<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000018380</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.8907"
                        y3="0.1742"
                        z3="-0.8201"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-8.0546"
                        y3="-1.2329"
                        z3="0.1179"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.5483"
                        y3="0.7745"
                        z3="-0.8317"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.9585"
                        y3="-0.1075"
                        z3="-0.1120"/>
                  <atom elementType="C" id="a5" x3="5.3662" y3="0.0128" z3="0.4760"/>
                  <atom elementType="C" id="a6" x3="2.8489" y3="0.1655" z3="0.9084"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.4358"
                        y3="-0.2461"
                        z3="-0.5888"/>
                  <atom elementType="C" id="a8" x3="1.4424" y3="0.1178" z3="0.3015"/>
                  <atom elementType="C"
                        id="a9"
                        x3="7.8434"
                        y3="-0.0877"
                        z3="-0.0093"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.3384"
                        y3="0.3816"
                        z3="1.3328"/>
                  <atom elementType="C"
                        id="a11"
                        x3="8.9524"
                        y3="-0.3659"
                        z3="-1.0262"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.0553"
                        y3="0.3269"
                        z3="0.7592"/>
                  <atom elementType="C"
                        id="a13"
                        x3="10.3521"
                        y3="-0.1407"
                        z3="-0.4751"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.6461"
                        y3="1.4829"
                        z3="0.2491"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.7534"
                        y3="-0.8805"
                        z3="0.7386"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.9350"
                        y3="1.4317"
                        z3="-0.2815"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.0424"
                        y3="-0.9318"
                        z3="0.2081"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.6332"
                        y3="0.2242"
                        z3="-0.3019"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.7812"
                        y3="-0.7961"
                        z3="-0.2711"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.1978"
                        y3="-0.3028"
                        z3="-0.3741"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.8564"
                        y3="0.5978"
                        z3="-0.9462"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.8225"
                        y3="-1.1130"
                        z3="-0.5291"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.4822"
                        y3="-0.7022"
                        z3="1.2994"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.5010"
                        y3="1.0165"
                        z3="0.8969"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.0095"
                        y3="1.1526"
                        z3="1.3592"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.9190"
                        y3="-0.5691"
                        z3="1.7200"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.3164"
                        y3="-1.2589"
                        z3="-0.9919"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.3046"
                        y3="0.4527"
                        z3="-1.4237"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.2832"
                        y3="-0.8646"
                        z3="-0.1610"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.3719"
                        y3="0.8568"
                        z3="-0.5066"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.9596"
                        y3="0.9323"
                        z3="0.3778"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.9644"
                        y3="-0.7657"
                        z3="0.8447"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.4971"
                        y3="1.3631"
                        z3="1.7985"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.4182"
                        y3="-0.3457"
                        z3="2.1515"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.8705"
                        y3="-1.4010"
                        z3="-1.3784"/>
                  <atom elementType="H"
                        id="a36"
                        x3="8.8121"
                        y3="0.2793"
                        z3="-1.9016"/>
                  <atom elementType="H"
                        id="a37"
                        x3="10.4818"
                        y3="0.8970"
                        z3="-0.1517"/>
                  <atom elementType="H"
                        id="a38"
                        x3="11.1023"
                        y3="-0.3554"
                        z3="-1.2423"/>
                  <atom elementType="H"
                        id="a39"
                        x3="10.5432"
                        y3="-0.7942"
                        z3="0.3820"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.1113"
                        y3="2.4289"
                        z3="0.2578"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.3002"
                        y3="-1.7892"
                        z3="1.1261"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.3900"
                        y3="2.3353"
                        z3="-0.6778"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.5410"
                        y3="-1.8963"
                        z3="0.1860"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.5887"
                        y3="-0.9616"
                        z3="0.7963"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.6913"
                        y3="-1.7259"
                        z3="-0.8423"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.9880"
                        y3="-0.9363"
                        z3="0.0623"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a46" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
               </bondArray>
               <formula concise="C 17 H 26 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18009999999987</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/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13,18H,2-9,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,14,15,16,17,19,12,18,20,2,3,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;s15;s1s16s17;s1;s2s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;s19;s19;s2;/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-1425.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=000018380.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000018380</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 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="46">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 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">18 19 20 46 20 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 15 37 38 39 16 40 17 41 18 42 18 43 20 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.361 1.4268 1.3569 0.981 1.2218 1.5303 1.532 1.0972 1.097 1.5313 1.0967 1.0967 1.5326 1.097 1.0969 1.5304 1.0966 1.0966 1.5336 1.0974 1.0973 1.5302 1.0972 1.0971 1.5081 1.0979 1.098 1.521 1.0964 1.0965 1.3948 1.3948 1.0946 1.0943 1.0946 1.3948 1.0867 1.3948 1.0869 1.395 1.0865 1.3948 1.086 1.5036 1.0972 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">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 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">18 20 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 14 11 11 11 37 37 38 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 1 1 1 20 20 44 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">19 46 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 15 15 37 38 39 38 39 39 16 40 40 17 41 41 18 42 42 18 43 43 16 17 17 20 44 45 44 45 45 3 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">117.0731 111.9013 113.3488 109.0997 109.401 108.9336 109.0736 106.7732 111.2266 109.5447 109.4193 109.7536 109.6182 107.1895 113.2906 109.1492 109.0982 108.9713 109.3171 106.81 111.2005 109.6157 109.7609 109.5679 109.4122 107.1964 112.8919 109.1401 109.2459 109.4482 109.4588 106.4505 113.3367 109.1005 109.4036 109.0712 108.9668 106.7508 113.7814 109.5699 109.5817 109.1072 109.0706 105.3893 113.5306 109.3282 109.3207 108.9591 108.6561 106.8276 120.0304 119.969 120.0006 110.8812 110.3526 110.8522 108.1734 108.2967 108.1883 120.0069 120.6685 119.3245 119.9975 120.6479 119.3529 119.9903 119.6826 120.3272 120.0009 117.6902 122.2874 119.9877 120.0085 120.0038 109.788 111.5555 108.9964 106.346 108.6766 111.4089 123.989 110.1928 125.8182</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="115">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 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">19 19 18 18 18 46 46 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 33 33 34 34 9 9 9 35 35 35 36 36 36 10 10 15 15 10 10 14 14 12 12 40 40 12 12 41 41 14 14 42 42 15 15 43 43 1 1 44 44 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">18 18 19 19 19 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">16 17 20 44 45 3 19 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 15 14 15 14 15 37 38 39 37 38 39 37 38 39 16 40 16 40 17 41 17 41 18 42 18 42 18 43 18 43 1 17 1 17 1 16 1 16 2 3 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-150.0009 30.0302 150.6716 33.0445 -90.3957 -0.0241 -179.9677 -179.0501 59.4412 -57.7955 -57.4841 -178.9928 63.7705 58.986 -62.5226 -179.7594 176.945 55.3342 -61.038 55.2859 -66.3249 177.3029 -60.9087 177.4805 61.1083 178.4325 -60.2616 57.2247 -60.1809 61.1251 178.6113 57.2943 178.6003 -63.9135 179.558 57.6122 -58.4071 -58.7315 179.3227 63.3034 57.6632 -64.2825 179.6982 178.7457 -59.5196 56.9256 57.4118 179.1465 -64.4083 -59.8425 61.8922 178.3373 -179.4721 58.0964 -57.0791 -57.6999 179.8685 64.6931 58.6127 -63.8189 -178.9943 177.0436 -61.0686 55.551 55.2926 177.1803 -66.2001 -60.8924 60.9954 177.615 -89.9807 90.0015 32.7053 -147.3126 147.3454 -32.6724 -60.2461 179.9151 60.0764 177.661 57.8222 -62.0165 61.6171 -58.2217 -178.0603 179.9884 0.1106 0.0062 -179.8715 -179.9935 -0.4664 -0.0113 179.5158 0.0032 -179.976 179.8826 -0.0966 0.007 178.3608 -179.5262 -1.1724 -179.9764 -0.0075 0.0026 179.9716 179.9713 0.0023 1.6957 -178.2733 178.603 -1.3394 -60.5713 119.4863 59.4738 -120.4686</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">254</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 14878 NPrTT= 74418 LenC2= 10493 LenP2D= 32625.</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= 252 RedAO= T EigKep= 6.43D-04 NBF= 252</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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 16 out of a maximum of 254</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="132">0.00051 0.00074 0.00322 0.00329 0.00343 0.00354 0.00363 0.00366 0.00383 0.00387 0.00523 0.01551 0.01804 0.02143 0.02154 0.02157 0.02160 0.02161 0.02173 0.02214 0.02227 0.02357 0.03446 0.03448 0.03451 0.03456 0.03465 0.03502 0.03532 0.04049 0.04131 0.04772 0.04796 0.04798 0.04805 0.04808 0.04814 0.04867 0.05443 0.05536 0.05605 0.06619 0.07752 0.08402 0.08429 0.08444 0.08456 0.08458 0.08468 0.08477 0.09330 0.11159 0.12263 0.12278 0.12284 0.12292 0.12297 0.12298 0.12315 0.12884 0.13863 0.15089 0.15554 0.15999 0.16002 0.16006 0.16028 0.16046 0.16252 0.20820 0.21696 0.21905 0.21906 0.21909 0.21912 0.21938 0.22120 0.22177 0.22537 0.22673 0.23159 0.24335 0.24886 0.25078 0.26206 0.29071 0.29237 0.29272 0.29329 0.29391 0.29440 0.29504 0.29905 0.30606 0.31924 0.32157 0.33879 0.33898 0.33969 0.33980 0.33998 0.34003 0.34006 0.34016 0.34017 0.34025 0.34033 0.34053 0.34059 0.34064 0.34067 0.34079 0.34237 0.34264 0.34285 0.34311 0.34821 0.35151 0.35188 0.35254 0.35970 0.39620 0.42189 0.42841 0.44382 0.46077 0.46567 0.46955 0.49411 0.51192 0.57564 0.92931</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.47599770D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00172036 0.00000170 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000089 0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="244">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 R40 R41 R42 R43 R44 R45 R46 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 A76 A77 A78 A79 A80 A81 A82 A83 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 D115</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="244">2.66887 2.73881 2.65881 1.88040 2.34498 2.92057 2.92024 2.09783 2.09786 2.92045 2.09815 2.09816 2.91886 2.09863 2.09841 2.92045 2.09827 2.09815 2.93675 2.09529 2.09575 2.92127 2.09827 2.09827 2.87495 2.09549 2.09347 2.91791 2.09639 2.09632 2.68847 2.67276 2.09102 2.08945 2.09104 2.65737 2.07312 2.67496 2.07308 2.67544 2.06777 2.67360 2.06833 2.87553 2.09724 2.09763 2.03761 1.91007 1.97799 1.90727 1.90680 1.90677 1.90736 1.85352 1.97795 1.90704 1.90722 1.90676 1.90702 1.85374 1.97573 1.90774 1.90735 1.90781 1.90783 1.85339 1.97921 1.90700 1.90664 1.90645 1.90682 1.85352 1.97020 1.91551 1.91319 1.90312 1.90406 1.85409 1.97795 