.33356 -0.32913 -0.32567 -0.31244 -0.30568 -0.29758 -0.29360 -0.28918 -0.28021 -0.27898 -0.26971 -0.22527 -0.21805 -0.18424</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.08392 -0.02040 0.02023 0.06440 0.07058 0.07669 0.08689 0.09477 0.10124 0.10669 0.11039 0.11732 0.12407 0.12505 0.12944 0.13472 0.13989 0.14226 0.14397 0.14933 0.15429 0.16089 0.16681 0.16739 0.17150 0.17985 0.18163 0.19246 0.19617 0.19813 0.20400 0.20856 0.21264 0.22148 0.23269 0.24064 0.25180 0.25596 0.26560 0.26984 0.28055 0.28304 0.28769 0.29134 0.30062 0.31155 0.32176 0.32497 0.33233 0.33908 0.34863 0.36588 0.36908 0.37499 0.38046 0.39744 0.39887 0.40533 0.41209 0.42473 0.43247 0.44015 0.44278 0.44720 0.47079 0.47360 0.48453 0.48672 0.49159 0.49630 0.50874 0.51827 0.52271 0.53137 0.55203 0.57474 0.57672 0.59321 0.60404 0.62605 0.63768 0.65129 0.67852 0.68811 0.72190 0.76853 0.77557 0.81755 0.82528 0.84786 0.87239 0.88694 0.89646 0.91259 0.93822 0.94356 0.96775 0.97109 0.98502 1.00718 1.02084 1.03369 1.04799 1.06084 1.08160 1.08632 1.10116 1.10473 1.11900 1.12404 1.12779 1.15768 1.18013 1.19218 1.19981 1.21767 1.24126 1.25507 1.29545 1.29895 1.31720 1.34069 1.34588 1.37273 1.39866 1.48260 1.56365 1.70849 22.37041 22.43822 22.54003 22.56273 22.60184 22.61318 22.63010 22.65018 22.66372 22.67278 22.68438 22.69715 22.71455 22.73284 22.74574 41.57142</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 H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.234532 0.406179 -0.627593 -0.562035 -0.202004 -0.112183 -0.529124 0.410242 -0.554665 -0.734698 0.479917 -0.539883 0.174486 -0.843178 -0.825773 -0.734930 0.230354 0.221284 0.223448 0.215863 0.214856 0.214157 0.235007 0.228586 0.234043 0.245223 0.233109 0.224871 0.217170 0.253751 0.242126 0.233276 0.237703 0.221652 0.233533 0.227449 0.216296 0.226014</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.234532 0.406179 -0.175955 -0.122724 0.012852 0.101974 -0.065531 0.410242 -0.075399 -0.059547 0.479917 -0.286131 0.174486 -0.130073 -0.143139 -0.292620</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.85938193e+00 1.06109901e+00 2.62577039e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.96090412e+02 1.12534621e+01 1.49016371e+02 8.72832673e+00 2.02481763e+00 1.34215607e+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">-12.1527 -7.0205 -0.0003 0.0003 0.0004 12.4288 36.5317 49.0402 54.9334</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>
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="-0.339827"
                        y3="0.323869"
                        z3="0.369289"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.733004"
                        y3="-0.181644"
                        z3="-0.689699"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.541732"
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                        z3="1.442018"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.366604"
                        y3="1.320399"
                        z3="-0.282326"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.086074"
                        y3="0.483472"
                        z3="-0.32618"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.999242"
                        y3="0.607451"
                        z3="1.224327"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.078167"
                        y3="-0.907362"
                        z3="0.92746"/>
                  <atom elementType="C"
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                        x3="-2.29206"
                        y3="0.587826"
                        z3="-1.287223"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.22879"
                        y3="2.081058"
                        z3="0.757572"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.349942"
                        y3="-0.193967"
                        z3="-0.84993"/>
                  <atom elementType="C"
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                        x3="-2.301976"
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                        z3="0.437465"/>
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                        id="a13"
                        x3="-3.018839"
                        y3="-0.593157"
                        z3="-0.64365"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.395625"
                        y3="-1.752635"
                        z3="1.983959"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.660322"
                        y3="0.417082"
                        z3="-0.376409"/>
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                        id="a16"
                        x3="3.33645"
                        y3="-1.250084"
                        z3="-1.707247"/>
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                        x3="0.418982"
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                        z3="1.235933"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.769796"
                        y3="2.06986"
                        z3="-0.84426"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.084519"
                        y3="1.523319"
                        z3="-0.726647"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.731306"
                        y3="1.321508"
                        z3="1.641652"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.188575"
                        y3="-0.3796"
                        z3="1.687847"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.705291"
                        y3="0.186989"
                        z3="-2.138767"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.045994"
                        y3="1.272017"
                        z3="-1.716311"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.857485"
                        y3="1.388135"
                        z3="1.345162"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.611686"
                        y3="2.662042"
                        z3="1.464425"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.903503"
                        y3="2.789201"
                        z3="0.24236"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.803519"
                        y3="-2.188532"
                        z3="0.832974"/>
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                        id="a31"
                        x3="-1.01799"
                        y3="-2.618036"
                        z3="2.266516"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.177464"
                        y3="-1.172611"
                        z3="2.899912"/>
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                        id="a33"
                        x3="0.576273"
                        y3="-2.136875"
                        z3="1.617608"/>
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                        id="a34"
                        x3="4.689624"
                        y3="1.504738"
                        z3="-0.585938"/>
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                        id="a35"
                        x3="4.786798"
                        y3="0.300246"
                        z3="0.717312"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.527668"
                        y3="-0.052044"
                        z3="-0.871067"/>
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                        id="a37"
                        x3="4.26901"
                        y3="-1.69597"
                        z3="-2.07315"/>
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                        id="a38"
                        x3="2.407824"
                        y3="-1.696274"
                        z3="-2.07768"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,10,7,4,12,9,3,11,8,5,6,13,2,1/CRV:1.3,7.3,10.3,11.3,14.3,16.1/rA:38O1CCCCCCC3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s2;s5;s5;s6;s8;s1s9s12;s8;s11;s11;s3;s3;s4;s4;s5;s6;s7;s7;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