1.90827 1.90831 1.90608 1.90557 1.85353 1.97186 1.89171 1.89682 1.92035 1.91898 1.86052 1.97304 1.90466 1.90483 1.91180 1.91178 1.85392 2.10740 2.12104 2.05439 1.93697 1.94690 1.93723 1.88119 1.87759 1.88115 2.12093 2.08393 2.07831 2.12626 2.08198 2.07495 2.08776 2.12503 2.07038 2.07880 2.08238 2.12200 2.00636 2.17859 2.09823 1.88731 1.95301 1.95246 1.89426 1.89363 1.88166 2.15180 1.88390 2.24748 -3.14128 -0.00347 -3.13521 1.06264 -1.05099 0.00091 -3.13940 -3.13521 1.01733 -1.00410 -1.00436 -3.13500 1.12676 1.01671 -1.11393 -3.13536 -3.13221 1.01999 -1.00148 1.01984 -1.11115 -3.13262 -1.00126 -3.13225 1.12947 -3.13607 -1.00500 1.01583 -1.00527 1.12580 -3.13656 1.01589 -3.13623 -1.11540 -3.13128 1.02510 -1.00494 -1.00034 -3.12714 1.12600 1.02144 -1.10536 -3.13541 -3.13927 -1.00861 1.01387 1.01254 -3.13998 -1.11750 -1.00809 1.12258 -3.13812 3.13755 1.00465 -1.01085 -1.01187 3.13841 1.12292 1.00607 -1.12684 3.14086 -3.14047 -1.00843 1.01057 1.01082 -3.14032 -1.12132 -1.00891 1.12313 -3.14106 -1.35153 1.76073 0.76524 -2.40569 2.80931 -0.36162 -1.04387 3.14129 1.04316 3.11128 1.01325 -1.08488 1.08438 -1.01364 -3.11178 3.11092 -0.03763 -0.00242 3.13221 -3.10982 0.03456 0.00329 -3.13551 -0.00050 3.13667 -3.13516 0.00201 -0.00122 -3.13815 3.13760 0.00067 3.14067 0.00267 0.00336 -3.13464 -3.13945 -0.00183 -0.00263 3.13500 -3.12981 0.01316 -1.00778 2.13519 1.03239 -2.10783</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">0.000047 0.000006 0.007944 0.001721</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.566922e-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="46">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 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">18 19 20 46 20 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 15 37 38 39 16 40 17 41 18 42 18 43 20 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4123 1.4493 1.407 0.9951 1.2409 1.5455 1.5453 1.1101 1.1101 1.5454 1.1103 1.1103 1.5446 1.1105 1.1104 1.5454 1.1104 1.1103 1.5541 1.1088 1.109 1.5459 1.1104 1.1104 1.5214 1.1089 1.1078 1.5441 1.1094 1.1093 1.4227 1.4144 1.1065 1.1057 1.1065 1.4062 1.097 1.4155 1.097 1.4158 1.0942 1.4148 1.0945 1.5217 1.1098 1.11</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">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 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">18 20 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 14 11 11 11 37 37 38 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 1 1 1 20 20 44 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">19 46 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 15 15 37 38 39 38 39 39 16 40 40 17 41 41 18 42 42 18 43 43 16 17 17 20 44 45 44 45 45 3 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">116.7464 109.4387 113.3305 109.2787 109.2514 109.25 109.2837 106.1988 113.328 109.2655 109.2758 109.2492 109.2644 106.2112 113.2011 109.3052 109.2831 109.3093 109.3107 106.1912 113.4004 109.2629 109.2425 109.2314 109.2525 106.1991 112.8843 109.7505 109.618 109.0407 109.0945 106.2318 113.3284 109.3358 109.3378 109.2104 109.1811 106.1995 112.9791 108.387 108.6798 110.0282 109.9492 106.6001 113.0466 109.129 109.1388 109.5379 109.537 106.2216 120.7451 121.5266 117.708 110.9802 111.549 110.9949 107.7845 107.5779 107.7817 121.5202 119.4003 119.0783 121.8255 119.2886 118.8857 119.6198 121.7555 118.6242 119.1065 119.3113 121.5816 114.9561 124.8239 120.2196 108.1347 111.8994 111.8677 108.533 108.4968 107.811 123.2889 107.9397 128.7713</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">19 19 18 18 18 46 46 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 33 33 34 34 9 9 9 35 35 35 36 36 36 10 10 15 15 10 10 14 14 12 12 40 40 12 12 41 41 14 14 42 42 15 15 43 43 1 1 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">18 18 19 19 19 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">16 17 20 44 45 3 19 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 15 14 15 14 15 37 38 39 37 38 39 37 38 39 16 40 16 40 17 41 17 41 18 42 18 42 18 43 18 43 1 17 1 17 1 16 1 16 2 3 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-179.9821 -0.199 -179.6342 60.8848 -60.217 0.052 -179.8745 -179.6344 58.2889 -57.5306 -57.5453 -179.6221 64.5584 58.2532 -63.8236 -179.6431 -179.4627 58.4411 -57.3808 58.4323 -63.664 -179.4858 -57.3682 -179.4644 64.7137 -179.6838 -57.5825 58.2026 -57.598 64.5033 -179.7116 58.2061 -179.6926 -63.9075 -179.4094 58.734 -57.579 -57.3154 -179.1721 64.5149 58.5241 -63.3325 -179.6455 -179.8671 -57.7888 58.0907 58.014 -179.9077 -64.0281 -57.7591 64.3192 -179.8012 179.7682 57.5619 -57.9173 -57.9761 179.8176 64.3384 57.6433 -64.563 179.9579 -179.9359 -57.7789 57.9013 57.9159 -179.9271 -64.2469 -57.8064 64.3505 -179.9692 -77.4369 100.8822 43.8452 -137.8357 160.9618 -20.7191 -59.8092 179.9829 59.7686 178.263 58.0551 -62.1592 62.1304 -58.0775 -178.2918 178.2427 -2.1558 -0.1389 179.4626 -178.1795 1.9802 0.1888 -179.6516 -0.0288 179.7178 -179.6315 0.1151 -0.0698 -179.8028 179.7713 0.0382 179.947 0.153 0.1924 -179.6015 -179.8772 -0.1047 -0.1504 179.622 -179.3249 0.754 -57.7417 122.3372 59.1515</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.8907"
                                 y3="0.1742"
                                 z3="-0.8201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-8.0546"
                                 y3="-1.2329"
                                 z3="0.1179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.5483"
                                 y3="0.7745"
                                 z3="-0.8317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.9585"
                                 y3="-0.1075"
                                 z3="-0.1120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="5.3662" y3="0.0128" z3="0.4760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="2.8489" y3="0.1655" z3="0.9084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.4358"
                                 y3="-0.2461"
                                 z3="-0.5888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.4424" y3="0.1178" z3="0.3015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.8434"
                                 y3="-0.0877"
                                 z3="-0.0093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.3384"
                                 y3="0.3816"
                                 z3="1.3328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="8.9524"
                                 y3="-0.3659"
                                 z3="-1.0262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.0553"
                                 y3="0.3269"
                                 z3="0.7592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="10.3521"
                                 y3="-0.1407"
                                 z3="-0.4751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.6461"
                                 y3="1.4829"
                                 z3="0.2491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.7534"
                                 y3="-0.8805"
                                 z3="0.7386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.9350"
                                 y3="1.4317"
                                 z3="-0.2815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.0424"
                                 y3="-0.9318"
                                 z3="0.2081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.6332"
                                 y3="0.2242"
                                 z3="-0.3019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.7812"
                                 y3="-0.7961"
                                 z3="-0.2711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.1978"
                                 y3="-0.3028"
                                 z3="-0.3741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.8564"
                                 y3="0.5978"
                                 z3="-0.9462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.8225"
                                 y3="-1.1130"
                                 z3="-0.5291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.4822"
                                 y3="-0.7022"
                                 z3="1.2994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.5010"
                                 y3="1.0165"
                                 z3="0.8969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.0095"
                                 y3="1.1526"
                                 z3="1.3592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.9190"
                                 y3="-0.5691"
                                 z3="1.7200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.3164"
                                 y3="-1.2589"
                                 z3="-0.9919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.3046"
                                 y3="0.4527"
                                 z3="-1.4237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.2832"
                                 y3="-0.8646"
                                 z3="-0.1610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.3719"
                                 y3="0.8568"
                                 z3="-0.5066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.9596"
                                 y3="0.9323"
                                 z3="0.3778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.9644"
                                 y3="-0.7657"
                                 z3="0.8447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.4971"
                                 y3="1.3631"
                                 z3="1.7985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.4182"
                                 y3="-0.3457"
                                 z3="2.1515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.8705"
                                 y3="-1.4010"
                                 z3="-1.3784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.8121"
                                 y3="0.2793"
                                 z3="-1.9016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="10.4818"
                                 y3="0.8970"
                                 z3="-0.1517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="11.1023"
                                 y3="-0.3554"
                                 z3="-1.2423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="10.5432"
                                 y3="-0.7942"
                                 z3="0.3820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.1113"
                                 y3="2.4289"
                                 z3="0.2578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.3002"
                                 y3="-1.7892"
                                 z3="1.1261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.3900"
                                 y3="2.3353"
                                 z3="-0.6778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.5410"
                                 y3="-1.8963"
                                 z3="0.1860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.5887"
                                 y3="-0.9616"
                                 z3="0.7963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.6913"
                                 y3="-1.7259"
                                 z3="-0.8423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.9880"
                                 y3="-0.9363"
                                 z3="0.0623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a46" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 26 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18009999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13,18H,2-9,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,14,15,16,17,19,12,18,20,2,3,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;s15;s1s16s17;s1;s2s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 3.587483 0.000000 2.724579 2.277660 0.000000 8.881954 12.067889 11.562973 0.000000 10.339725 13.483244 13.002868 1.530306 0.000000 7.930271 11.021194 10.559384 1.531978 2.558727 0.000000 11.336655 14.541145 14.023398 2.526571 1.531298 3.908564 0.000000 6.431899 9.594327 9.085598 2.559785 3.929082 1.532594 5.085184 0.000000 12.762574 15.939701 15.437751 3.886308 2.526289 5.084419 1.530441 6.411835 0.000000 5.658753 8.632789 8.187763 3.928332 5.113599 2.555274 6.423772 1.533619 7.638488 0.000000 13.855165 17.067475 16.541204 5.083460 3.906514 6.424778 2.557136 7.641783 1.530151 8.962401 0.000000 4.150638 7.199614 6.700027 5.107434 6.435412 3.910382 7.632956 2.547885 8.941440 1.508114 10.189293 0.000000 15.249955 18.448608 17.927328 6.403988 5.078125 7.635826 3.919368 8.947217 2.552127 10.188989 1.521048 11.483506 0.000000 3.658321 6.961441 6.042013 5.837063 7.168335 4.730248 8.307143 3.377140 9.622067 2.515056 10.833866 1.394841 12.129194 0.000000 3.658495 6.341496 6.227819 5.826393 7.180226 4.722723 8.320304 3.376507 9.658491 2.514279 10.862481 1.394841 12.188663 2.415944 0.000000 2.386663 5.785319 4.692246 7.065282 8.455590 6.039257 9.524775 4.607369 10.888369 3.797871 12.045589 2.415970 13.381216 1.394783 2.789812 0.000000 2.386764 5.022046 4.929075 7.056524 8.465731 6.033399 9.536326 4.606931 10.920641 3.797338 12.071411 2.415906 13.435224 2.789643 1.394842 2.416066 0.000000 1.361006 4.674201 3.988925 7.601315 9.035431 6.594383 10.084059 5.112448 11.484565 4.297747 12.620228 2.789632 13.991132 2.415884 2.415916 1.394975 1.394805 0.000000 1.426840 2.347437 2.429753 9.765308 11.201652 8.763248 12.233500 7.303662 13.645516 6.434981 14.759208 4.965559 16.147896 4.750105 4.153287 3.614423 2.783716 2.378206 0.000000 2.397740 1.356929 1.221811 11.161087 12.596681 10.139048 13.635408 8.676773 15.047161 7.757333 16.163483 6.277834 17.550939 5.865021 5.586889 4.603100 4.242870 3.604069 1.503566 0.000000 8.758259 12.097756 11.406643 1.097161 2.155081 2.154410 2.737372 2.759448 4.152573 4.197250 5.186939 5.206397 6.554497 5.699969 6.041008 6.874615 7.159995 7.526540 9.761253 11.105571 0.000000 8.812572 11.895314 11.530365 1.097041 2.158856 2.156123 2.753982 2.805288 4.181993 4.223678 5.207796 5.246519 6.601815 6.103268 5.722917 7.224999 6.906747 7.578073 9.612390 11.051129 1.761238 0.000000 10.623437 13.598623 13.285938 2.160412 1.096662 2.800009 2.163950 4.241248 2.768677 5.256845 4.190919 6.640013 5.213450 7.529306 7.259490 8.826213 8.597235 9.301231 11.372751 12.796192 3.062016 2.503352 0.000000 10.566219 13.763028 13.165518 2.158833 1.096696 2.785313 2.162248 4.199333 2.743591 5.219727 4.185870 6.593905 5.172491 7.191538 7.499999 8.528019 8.789767 9.246538 11.486417 12.830258 2.505401 3.063594 1.765301 0.000000 8.253470 11.386209 10.789353 2.157054 2.762828 1.096987 4.182176 2.155306 5.174720 2.780272 6.581340 4.190988 7.677959 4.797503 5.215732 6.173077 6.503480 6.909895 9.150504 10.455214 2.517918 3.059345 3.091618 2.537679 0.000000 8.245970 11.109782 10.857293 2.156353 2.806231 1.096926 4.219333 2.159704 5.241368 2.777274 6.632105 4.185811 7.762278 5.216741 4.784500 6.502193 6.160818 6.902806 8.928017 10.334690 3.057613 2.484067 2.600887 3.139800 1.761425 0.000000 11.299663 14.413812 14.013932 2.767605 2.162136 4.202810 1.096590 5.227242 2.160773 6.620571 2.783365 7.741000 4.219518 8.512283 8.261930 9.660869 9.441087 10.083165 12.127888 13.562058 3.082373 2.540671 2.501172 3.067554 4.720020 4.401426 0.000000 11.215018 14.539752 13.869277 2.745645 2.164016 4.178880 1.096628 5.170054 2.158811 6.572586 2.799814 7.677826 4.199312 8.189823 8.448925 9.361264 9.588849 10.003525 12.204694 13.564190 2.498548 3.067987 3.070083 2.519688 4.369448 4.731724 1.765266 0.000000 6.295281 9.349221 9.007324 2.780797 4.224510 2.157809 5.207191 1.097434 6.607784 2.162660 7.733945 2.781191 9.103166 3.776207 3.167092 4.804240 4.341839 5.037492 7.065590 8.502258 3.062109 2.577837 4.448679 4.737882 3.059447 2.510244 5.116539 5.342672 0.000000 6.307486 9.675523 8.926502 2.788563 4.199080 2.159085 5.183264 1.097323 6.558940 2.162713 7.696035 2.788251 9.035485 3.173548 3.786322 4.350927 4.816215 5.049070 7.345364 8.648814 2.536350 3.144210 4.752545 4.364033 2.500088 3.063406 5.399980 5.033478 1.757989 0.000000 12.928259 16.162000 15.555795 4.162918 2.753334 5.195072 2.155205 6.568343 1.097155 7.700518 2.154574 9.043251 2.757322 9.622328 9.887304 10.925950 11.160093 11.634277 13.864271 15.226214 4.324479 4.703330 3.107804 2.514213 5.051254 5.428015 3.062277 2.492879 6.934946 6.647229 0.000000 12.996483 16.042284 15.678852 4.170820 2.737270 5.199955 2.159056 6.603947 1.097106 7.727251 2.153195 9.086037 2.798858 9.888005 9.719057 11.175590 11.026445 11.696107 13.790847 15.218149 4.684242 4.377588 2.524302 3.040938 5.338129 5.124535 2.516396 3.063507 6.757192 6.922397 1.761029 0.000000 6.107286 9.093690 8.484861 4.218289 5.223069 2.785227 6.599764 2.164572 7.703317 1.097909 9.080775 2.136305 10.225052 2.647319 3.349907 4.013778 4.508215 4.771598 6.954311 8.167429 4.404992 4.754690 5.419021 5.096276 2.559189 3.099219 6.966022 6.703615 3.069241 2.516963 7.608737 7.823177 0.000000 6.106154 8.758481 8.580178 4.208788 5.236270 2.777575 6.612917 2.164790 7.737520 1.098000 9.106632 2.135905 10.277326 3.350259 2.645401 4.508058 4.011991 4.770514 6.671163 8.023961 4.723045 4.400412 5.147549 5.409664 3.096365 2.547568 6.745640 6.933196 2.522923 3.069372 7.851879 7.670024 1.746663 0.000000 13.862308 16.991945 16.571321 5.234946 4.209246 6.628955 2.808029 7.765661 2.157342 9.128253 1.096442 10.299344 2.144632 11.025630 10.845269 12.190045 12.027232 12.654748 14.705928 16.137067 5.415090 5.127042 4.374873 4.730204 6.954613 6.761101 2.587084 3.165770 7.703045 7.879511 3.059128 2.483304 9.372661 9.220370 0.000000 13.745814 17.054345 16.402823 5.187458 4.195025 6.593088 2.765193 7.693647 2.157283 9.070579 1.096491 10.219966 2.140771 10.744678 10.951967 11.914156 12.101519 12.547811 14.723431 16.093135 5.056995 5.358952 4.722073 4.397550 6.713094 6.968816 3.069549 2.558518 7.811692 7.591845 2.519688 3.058232 9.165402 9.342152 1.760840 0.000000 15.403992 18.660313 18.043334 6.600306 5.229262 7.740805 4.227038 9.084233 2.819764 10.264402 2.167656 11.587037 1.094637 12.148657 12.395655 13.428078 13.652031 14.131824 16.351331 17.721660 6.679572 6.966262 5.446020 5.091386 7.627806 7.927714 4.764913 4.389121 9.365765 9.116899 2.577423 3.177214 10.184045 10.398321 3.062986 2.496318 0.000000 16.007335 19.225165 18.689306 7.236913 5.999247 8.544908 4.713304 9.793922 3.494622 11.092153 2.160759 12.340129 1.094300 12.966315 13.018015 14.183182 14.230546 14.776848 16.917152 18.320759 7.314324 7.353781 6.177866 6.150841 8.633382 8.705589 4.876869 4.868661 9.891573 9.833177 3.762906 3.790822 11.165571 11.210172 2.468346 2.466280 1.772832 0.000000 15.510903 18.604848 18.199897 6.638815 5.240364 7.771768 4.256008 9.146736 2.818010 10.316224 2.167282 11.658660 1.094624 12.400882 12.302072 13.676869 13.587410 14.229377 16.337459 17.763903 6.958094 6.789665 5.144299 5.382150 7.842295 7.743987 4.468712 4.772949 9.276174 9.360991 3.107380 2.620136 10.372297 10.288241 2.503026 3.060055 1.774475 1.772989 0.000000 4.530939 7.850972 6.734910 5.680929 6.916875 4.607542 8.051775 3.444485 9.305443 2.729229 10.523194 2.161699 11.770706 1.086739 3.405230 2.147355 3.876328 3.396166 5.699853 6.701266 5.429603 6.124267 7.373124 6.791600 4.452305 5.231573 8.386438 7.856741 4.093430 3.036789 9.194316 9.639411 2.469137 3.691053 10.815804 10.380639 11.701042 12.616444 12.092608 0.000000 4.531481 6.851851 7.031664 5.658174 6.936189 4.591653 8.072654 3.440708 9.369613 2.727656 10.572322 2.161590 11.876763 3.405204 1.086868 3.876610 2.147817 3.396447 4.797684 6.264317 6.048365 5.425771 6.871139 7.360761 5.223221 4.432044 7.923367 8.328300 3.030754 4.099652 9.680414 9.325211 3.690448 2.467395 10.481715 10.756592 12.151706 12.707758 11.908393 4.310684 0.000000 2.634901 5.926524 4.444237 7.764525 9.132157 6.793227 10.159621 5.406332 11.511173 4.664807 12.639332 3.398450 13.964848 2.151027 3.876341 1.086541 3.402879 2.158052 3.960923 4.642321 7.456625 7.995814 9.583927 9.125174 6.819219 7.347684 10.355247 9.903828 5.687288 4.989084 11.484604 11.868303 4.710285 5.449320 12.836302 12.434471 13.956086 14.750772 14.319602 2.465072 4.963146 0.000000 2.668501 4.562600 4.922128 7.715641 9.114109 6.753051 10.141993 5.376264 11.528822 4.642599 12.645023 3.383767 14.019180 3.874741 2.129021 3.414876 1.085979 2.177858 2.537297 4.028044 7.888215 7.439493 9.169715 9.526151 7.319921 6.770983 9.947968 10.249135 4.945475 5.674138 11.844896 11.579567 5.434160 4.684316 12.519505 12.715754 14.302290 14.793264 14.128614 4.961447 2.432374 4.321503 0.000000 2.095231 2.571866 3.082930 9.628267 11.002812 8.513285 12.125141 7.130659 13.484584 6.101027 14.666968 4.713101 16.012478 4.671092 3.836591 3.732514 2.613525 2.536956 1.097173 2.095962 9.730259 9.505277 11.085361 11.265187 8.872189 8.566693 12.042319 12.181101 6.938937 7.311230 13.686432 13.554602 6.591327 6.188598 14.628426 14.703793 16.205372 16.825958 16.138087 5.642037 4.380060 4.228097 2.332210 0.000000 2.061997 2.598119 3.114572 9.811789 11.270728 8.920614 12.219682 7.456352 13.658905 6.747585 14.707868 5.317075 16.125706 5.277423 4.326777 4.228726 2.958142 2.886295 1.094934 2.124610 9.826950 9.538665 11.422869 11.653890 9.425300 9.057640 12.017709 12.205980 7.060429 7.528069 13.960721 13.792973 7.403515 6.942174 14.575287 14.679631 16.398954 16.854177 16.307237 6.280843 4.812522 4.670802 2.389608 1.810992 0.000000 4.335863 0.980968 2.408072 12.974173 14.391490 11.918140 15.452958 10.486257 16.852931 9.504355 17.982440 8.062820 19.363916 7.732459 7.266356 6.508796 5.947389 5.491201 3.227132 1.948482 12.974943 12.825361 14.524872 14.643808 12.246855 12.027446 15.344056 15.427285 10.273877 10.529311 17.053221 16.971303 9.913060 9.653505 17.922544 17.949322 19.557093 20.140993 19.534333 8.567683 7.807777 6.526003 5.532333 3.477734 3.508561 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7665893 0.0556909 0.0554936</array>
                  </module>
               </module>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21389.7373 -539.5433 -507.4212 923.0502 -449.9400 -36.7706 -3.3149 47.6438 -4.5698 -4110.1633 -4090.2151 -175.4334 136.5087 32.0593 12.4497</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="-5.002366"
                                 y3="0.375669"
                                 z3="-0.483718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-8.008574"
                                 y3="-1.634577"
                                 z3="-0.778686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.544288"
                                 y3="0.496172"
                                 z3="-1.603524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.938443"
                                 y3="0.010776"
                                 z3="-0.076255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.392642"
                                 y3="0.052659"
                                 z3="0.445397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.885035"
                                 y3="0.256228"
                                 z3="1.027424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.446404"
                                 y3="-0.183915"
                                 z3="-0.660036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.432415"
                                 y3="0.200652"
                                 z3="0.505333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.900909"
                                 y3="-0.150083"
                                 z3="-0.138838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.379822"
                                 y3="0.462881"
                                 z3="1.618166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="8.953677"
                                 y3="-0.383659"
                                 z3="-1.246463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.051594"
                                 y3="0.414191"
                                 z3="1.105128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="10.404286"
                                 y3="-0.350101"
                                 z3="-0.718425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.602287"
                                 y3="1.50803"
                                 z3="0.381064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.867776"
                                 y3="-0.724809"
                                 z3="1.297347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.910895"
                                 y3="1.465791"
                                 z3="-0.131973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.187516"
                                 y3="-0.791676"
                                 z3="0.789863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.705406"
                                 y3="0.311782"
                                 z3="0.071639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.849476"
                                 y3="-0.785503"
                                 z3="-0.29771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.18421"
                                 y3="-0.511435"
                                 z3="-0.975089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.814043"
                                 y3="0.770225"
                                 z3="-0.876338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.748426"
                                 y3="-0.974142"
                                 z3="-0.551899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.518655"
                                 y3="-0.711648"
                                 z3="1.240824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.581142"
                                 y3="1.03518"
                                 z3="0.926943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.068905"
                                 y3="1.245708"
                                 z3="1.496928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.014974"
                                 y3="-0.497447"
                                 z3="1.832502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.254502"
                                 y3="-1.163991"
                                 z3="-1.145334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.323663"
                                 y3="0.583618"
                                 z3="-1.452864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.236244"
                                 y3="-0.790244"
                                 z3="0.048125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.298705"
                                 y3="0.947306"
                                 z3="-0.30372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.094192"
                                 y3="0.828785"
                                 z3="0.348354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.026202"
                                 y3="-0.919662"
                                 z3="0.651696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.587854"
                                 y3="1.454003"
                                 z3="2.069852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.51897"
                                 y3="-0.286713"
                                 z3="2.421907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.758539"
                                 y3="-1.361279"
                                 z3="-1.733147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.828238"
                                 y3="0.385869"
                                 z3="-2.035571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="10.634655"
                                 y3="0.627894"
                                 z3="-0.254919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="11.135883"
                                 y3="-0.519952"
                                 z3="-1.529883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="10.564659"
                                 y3="-1.130096"
                                 z3="0.049885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.996605"
                                 y3="2.409027"
                                 z3="0.223367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.471194"
                                 y3="-1.580967"
                                 z3="1.856971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.339872"
                                 y3="2.306581"
                                 z3="-0.685472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.784167"
                                 y3="-1.692284"
                                 z3="0.965575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.035294"
                                 y3="-0.994554"
                                 z3="0.77628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.406039"
                                 y3="-1.697388"
                                 z3="-0.749341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.889023"
                                 y3="-1.479604"
                                 z3="-1.215663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a46" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 26 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18009999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13,18H,2-9,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,14,15,16,17,19,12,18,20,2,3,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;s15;s1s16s17;s1;s2s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 3.628414 0.000000 2.780261 2.331526 0.000000 8.957524 12.080224 11.594019 0.000000 10.441445 13.562365 13.105683 1.545500 0.000000 8.031744 11.203030 10.758728 1.545323 2.582303 0.000000 11.463794 14.528073 14.038952 2.582358 1.545434 3.965426 0.000000 6.512700 9.703043 9.225823 2.579627 3.963444 1.544594 5.161983 0.000000 12.918586 15.991397 15.527944 3.966223 2.583377 5.165680 1.545437 6.509945 0.000000 5.778708 8.972704 8.554058 3.967272 5.164497 2.582203 6.512448 1.554063 7.747873 0.000000 13.997482 17.014746 16.525267 5.165031 3.966578 6.512177 2.582675 7.744650 1.545870 9.079302 0.000000 4.258464 7.493049 7.035523 5.143819 6.487998 3.940563 7.726158 2.564304 9.056112 1.521357 10.308831 0.000000 15.425523 18.457706 17.990299 6.507668 5.160744 7.743046 3.961799 9.071680 2.577368 10.325235 1.544090 11.625260 0.000000 3.686547 7.229213 6.345851 5.757655 7.145017 4.703280 8.290235 3.306674 9.660764 2.559592 10.846922 1.422678 12.199152 0.000000 3.769469 6.545762 6.490657 6.011659 7.351458 4.860504 8.558593 3.517815 9.890406 2.562269 11.121655 1.414363 12.442156 2.428091 0.000000 2.384605 6.001404 4.957212 7.002400 8.442691 6.033245 9.516272 4.568488 10.931889 3.859745 12.059463 2.468457 13.451224 1.406217 2.815986 0.000000 2.505671 5.139400 5.135009 7.223114 8.628480 6.166880 9.761353 4.733860 11.145730 3.871162 12.317536 2.472988 13.682361 2.822891 1.415530 2.454070 0.000000 1.412305 4.798815 4.192515 7.651203 9.109408 6.659619 10.190207 5.157291 11.617408 4.370774 12.746507 2.849791 14.147286 2.439234 2.440034 1.415783 1.414806 0.000000 1.449315 2.369382 2.494039 9.822752 11.297784 8.895665 12.315919 7.392111 13.765975 6.635750 14.838967 5.140709 16.265034 4.874386 4.289735 3.705543 2.875566 2.436696 0.000000 2.406002 1.406982 1.240910 11.171124 12.669380 10.295099 13.638188 8.771827 15.112601 8.055361 16.140675 6.541641 17.591108 6.088945 5.785669 4.783460 4.378031 3.724970 1.521667 0.000000 8.833962 12.065110 11.384884 1.110122 2.180335 2.179807 2.808291 2.811686 4.253628 4.255688 5.280557 5.265680 6.686656 5.609103 6.264431 6.801668 7.364617 7.592822 9.805034 11.073119 0.000000 8.854547 11.777719 11.436482 1.110138 2.179992 2.180256 2.813403 2.803888 4.253564 4.256960 5.284480 5.264352 6.687124 5.971744 5.918074 7.104658 7.066889 7.589599 9.603120 10.950604 1.775495 0.000000 10.716724 13.708251 13.423472 2.180289 1.110292 2.813944 2.180020 4.250952 2.809618 5.284838 4.253652 6.667390 5.276245 7.508260 7.386659 8.813803 8.718210 9.354021 11.472006 12.896245 3.095807 2.533075 0.000000 10.697456 13.954109 13.377993 2.180429 1.110300 2.808177 2.180223 4.252779 2.814614 5.278167 4.255678 6.664125 5.280999 7.219641 7.662972 8.568630 8.957989 9.353867 11.639316 12.998614 2.538634 3.095673 1.775904 0.000000 8.356156 11.669833 11.082169 2.180839 2.815819 1.110546 4.254858 2.180253 5.288877 2.803335 6.694145 4.221781 7.827018 4.809781 5.319171 6.201594 6.617679 6.985339 9.321162 10.692277 2.532530 3.096316 3.146125 2.584674 0.000000 8.390766 11.385517 11.148613 2.180468 2.807130 1.110433 4.252736 2.180186 5.280076 2.812863 6.690379 4.230500 7.818623 5.239056 4.917248 6.544417 6.296392 6.994212 9.121362 10.578569 3.095694 2.539795 2.581547 3.123172 1.775980 0.000000 11.380922 14.275547 13.905851 2.808405 2.180245 4.253377 1.110355 5.276313 2.179839 6.692945 2.811528 7.806041 4.250338 8.437934 8.492996 9.588909 9.645482 10.141929 12.139523 13.455624 3.125603 2.582368 2.537683 3.095819 4.789178 4.450431 0.000000 11.369319 14.518537 13.869044 2.812912 2.179934 4.252432 1.110293 5.282566 2.180066 6.691416 2.809841 7.808101 4.250026 8.187704 8.739297 9.370168 9.868322 10.147917 12.304234 13.560606 2.581743 3.141687 3.095433 2.533520 4.442193 4.786413 1.775808 0.000000 6.368867 9.320042 9.026658 2.821166 4.259572 2.184637 5.292910 1.108781 6.697948 2.183760 7.835818 2.793228 9.210554 3.667447 3.346607 4.724499 4.485514 5.063094 7.094156 8.486975 3.151942 2.589383 4.446093 4.794020 3.098834 2.536457 5.171745 5.479260 0.000000 6.329507 9.670427 8.949387 2.810168 4.256981 2.183111 5.282559 1.109025 6.694815 2.184641 7.826803 2.791589 9.206891 3.033001 3.922497 4.244886 4.934183 5.058252 7.355212 8.633569 2.585764 3.123250 4.790169 4.456626 2.542633 3.097795 5.452139 5.167495 1.773915 0.000000 13.130784 16.329037 15.763328 4.256722 2.812501 5.284343 2.181196 6.693166 1.110359 7.826737 2.179949 9.186403 2.804340 9.720295 10.126946 11.033967 11.406041 11.814160 14.051662 15.394066 4.452300 4.790269 3.130947 2.587041 5.171707 5.455276 3.096242 2.537571 7.052860 6.827730 0.000000 13.141942 16.114315 15.796543 4.255044 2.814890 5.287295 2.181221 6.689884 1.110357 7.830238 2.179568 9.186465 2.803019 9.933515 9.916937 11.221614 11.215300 11.810316 13.908767 15.302605 4.788830 4.444207 2.584209 3.142529 5.475220 5.165750 2.535337 3.096395 6.817960 7.046815 1.775867 0.000000 6.239718 9.568285 8.974568 4.232626 5.261996 2.792554 6.667659 2.175291 7.805906 1.108883 9.184876 2.167877 10.362993 2.766160 3.372552 4.133935 4.575464 4.871305 7.215258 8.575523 4.422204 4.770606 5.448865 5.139512 2.554847 3.123364 7.021554 6.787238 3.089407 2.529010 7.726549 7.935646 0.000000 6.274277 9.207580 9.046166 4.245245 5.270146 2.799577 6.681573 2.178339 7.814672 1.107814 9.198404 2.166066 10.372328 3.447589 2.674531 4.621422 4.081248 4.871068 6.942780 8.421939 4.780486 4.443587 5.154840 5.441315 3.115457 2.573294 6.811106 7.033192 2.530389 3.091897 7.932714 7.739044 1.777296 0.000000 13.926255 16.796481 16.408811 5.278366 4.251416 6.688433 2.807796 7.818089 2.178152 9.206615 1.109360 10.365655 2.181885 10.956712 11.068313 12.113289 12.222858 12.704579 14.689660 15.983371 5.452107 5.162020 4.445602 4.786956 7.042848 6.815321 2.579660 3.128867 7.751382 7.938637 3.093604 2.533539 9.441860 9.290300 0.000000 13.917397 17.004123 16.378596 5.281071 4.250830 6.687332 2.808893 7.822320 2.178252 9.204969 1.109324 10.367057 2.181846 10.765464 11.258182 11.941405 12.399517 12.709762 14.826582 16.072593 5.160785 5.464009 4.784626 4.443166 6.810858 7.038201 3.133481 2.579060 7.960113 7.746508 2.533397 3.093393 9.268189 9.453328 1.774498 0.000000 15.640728 18.787312 18.229373 6.726961 5.319778 7.863787 4.285393 9.243470 2.844660 10.425799 2.198201 11.767064 1.106518 12.285026 12.670837 13.571997 13.934101 14.347262 16.544669 17.869770 6.850341 7.076359 5.495915 5.205830 7.790458 7.980179 4.815540 4.474560 9.509630 9.341540 2.618825 3.165582 10.345299 10.503761 3.108340 2.548027 0.000000 16.196903 19.191585 18.707931 7.361919 6.100363 8.672876 4.781293 9.940758 3.540744 11.250290 2.204750 12.504019 1.105689 13.039379 13.309032 14.255150 14.512574 14.950603 17.032063 18.328493 7.463311 7.465739 6.266324 6.269735 8.795185 8.789500 4.938678 4.937738 10.028261 10.021297 3.820831 3.819577 11.318812 11.330926 2.530002 2.530110 1.787265 0.000000 15.648781 18.598549 18.256847 6.724897 5.320254 7.864739 4.284772 9.239925 2.844575 10.427272 2.198397 11.765870 1.106532 12.454074 12.501435 13.724514 13.776227 14.342743 16.421431 17.789201 7.073891 6.844524 5.201500 5.503917 7.995293 7.783041 4.472935 4.814678 9.334604 9.502555 3.166940 2.617294 10.502118 10.356335 2.548474 3.108446 1.785591 1.787244 0.000000 4.547596 8.156136 7.061777 5.495096 6.813534 4.510895 7.931087 3.294930 9.265311 2.761793 10.438755 2.181719 11.767755 1.097048 3.425390 2.163439 3.919886 3.429149 5.833258 6.946355 5.199745 5.878961 7.295371 6.756421 4.416293 5.208615 8.198680 7.728401 3.905337 2.771804 9.227967 9.626769 2.613827 3.794411 10.639830 10.282193 11.776561 12.603573 12.092077 0.000000 4.666521 7.048893 7.291913 5.961139 7.195382 4.800017 8.424692 3.664974 9.688498 2.767779 10.942705 2.173013 12.213710 3.425987 1.097024 3.912974 2.169668 3.429521 4.944164 6.465525 6.397875 5.780599 7.070597 7.579223 5.360244 4.615227 8.299042 8.740722 3.350730 4.328174 9.978950 9.596382 3.673696 2.440286 10.843646 11.184750 12.485621 13.097134 12.179106 4.337505 0.000000 2.555975 6.110499 4.668780 7.656092 9.089325 6.774026 10.098239 5.350484 11.519079 4.747852 12.596963 3.467507 13.998605 2.189609 3.909983 1.094217 3.434971 2.164730 4.001181 4.775356 7.319517 7.811847 9.554780 9.154280 6.852791 7.388291 10.213147 9.845883 5.573987 4.848687 11.575427 11.890514 4.872960 5.592105 12.685519 12.392530 14.081576 14.773280 14.341810 2.515430 5.006895 0.000000 2.803727 4.570710 5.052535 7.976499 9.355706 6.948293 10.468161 5.568461 11.838037 4.733858 12.994549 3.453067 14.350941 3.917175 2.172243 3.455524 1.094514 2.195815 2.585273 4.089116 8.196913 7.717410 9.358414 9.754464 7.475208 6.957552 10.271802 10.639398 5.182656 5.866356 12.158625 11.839776 5.498465 4.755367 12.834023 13.130055 14.655213 15.172659 14.389002 5.014192 2.481295 4.349054 0.000000 2.128861 2.592564 3.187914 10.060464 11.480586 9.011093 12.590192 7.567602 13.991723 6.632239 15.137171 5.189409 16.519965 5.105945 4.208620 4.079226 2.855028 2.762501 1.109813 2.149583 10.141747 9.873482 11.566744 11.793392 9.403432 9.125243 12.440273 12.657153 7.310761 7.663208 14.253072 14.062247 7.178778 6.794667 15.009637 15.190018 16.780432 17.331848 16.616392 6.105609 4.726815 4.505498 2.364366 0.000000 2.128632 2.603459 3.180164 9.523140 11.004615 8.701460 11.949016 7.207025 13.410507 6.614229 14.428252 5.182568 15.867656 5.101083 4.201684 4.075853 2.848035 2.757340 1.110019 2.149265 9.545425 9.185112 11.148155 11.445304 9.248362 8.889276 11.679449 11.970122 6.751206 7.221258 13.778342 13.527485 7.335248 6.866770 14.202679 14.443302 16.215894 16.602131 16.000743 6.103434 4.721166 4.506095 2.360387 1.793727 0.000000 4.368510 0.995065 2.421248 12.963925 14.459353 12.110862 15.400093 10.597979 16.876877 9.885105 17.876353 8.390341 19.332738 8.035671 7.495521 6.751870 6.082973 5.633479 3.250117 1.975250 12.905221 12.664959 14.635752 14.842525 12.560952 12.327250 15.146977 15.353792 10.227092 10.512437 17.210589 17.027196 10.450448 10.157028 17.655544 17.834056 19.660584 20.050349 19.497936 8.915297 8.029666 6.738647 5.555410 3.513813 3.520804 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2459277 0.0550465 0.0545626</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= 225 225 225 225 225 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 14878 NPrTT= 74418 LenC2= 10422 LenP2D= 32267.</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= 252 RedAO= T EigKep= 7.30D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 225 225 225 225 225 MxSgAt= 46 MxSgA2= 46.</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">-887.378576561636</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.434938780752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056362219116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.735116555135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.300177774383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.426232578030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.308883977105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.750074673093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.323842095062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.891050979901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140976306809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.892447766953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001396787052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.892862731477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000414964524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.893019304028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156572551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.893023350582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004046554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.893087949532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064598949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.893087902152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.893088145668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000243515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.893088178144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.893088205880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.893088206838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.893088206879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.893088206885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-887.893088207</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">8.846078497497e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.819539270842e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.671862462858e+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=516428571.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212178 IEndB=      212178 NGot=   939524096 MDV=   431192538</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192538 LenY=   431128593</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=  31878 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">1.37154703e-01 -9.11767896e-01 6.41688015e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027614830 0.021711092 -0.017437844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007629482 -0.028564308 0.013584046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013947188 0.032352426 -0.012500172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003313395 0.001794953 0.004952765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004508705 -0.002045558 -0.008513253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001037916 -0.000261497 -0.002789471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004259828 0.001512857 0.008859221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003339607 -0.000668302 0.000962566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002274935 -0.001338159 -0.005141737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001792616 0.001080535 0.004566747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002199736 0.000345150 -0.000568573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022496594 -0.000754481 0.011487049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002870915 -0.000337174 0.000117647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004571752 0.004139643 -0.005283925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002629636 -0.004218187 -0.001081950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003600704 0.015805381 -0.007544984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007174877 -0.015926844 0.005067168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013116572 -0.007658658 0.008455869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001346351 -0.005856451 0.000153744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018250247 0.002134347 -0.006737790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000636283 0.004529508 -0.006724529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000752244 -0.007065311 -0.003979684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001469773 -0.004547079 0.006402194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001388528 0.006988869 0.003741803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001445280 0.007196009 0.004399592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000443584 -0.004848577 0.007005155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001259755 -0.007096923 -0.003769266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001490341 0.004487092 -0.006381236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002109209 -0.006361364 -0.003558498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001338092 0.004658681 -0.005691307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000966739 0.007343164 0.003673759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000754230 -0.004357132 0.006952330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003068285 0.006598940 0.001647592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002714577 -0.005659120 0.004000068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001954127 -0.007230784 -0.003673271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002550597 0.003813475 -0.007101671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001956446 0.006698880 0.002907359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006885785 -0.000965104 -0.003661204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002539040 -0.003663745 0.006240045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003546260 0.004954402 0.001084988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003743527 -0.004310665 0.003006488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005573718 0.002898137 -0.002408165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005552247 -0.003928349 -0.001196933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004048474 -0.006366738 0.005826633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001225912 -0.011334252 0.001736530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010119265 0.004321221 -0.001085896</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032352426</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007689504</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909865815705</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909888551233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022735529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909888610150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909888605903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909888629596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909888630336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909888630432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909888630441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-887.909888630</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.833358794541e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.775863000415e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.650781615315e+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=516428571.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212178 IEndB=      212178 NGot=   939524096 MDV=   431192538</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192538 LenY=   431128593</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=  31878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="252">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252</array>
                     <array dataType="xsd:string" dictRef="x:label" size="252">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="252">-18.822494 -18.799708 -18.781513 -10.052571 -9.982086 -9.965839 -9.909360 -9.908465 -9.906368 -9.904425 -9.903021 -9.895222 -9.889216 -9.886846 -9.885205 -9.884993 -9.884025 -9.883159 -9.882739 -9.877025 -1.030030 -0.979760 -0.950958 -0.779637 -0.731402 -0.721210 -0.708787 -0.690469 -0.677419 -0.665083 -0.634883 -0.599895 -0.578154 -0.556546 -0.546873 -0.524455 -0.513800 -0.508969 -0.505955 -0.492022 -0.457516 -0.455360 -0.430322 -0.424766 -0.416945 -0.416904 -0.406393 -0.392116 -0.382609 -0.381571 -0.377981 -0.374772 -0.365985 -0.357795 -0.354882 -0.349259 -0.336100 -0.335762 -0.326362 -0.319876 -0.313730 -0.304028 -0.295293 -0.292537 -0.289228 -0.286941 -0.283513 -0.278789 -0.274787 -0.272536 -0.271816 -0.269205 -0.254052 -0.245964 -0.227296 -0.191860 -0.062290 -0.038372 -0.025414 0.019630 0.054073 0.082891 0.085234 0.087578 0.090604 0.092349 0.096563 0.101713 0.110045 0.121279 0.127828 0.130526 0.135180 0.139376 0.145266 0.150780 0.152730 0.158621 0.160106 0.161974 0.170471 0.171591 0.173066 0.176126 0.178837 0.180544 0.184090 0.193590 0.197198 0.198456 0.199474 0.205292 0.213202 0.213437 0.225626 0.231157 0.236243 0.239057 0.242679 0.244953 0.252914 0.257434 0.260203 0.278883 0.280630 0.281766 0.291052 0.297184 0.300148 0.307098 0.308139 0.310675 0.317626 0.320620 0.328450 0.333092 0.335920 0.343881 0.345598 0.351761 0.354804 0.362344 0.371475 0.375123 0.382991 0.389984 0.396218 0.400963 0.403170 0.418207 0.419434 0.429050 0.435713 0.443904 0.451382 0.460201 0.464086 0.472675 0.486569 0.488976 0.493452 0.503268 0.509873 0.521186 0.527286 0.540222 0.552775 0.558874 0.575637 0.592983 0.595503 0.613070 0.622884 0.625197 0.630624 0.657425 0.689479 0.704034 0.738748 0.750370 0.752868 0.771768 0.785461 0.794844 0.842710 0.855334 0.865000 0.870107 0.888185 0.906214 0.908573 0.920641 0.942602 0.953376 0.969751 0.975852 0.980408 0.991420 1.003148 1.010416 1.022482 1.031060 1.036338 1.049438 1.057017 1.059411 1.083097 1.086387 1.091748 1.113999 1.124615 1.129150 1.157808 1.158414 1.167373 1.178062 1.179749 1.186610 1.191791 1.217817 1.225676 1.289222 1.299463 1.316439 1.371723 1.380524 1.445365 1.486696 1.551298 1.562740 1.648106 1.800263 22.321307 22.380214 22.492505 22.531452 22.556643 22.562247 22.576184 22.592857 22.619888 22.639245 22.658644 22.675841 22.685319 22.691635 22.695698 22.715551 22.785715 41.435057 41.502100 41.558760</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="252">29.116383 29.115871 29.117024 15.957001 15.957020 15.957002 15.954607 15.955392 15.954766 15.954830 15.954390 15.956942 15.958057 15.958086 15.958936 15.958132 15.958152 15.958237 15.958181 15.957731 2.506579 2.540190 2.865838 1.519526 1.378868 1.472454 1.482811 1.465948 1.600079 1.525013 1.532559 1.549603 1.733222 1.482620 1.627223 1.517997 1.273382 1.272671 1.225278 1.388737 1.676053 1.164761 1.331893 1.322527 1.316319 1.848101 1.056971 1.249940 1.466510 1.289643 1.060362 1.172489 1.217689 1.067939 1.687915 1.662842 1.194440 1.322106 1.259125 1.264860 1.456425 1.297452 1.337202 1.321750 2.385618 1.760525 1.222715 1.116985 1.169752 1.388663 1.177782 1.008915 1.568347 2.452249 1.136718 1.657020 2.261797 1.404947 1.630607 1.823211 1.779963 1.258986 1.026347 1.195406 1.262861 1.023756 1.447222 1.185707 1.132196 1.132852 1.634861 1.672793 1.360448 1.240677 1.185831 1.255298 1.156596 1.476502 1.149483 1.421247 1.360304 1.178000 1.680115 1.277043 1.359840 0.936160 1.310130 1.382455 1.119953 1.249738 1.124379 1.255110 1.244891 1.193568 1.346504 1.496579 1.313660 1.386973 1.601522 1.667594 1.338508 1.480936 1.464529 1.274616 1.310690 1.342163 1.677863 1.381505 1.330568 1.632609 1.096181 1.072318 1.411900 1.525554 1.537002 1.502355 1.421663 1.716061 1.489260 1.885447 1.803993 1.793142 1.426161 1.775869 1.739461 1.763607 2.014249 2.057957 1.626532 1.941539 2.008814 2.185307 2.019769 2.067391 1.827188 1.741106 2.170053 2.024751 3.211530 2.477694 2.362127 2.433632 2.351965 1.802736 2.048712 2.178240 1.607995 1.374211 2.148417 2.362593 2.609319 2.155153 2.678587 2.480041 2.919911 2.211019 1.716467 2.199110 2.259408 2.615229 2.637194 2.354769 2.003447 2.801875 3.103139 2.728514 2.906067 2.973437 2.878273 2.909532 2.733922 3.096813 2.876075 3.105471 3.002996 2.768360 2.836322 3.048476 2.962300 3.039125 3.058120 2.813618 2.734610 2.821417 2.757896 2.599251 2.717085 2.576081 2.832102 2.895273 2.714385 2.620629 2.657260 2.545191 2.585789 2.584104 2.564716 2.689572 2.564494 2.742623 2.602991 2.725839 2.665674 2.845329 2.770957 2.759598 2.794836 2.954431 2.852589 4.799072 5.126226 5.397239 57.406574 57.408000 57.416747 57.409561 57.400047 57.401829 57.408700 57.412781 57.406836 57.400578 57.392416 57.383710 57.373990 57.378419 57.373877 57.397366 57.383062 105.854882 105.844037 105.841934</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.833358794541D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4967.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T12:03:08.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18009999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13,18H,2-9,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,14,15,16,17,19,12,18,20,2,3,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;s15;s1s16s17;s1;s2s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;s19;s19;s2;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000018380</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H26O3)]</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="-5.00237"
                        y3="0.37567"
                        z3="-0.48372"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-8.00857"
                        y3="-1.63458"
                        z3="-0.77869"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.54429"
                        y3="0.49617"
                        z3="-1.60352"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.93844"
                        y3="0.01078"
                        z3="-0.07626"/>
                  <atom elementType="C"
                        id="a5"
                        x3="5.39264"
                        y3="0.05266"
                        z3="0.4454"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.88504"
                        y3="0.25623"
                        z3="1.02742"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.4464"
                        y3="-0.18392"
                        z3="-0.66004"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.43242"
                        y3="0.20065"
                        z3="0.50533"/>
                  <atom elementType="C"
                        id="a9"
                        x3="7.90091"
                        y3="-0.15008"
                        z3="-0.13884"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.37982"
                        y3="0.46288"
                        z3="1.61817"/>
                  <atom elementType="C"
                        id="a11"
                        x3="8.95368"
                        y3="-0.38366"
                        z3="-1.24646"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.05159"
                        y3="0.41419"
                        z3="1.10513"/>
                  <atom elementType="C"
                        id="a13"
                        x3="10.40429"
                        y3="-0.3501"
                        z3="-0.71843"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.60229"
                        y3="1.50803"
                        z3="0.38106"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.86778"
                        y3="-0.72481"
                        z3="1.29735"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.9109"
                        y3="1.46579"
                        z3="-0.13197"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.18752"
                        y3="-0.79168"
                        z3="0.78986"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.70541"
                        y3="0.31178"
                        z3="0.07164"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.84948"
                        y3="-0.7855"
                        z3="-0.29771"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.18421"
                        y3="-0.51144"
                        z3="-0.97509"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.81404"
                        y3="0.77023"
                        z3="-0.87634"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.74843"
                        y3="-0.97414"
                        z3="-0.5519"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.51865"
                        y3="-0.71165"
                        z3="1.24082"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.58114"
                        y3="1.03518"
                        z3="0.92694"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.0689"
                        y3="1.24571"
                        z3="1.49693"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.01497"
                        y3="-0.49745"
                        z3="1.8325"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.2545"
                        y3="-1.16399"
                        z3="-1.14533"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.32366"
                        y3="0.58362"
                        z3="-1.45286"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.23624"
                        y3="-0.79024"
                        z3="0.04813"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.2987"
                        y3="0.94731"
                        z3="-0.30372"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.09419"
                        y3="0.82879"
                        z3="0.34835"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.0262"
                        y3="-0.91966"
                        z3="0.6517"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.58785"
                        y3="1.4540"
                        z3="2.06985"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.51897"
                        y3="-0.28671"
                        z3="2.42191"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.75854"
                        y3="-1.36128"
                        z3="-1.73315"/>
                  <atom elementType="H"
                        id="a36"
                        x3="8.82824"
                        y3="0.38587"
                        z3="-2.03557"/>
                  <atom elementType="H"
                        id="a37"
                        x3="10.63466"
                        y3="0.62789"
                        z3="-0.25492"/>
                  <atom elementType="H"
                        id="a38"
                        x3="11.13588"
                        y3="-0.51995"
                        z3="-1.52988"/>
                  <atom elementType="H"
                        id="a39"
                        x3="10.56466"
                        y3="-1.1301"
                        z3="0.04989"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.99661"
                        y3="2.40903"
                        z3="0.22337"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.47119"
                        y3="-1.58097"
                        z3="1.85697"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.33987"
                        y3="2.30658"
                        z3="-0.68547"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.78417"
                        y3="-1.69228"
                        z3="0.96558"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.03529"
                        y3="-0.99455"
                        z3="0.77628"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.40604"
                        y3="-1.69739"
                        z3="-0.74934"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.88902"
                        y3="-1.4796"
                        z3="-1.21566"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a46" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
               </bondArray>
               <formula concise="C 17 H 26 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18009999999987</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/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13,18H,2-9,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,14,15,16,17,19,12,18,20,2,3,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;s15;s1s16s17;s1;s2s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;s19;s19;s2;/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-2400.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=000018380-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000018380</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 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">0.000106 0.000028 0.075808 0.025211</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">-1.663185e-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">1353.8356001217</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="-5.002366"
                                 y3="0.375669"
                                 z3="-0.483718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-8.008574"
                                 y3="-1.634577"
                                 z3="-0.778686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.544288"
                                 y3="0.496172"
                                 z3="-1.603524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.938443"
                                 y3="0.010776"
                                 z3="-0.076255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.392642"
                                 y3="0.052659"
                                 z3="0.445397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.885035"
                                 y3="0.256228"
                                 z3="1.027424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.446404"
                                 y3="-0.183915"
                                 z3="-0.660036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.432415"
                                 y3="0.200652"
                                 z3="0.505333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.900909"
                                 y3="-0.150083"
                                 z3="-0.138838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.379822"
                                 y3="0.462881"
                                 z3="1.618166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="8.953677"
                                 y3="-0.383659"
                                 z3="-1.246463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.051594"
                                 y3="0.414191"
                                 z3="1.105128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="10.404286"
                                 y3="-0.350101"
                                 z3="-0.718425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.602287"
                                 y3="1.50803"
                                 z3="0.381064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.867776"
                                 y3="-0.724809"
                                 z3="1.297347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.910895"
                                 y3="1.465791"
                                 z3="-0.131973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.187516"
                                 y3="-0.791676"
                                 z3="0.789863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.705406"
                                 y3="0.311782"
                                 z3="0.071639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.849476"
                                 y3="-0.785503"
                                 z3="-0.29771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.18421"
                                 y3="-0.511435"
                                 z3="-0.975089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.814043"
                                 y3="0.770225"
                                 z3="-0.876338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.748426"
                                 y3="-0.974142"
                                 z3="-0.551899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.518655"
                                 y3="-0.711648"
                                 z3="1.240824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.581142"
                                 y3="1.03518"
                                 z3="0.926943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.068905"
                                 y3="1.245708"
                                 z3="1.496928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.014974"
                                 y3="-0.497447"
                                 z3="1.832502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.254502"
                                 y3="-1.163991"
                                 z3="-1.145334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.323663"
                                 y3="0.583618"
                                 z3="-1.452864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.236244"
                                 y3="-0.790244"
                                 z3="0.048125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.298705"
                                 y3="0.947306"
                                 z3="-0.30372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.094192"
                                 y3="0.828785"
                                 z3="0.348354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.026202"
                                 y3="-0.919662"
                                 z3="0.651696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.587854"
                                 y3="1.454003"
                                 z3="2.069852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.51897"
                                 y3="-0.286713"
                                 z3="2.421907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.758539"
                                 y3="-1.361279"
                                 z3="-1.733147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.828238"
                                 y3="0.385869"
                                 z3="-2.035571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="10.634655"
                                 y3="0.627894"
                                 z3="-0.254919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="11.135883"
                                 y3="-0.519952"
                                 z3="-1.529883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="10.564659"
                                 y3="-1.130096"
                                 z3="0.049885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.996605"
                                 y3="2.409027"
                                 z3="0.223367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.471194"
                                 y3="-1.580967"
                                 z3="1.856971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.339872"
                                 y3="2.306581"
                                 z3="-0.685472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.784167"
                                 y3="-1.692284"
                                 z3="0.965575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.035294"
                                 y3="-0.994554"
                                 z3="0.77628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.406039"
                                 y3="-1.697388"
                                 z3="-0.749341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.889023"
                                 y3="-1.479604"
                                 z3="-1.215663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a46" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 26 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18009999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13,18H,2-9,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,14,15,16,17,19,12,18,20,2,3,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;s15;s1s16s17;s1;s2s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 3.628413 0.000000 2.780261 2.331525 0.000000 8.957524 12.080224 11.594019 0.000000 10.441445 13.562365 13.105683 1.545500 0.000000 8.031744 11.203031 10.758728 1.545323 2.582303 0.000000 11.463793 14.528072 14.038951 2.582358 1.545433 3.965425 0.000000 6.512700 9.703043 9.225823 2.579627 3.963444 1.544595 5.161982 0.000000 12.918586 15.991397 15.527945 3.966224 2.583377 5.165680 1.545437 6.509945 0.000000 5.778708 8.972704 8.554058 3.967272 5.164497 2.582203 6.512447 1.554063 7.747873 0.000000 13.997482 17.014746 16.525267 5.165030 3.966577 6.512176 2.582675 7.744649 1.545869 9.079302 0.000000 4.258464 7.493049 7.035524 5.143819 6.487999 3.940563 7.726157 2.564304 9.056112 1.521358 10.308831 0.000000 15.425523 18.457706 17.990300 6.507668 5.160743 7.743046 3.961800 9.071680 2.577368 10.325235 1.544091 11.625260 0.000000 3.686547 7.229212 6.345851 5.757656 7.145018 4.703281 8.290235 3.306674 9.660765 2.559593 10.846922 1.422679 12.199153 0.000000 3.769469 6.545761 6.490658 6.011659 7.351459 4.860505 8.558592 3.517815 9.890407 2.562270 11.121654 1.414363 12.442156 2.428092 0.000000 2.384605 6.001404 4.957212 7.002400 8.442691 6.033245 9.516272 4.568487 10.931889 3.859745 12.059462 2.468457 13.451224 1.406217 2.815987 0.000000 2.505670 5.139400 5.135009 7.223114 8.628480 6.166880 9.761352 4.733860 11.145730 3.871163 12.317535 2.472988 13.682361 2.822891 1.415530 2.454070 0.000000 1.412306 4.798815 4.192515 7.651203 9.109408 6.659619 10.190207 5.157290 11.617408 4.370774 12.746506 2.849790 14.147286 2.439234 2.440034 1.415783 1.414806 0.000000 1.449315 2.369382 2.494039 9.822752 11.297785 8.895666 12.315919 7.392112 13.765976 6.635751 14.838967 5.140709 16.265035 4.874386 4.289735 3.705543 2.875567 2.436696 0.000000 2.406001 1.406982 1.240910 11.171124 12.669380 10.295099 13.638188 8.771827 15.112601 8.055361 16.140674 6.541641 17.591108 6.088945 5.785669 4.783460 4.378031 3.724970 1.521667 0.000000 8.833962 12.065110 11.384884 1.110122 2.180335 2.179807 2.808290 2.811686 4.253627 4.255688 5.280557 5.265681 6.686656 5.609104 6.264431 6.801668 7.364617 7.592822 9.805034 11.073119 0.000000 8.854547 11.777719 11.436482 1.110138 2.179992 2.180256 2.813403 2.803888 4.253564 4.256960 5.284480 5.264352 6.687124 5.971744 5.918074 7.104658 7.066888 7.589599 9.603120 10.950604 1.775495 0.000000 10.716725 13.708251 13.423473 2.180290 1.110292 2.813943 2.180020 4.250952 2.809619 5.284838 4.253651 6.667391 5.276245 7.508260 7.386659 8.813803 8.718210 9.354021 11.472007 12.896245 3.095808 2.533075 0.000000 10.697456 13.954109 13.377993 2.180429 1.110300 2.808177 2.180223 4.252779 2.814615 5.278167 4.255677 6.664125 5.281000 7.219641 7.662972 8.568630 8.957988 9.353867 11.639317 12.998614 2.538634 3.095674 1.775904 0.000000 8.356156 11.669833 11.082169 2.180839 2.815819 1.110546 4.254858 2.180253 5.288878 2.803334 6.694145 4.221782 7.827018 4.809782 5.319172 6.201594 6.617679 6.985339 9.321162 10.692277 2.532530 3.096316 3.146126 2.584674 0.000000 8.390766 11.385516 11.148613 2.180468 2.807131 1.110433 4.252736 2.180186 5.280076 2.812863 6.690379 4.230500 7.818623 5.239056 4.917248 6.544417 6.296392 6.994212 9.121362 10.578569 3.095693 2.539795 2.581547 3.123172 1.775981 0.000000 11.380921 14.275546 13.905851 2.808405 2.180244 4.253376 1.110356 5.276313 2.179839 6.692945 2.811528 7.806041 4.250338 8.437933 8.492995 9.588908 9.645481 10.141928 12.139522 13.455623 3.125602 2.582368 2.537683 3.095820 4.789178 4.450430 0.000000 11.369319 14.518537 13.869045 2.812912 2.179934 4.252432 1.110292 5.282566 2.180066 6.691416 2.809840 7.808101 4.250025 8.187705 8.739297 9.370168 9.868322 10.147917 12.304234 13.560606 2.581743 3.141687 3.095433 2.533521 4.442194 4.786413 1.775808 0.000000 6.368867 9.320042 9.026658 2.821167 4.259572 2.184638 5.292910 1.108782 6.697949 2.183760 7.835818 2.793228 9.210555 3.667447 3.346607 4.724499 4.485513 5.063094 7.094156 8.486975 3.151943 2.589383 4.446094 4.794020 3.098835 2.536457 5.171745 5.479261 0.000000 6.329507 9.670427 8.949388 2.810168 4.256981 2.183112 5.282559 1.109025 6.694815 2.184642 7.826802 2.791589 9.206891 3.033001 3.922497 4.244886 4.934183 5.058252 7.355213 8.633569 2.585764 3.123250 4.790169 4.456627 2.542633 3.097795 5.452138 5.167495 1.773916 0.000000 13.130784 16.329037 15.763328 4.256722 2.812501 5.284342 2.181196 6.693166 1.110359 7.826737 2.179949 9.186403 2.804340 9.720296 10.126947 11.033967 11.406040 11.814160 14.051662 15.394066 4.452300 4.790270 3.130947 2.587042 5.171707 5.455277 3.096243 2.537571 7.052861 6.827730 0.000000 13.141942 16.114315 15.796543 4.255044 2.814890 5.287295 2.181221 6.689884 1.110358 7.830237 2.179568 9.186465 2.803019 9.933516 9.916937 11.221614 11.215299 11.810315 13.908767 15.302605 4.788830 4.444207 2.584209 3.142529 5.475220 5.165750 2.535337 3.096395 6.817960 7.046815 1.775868 0.000000 6.239718 9.568285 8.974568 4.232626 5.261996 2.792555 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17.655544 17.834057 19.660584 20.050350 19.497936 8.915297 8.029666 6.738648 5.555411 3.513813 3.520804 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H26O3</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="5.23155"
                                 y3="-0.20607"
                                 z3="0.586062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="8.258017"
                                 y3="-1.25673"
                                 z3="-1.117461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.781008"
                                 y3="-1.153663"
                                 z3="1.162418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.708527"
                                 y3="-0.078143"
                                 z3="0.042096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.167103"
                                 y3="0.400024"
                                 z3="-0.138136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.666091"
                                 y3="1.041804"
                                 z3="-0.174854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.209959"
                                 y3="-0.717938"
                                 z3="0.08764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.208967"
                                 y3="0.557677"
                                 z3="-0.006973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-7.668764"
                                 y3="-0.243448"
                                 z3="-0.099772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.16757"
                                 y3="1.692775"
                                 z3="-0.212292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-8.710637"
                                 y3="-1.36219"
                                 z3="0.129639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.268218"
                                 y3="1.219482"
                                 z3="-0.041886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-10.165597"
                                 y3="-0.881514"
                                 z3="-0.060773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.814687"
                                 y3="1.006064"
                                 z3="1.254201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.093116"
                                 y3="0.94314"
                                 z3="-1.157054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.127618"
                                 y3="0.534051"
                                 z3="1.429882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.417357"
                                 y3="0.466358"
                                 z3="-1.006083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.930892"
                                 y3="0.261817"
                                 z3="0.296268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.087623"
                                 y3="-0.496729"
                                 z3="-0.546709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.425113"
                                 y3="-0.99072"
                                 z3="-0.015142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.584703"
                                 y3="-0.501025"
                                 z3="1.061022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.505888"
                                 y3="-0.909603"
                                 z3="-0.665024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.292459"
                                 y3="0.816664"
                                 z3="-1.159628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.368249"
                                 y3="1.235927"
                                 z3="0.564411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.862576"
                                 y3="1.869562"
                                 z3="0.538954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.795545"
                                 y3="1.471529"
                                 z3="-1.19055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.005403"
                                 y3="-1.556245"
                                 z3="-0.611135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.087924"
                                 y3="-1.130932"
                                 z3="1.111013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.000266"
                                 y3="-0.259278"
                                 z3="-0.72699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.075647"
                                 y3="0.121516"
                                 z3="1.003931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.874705"
                                 y3="0.596088"
                                 z3="0.597125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.793315"
                                 y3="0.166593"
                                 z3="-1.1241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.38809"
                                 y3="2.504643"
                                 z3="0.510108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.306259"
                                 y3="2.12283"
                                 z3="-1.223761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.502856"
                                 y3="-2.200736"
                                 z3="-0.566314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.585951"
                                 y3="-1.770946"
                                 z3="1.153343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-10.408427"
                                 y3="-0.064392"
                                 z3="0.644725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-10.889226"
                                 y3="-1.700172"
                                 z3="0.108657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-10.324957"
                                 y3="-0.49639"
                                 z3="-1.085808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.202152"
                                 y3="1.219936"
                                 z3="2.138833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.699894"
                                 y3="1.104059"
                                 z3="-2.168461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.553323"
                                 y3="0.372864"
                                 z3="2.424921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.020716"
                                 y3="0.269018"
                                 z3="-1.897698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.266869"
                                 y3="0.402721"
                                 z3="-1.171645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.656005"
                                 y3="-1.283546"
                                 z3="-1.199982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="9.140439"
                                 y3="-1.584027"
                                 z3="-0.794409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a46" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 26 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18009999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13,18H,2-9,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,14,15,16,17,19,12,18,20,2,3,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;s15;s1s16s17;s1;s2s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2459277 0.0550465 0.0545626</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= 14878 NPrTT= 74418 LenC2= 10422 LenP2D= 32267.</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= 252 RedAO= T EigKep= 7.30D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 225 225 225 225 225 MxSgAt= 46 MxSgA2= 46.</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">-887.424173114303</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.450775171969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026602057666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.740536983637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.289761811667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.435826869249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.304710114387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.776262950087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.340436080838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.907913221462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131650271375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.908934685549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001021464087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909595927575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000661242026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909637951453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042023878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909642145819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004194366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909885609406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243463587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909885684566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909885798876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909885872271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909885898465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909885899375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909885899449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.909885899462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-887.909885899</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">8.833358684074e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.775863023153e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.650781668724e+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=516428995.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212602 IEndB=      212602 NGot=   939524096 MDV=   431192114</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192114 LenY=   431128169</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=  31878 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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523380 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=516229977.</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= 31878 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.07D+02 1.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.04D+02 3.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 3.43D-01 6.04D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">136 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.44D-04 1.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.68D-08 2.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.88D-12 2.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 7.69D-16 2.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 625 with 141 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 198.73 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">283.505 -22.275 138.724 -2.051 -1.159 173.966</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">367.590 -51.198 225.940 1.541 -3.263 364.830</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">PT2928.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T12:15:30.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.82249 -18.79970 -18.78151 -10.05257 -9.98208 -9.96584 -9.90936 -9.90846 -9.90637 -9.90442 -9.90302 -9.89522 -9.88922 -9.88685 -9.88520 -9.88499 -9.88402 -9.88316 -9.88274 -9.87702 -1.03003 -0.97976 -0.95096 -0.77964 -0.73140 -0.72121 -0.70879 -0.69047 -0.67742 -0.66508 -0.63488 -0.59989 -0.57815 -0.55655 -0.54687 -0.52445 -0.51380 -0.50897 -0.50596 -0.49202 -0.45752 -0.45536 -0.43032 -0.42477 -0.41694 -0.41690 -0.40639 -0.39211 -0.38261 -0.38157 -0.37798 -0.37477 -0.36598 -0.35779 -0.35488 -0.34926 -0.33610 -0.33576 -0.32636 -0.31987 -0.31373 -0.30403 -0.29529 -0.29254 -0.28923 -0.28694 -0.28351 -0.27879 -0.27479 -0.27253 -0.27182 -0.26921 -0.25405 -0.24596 -0.22729 -0.19186</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="176">-0.06229 -0.03837 -0.02542 0.01963 0.05407 0.08289 0.08523 0.08757 0.09060 0.09235 0.09656 0.10171 0.11004 0.12128 0.12783 0.13053 0.13518 0.13938 0.14526 0.15078 0.15273 0.15862 0.16010 0.16197 0.17047 0.17159 0.17307 0.17612 0.17884 0.18054 0.18409 0.19359 0.19720 0.19846 0.19947 0.20530 0.21320 0.21344 0.22564 0.23116 0.23624 0.23906 0.24268 0.24495 0.25292 0.25746 0.26020 0.27890 0.28063 0.28177 0.29106 0.29719 0.30014 0.30710 0.30814 0.31068 0.31763 0.32063 0.32845 0.33308 0.33593 0.34388 0.34560 0.35176 0.35482 0.36235 0.37148 0.37513 0.38300 0.39000 0.39622 0.40096 0.40318 0.41821 0.41943 0.42906 0.43571 0.44389 0.45138 0.46020 0.46408 0.47268 0.48658 0.48898 0.49345 0.50327 0.50987 0.52119 0.52728 0.54022 0.55278 0.55888 0.57564 0.59298 0.59551 0.61308 0.62289 0.62519 0.63063 0.65747 0.68949 0.70403 0.73875 0.75036 0.75288 0.77177 0.78547 0.79484 0.84270 0.85534 0.86499 0.87011 0.88818 0.90622 0.90858 0.92064 0.94260 0.95338 0.96975 0.97585 0.98041 0.99142 1.00315 1.01042 1.02249 1.03107 1.03634 1.04945 1.05703 1.05942 1.08310 1.08639 1.09175 1.11400 1.12462 1.12915 1.15781 1.15842 1.16737 1.17806 1.17975 1.18661 1.19180 1.21782 1.22567 1.28923 1.29946 1.31644 1.37172 1.38052 1.44536 1.48670 1.55130 1.56277 1.64813 1.80026 22.32131 22.38022 22.49251 22.53145 22.55665 22.56225 22.57618 22.59286 22.61989 22.63925 22.65865 22.67584 22.68532 22.69164 22.69570 22.71555 22.78571 41.43506 41.50210 41.55876</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.249128 -0.425986 -0.190150 -0.387239 -0.381185 -0.365969 -0.372332 -0.389901 -0.353543 -0.570315 -0.356370 0.513684 -0.696590 -0.376320 -0.444781 -0.379661 -0.343767 0.334506 -0.338657 0.160695 0.194737 0.194980 0.191805 0.192256 0.192116 0.193226 0.189614 0.189955 0.211019 0.209087 0.187783 0.187520 0.206002 0.206266 0.194749 0.195029 0.209723 0.215131 0.209551 0.234721 0.231852 0.254313 0.240245 0.246211 0.245939 0.389179</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.249128 -0.036806 -0.190150 0.002477 0.002877 0.019373 0.007237 0.030205 0.021760 -0.158047 0.033407 0.513684 -0.062185 -0.141599 -0.212929 -0.125348 -0.103522 0.334506 0.153493 0.160695</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">-2.78230973e-01 3.28373482e-02 -1.05447034e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.83505014e+02 -2.22754886e+01 1.38724112e+02 -2.05099128e+00 -1.15852197e+00 1.73966089e+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">-3.0256 -0.0011 0.0008 0.0016 3.7994 9.9346 13.0436 17.5110 26.3389</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="132">12.4827 17.2924 25.0162 32.4230 40.3237 44.0734 69.1501 72.9406 85.9820 103.4383 119.0795 129.6801 138.9177 144.2516 145.5951 153.9766 212.6544 225.5685 227.8584 276.5673 299.4807 343.1327 364.5749 384.7028 413.0868 461.3035 467.4454 484.2109 510.9722 512.2718 547.4934 602.2942 626.3764 634.4301 719.9823 724.4588 725.5034 737.2700 764.0992 766.2905 810.2799 816.8466 824.2866 841.3982 879.1205 880.6582 887.8307 935.1926 949.0668 966.1608 990.5311 992.9574 1003.5589 1007.4848 1009.7338 1011.5604 1036.8734 1052.4288 1057.4882 1069.0871 1076.4747 1081.0588 1082.8713 1120.7804 1127.0076 1182.2358 1183.6287 1201.4920 1209.4725 1213.2536 1214.8898 1225.9855 1247.5876 1247.9588 1255.6901 1273.9126 1279.6310 1282.1316 1286.3535 1294.1483 1296.4782 1309.1041 1315.1705 1336.4979 1349.3388 1354.9247 1356.1306 1369.4138 1387.6438 1390.4738 1416.2146 1452.1824 1460.0718 1460.4653 1464.4143 1465.2009 1469.9447 1475.4362 1476.2546 1481.4602 1486.5030 1488.5463 1501.1075 1586.1869 1623.8357 1706.5832 2948.9690 2949.9206 2950.9062 2954.6234 2956.0848 2961.0302 2966.5032 2967.7312 2971.1196 2975.5210 2982.6187 2987.3556 2995.4696 3006.8781 3009.5829 3015.7846 3026.4777 3038.0365 3047.4244 3067.5854 3070.0804 3121.2351 3124.4034 3156.3164 3167.4290 3528.1021</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">4.6040 5.9032 2.1946 5.1020 4.2761 2.8484 3.3063 2.4190 3.1066 2.6772 1.9547 2.7406 3.6376 5.3206 2.0825 1.9950 4.2960 2.6947 1.4393 4.0647 4.0662 3.2738 3.7484 3.8824 2.9454 3.3881 3.1758 4.7833 1.8216 3.2333 3.0468 4.7885 1.5290 6.7964 1.0604 1.0755 3.6157 1.1040 2.2241 1.5801 1.4547 1.2948 2.8191 1.7683 1.8394 2.0071 1.8979 1.3956 1.2362 1.3646 4.3909 4.3315 3.4681 1.8841 3.3823 1.1631 3.5284 3.0466 2.7971 2.6718 1.3477 2.2008 2.2213 2.6594 1.2458 1.2565 1.7369 1.0775 1.2696 1.6100 1.8932 4.6979 1.3321 1.3397 1.7116 1.1891 1.0580 1.3363 1.0821 1.1314 1.1041 1.2855 1.3722 1.4371 1.5521 1.6710 1.6233 2.1941 1.2174 2.9362 3.1498 1.1059 1.0756 1.0741 1.0649 1.0806 1.0834 1.0747 1.0516 1.0880 1.0921 1.0962 2.5266 6.9682 6.5287 9.3021 1.0587 1.0588 1.0592 1.0593 1.0553 1.0590 1.0592 1.0586 1.0366 1.0597 1.0964 1.0980 1.1003 1.1018 1.1033 1.1027 1.1045 1.1047 1.1045 1.1007 1.0993 1.0891 1.0892 1.0942 1.0952 1.0643</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0004 0.0010 0.0008 0.0032 0.0041 0.0033 0.0093 0.0076 0.0135 0.0169 0.0163 0.0272 0.0414 0.0652 0.0260 0.0279 0.1145 0.0808 0.0440 0.1832 0.2149 0.2271 0.2935 0.3385 0.2961 0.4248 0.4089 0.6608 0.2802 0.4999 0.5381 1.0235 0.3534 1.6117 0.3239 0.3326 1.1213 0.3536 0.7651 0.5467 0.5627 0.5090 1.1286 0.7376 0.8376 0.9171 0.8814 0.7192 0.6560 0.7505 2.5383 2.5163 2.0579 1.1268 2.0318 0.7012 2.2350 1.9882 1.8429 1.7992 0.9202 1.5154 1.5347 1.9682 0.9323 1.0347 1.4337 0.9164 1.0942 1.3963 1.6463 4.1603 1.2216 1.2293 1.5901 1.1369 1.0207 1.2943 1.0550 1.1165 1.0934 1.2980 1.3984 1.5125 1.6649 1.8074 1.7589 2.4242 1.3811 3.3447 3.7221 1.3740 1.3509 1.3498 1.3456 1.3668 1.3792 1.3784 1.3503 1.4069 1.4218 1.4311 3.3543 10.3295 10.1428 15.9620 5.4245 5.4284 5.4341 5.4485 5.4335 5.4703 5.4919 5.4932 5.3913 5.5277 5.7468 5.7733 5.8168 5.8693 5.8879 5.9087 5.9608 6.0076 6.0437 6.1024 6.1048 6.2512 6.2649 6.4223 6.4739 7.8053</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.8221 0.2341 0.5050 0.0105 0.1871 0.1126 0.0581 0.1414 0.9507 0.6834 0.0584 5.6347 1.0263 2.0552 0.0279 0.0156 0.7683 0.4764 0.1590 0.3710 1.8586 0.7026 3.7998 1.7402 0.0599 0.4848 2.9516 8.9658 30.2405 27.3908 24.5548 25.9578 133.6105 0.1417 15.3727 0.0164 0.9937 4.4375 6.8227 6.5995 24.2672 6.2155 3.9886 44.1052 0.2428 1.3786 4.6274 0.1944 0.4442 0.4812 1.1030 0.4829 67.9650 0.6097 322.4714 0.6024 2.7370 2.8861 82.6105 0.3381 3.8312 0.2185 0.4753 17.2196 12.6756 44.0246 3.5132 0.3387 16.1663 18.1622 44.9334 171.9985 0.4896 0.7471 6.1810 0.0578 0.4023 0.3161 0.2506 0.0615 0.2221 1.6977 0.7509 0.7747 0.4664 0.3337 0.4792 24.9529 11.2017 0.1810 4.3009 71.3982 0.0089 0.0429 0.0206 0.2966 0.3123 3.4177 9.9755 1.3380 0.5243 36.7064 151.1019 10.9200 30.9376 215.2612 1.6350 0.1608 3.2855 0.1185 50.3099 41.3214 9.5384 126.2222 37.5432 121.1013 0.1805 0.5868 0.6576 1.4783 18.7160 0.4025 1.0469 66.1751 167.2708 98.4628 55.3206 15.4060 23.9015 17.5219 3.7939 34.9204</array>
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               <property>
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                         size="3"
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                  <atom elementType="H"
                        id="a43"
                        x3="-3.784167"
                        y3="-1.692284"
                        z3="0.965575"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.035294"
                        y3="-0.994554"
                        z3="0.77628"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.406039"
                        y3="-1.697388"
                        z3="-0.749341"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.889023"
                        y3="-1.479604"
                        z3="-1.215663"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a46" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18009999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13,18H,2-9,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,14,15,16,17,19,12,18,20,2,3,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;s15;s1s16s17;s1;s2s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
