<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000021269</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-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="-4.1754"
                        y3="-0.9234"
                        z3="1.2788"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.3108"
                        y3="0.4570"
                        z3="-0.2257"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.5138"
                        y3="0.2284"
                        z3="-0.0926"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.9853"
                        y3="-0.1921"
                        z3="-0.6442"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.4295"
                        y3="0.5591"
                        z3="0.5726"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.9010"
                        y3="0.7375"
                        z3="0.6616"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1147"
                        y3="-0.5391"
                        z3="0.2769"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.1422"
                        y3="-1.4522"
                        z3="-0.9477"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6430"
                        y3="-1.1705"
                        z3="-1.0241"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.3706"
                        y3="-0.6069"
                        z3="-0.1061"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.9887"
                        y3="-0.2628"
                        z3="1.7391"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.4123"
                        y3="1.9329"
                        z3="-0.1715"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.1094"
                        y3="0.6780"
                        z3="-1.9029"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.3847"
                        y3="-0.2995"
                        z3="0.1830"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.0566"
                        y3="2.2240"
                        z3="0.1228"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.9257"
                        y3="0.9949"
                        z3="0.0766"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.2563"
                        y3="-1.4030"
                        z3="0.1933"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.3179"
                        y3="1.1582"
                        z3="-0.0094"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.6364"
                        y3="-1.2279"
                        z3="0.0977"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.1673"
                        y3="0.0532"
                        z3="-0.0047"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.3243"
                        y3="-0.9458"
                        z3="-0.0737"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.9024"
                        y3="1.5501"
                        z3="0.6302"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.6638"
                        y3="0.9747"
                        z3="1.7101"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.2649"
                        y3="-1.2658"
                        z3="1.0877"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.4738"
                        y3="-1.9029"
                        z3="-1.8918"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.3062"
                        y3="-2.2199"
                        z3="-0.1801"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.1281"
                        y3="-2.1198"
                        z3="-1.2187"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.4183"
                        y3="-0.5310"
                        z3="-1.8856"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.7716"
                        y3="-1.4831"
                        z3="-0.6274"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.3000"
                        y3="-1.0355"
                        z3="2.0927"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.2443"
                        y3="0.3737"
                        z3="2.5922"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.0037"
                        y3="2.8282"
                        z3="0.0538"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.5254"
                        y3="1.7392"
                        z3="-1.2419"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.5627"
                        y3="1.6504"
                        z3="-1.6818"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.1443"
                        y3="0.8716"
                        z3="-2.3758"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.7368"
                        y3="0.1817"
                        z3="-2.6524"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.1458"
                        y3="2.6676"
                        z3="1.1225"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.4188"
                        y3="2.9650"
                        z3="-0.6001"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.8590"
                        y3="-2.4120"
                        z3="0.2782"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.1971"
                        y3="0.0582"
                        z3="-0.2042"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.7424"
                        y3="2.1578"
                        z3="-0.0761"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.2354"
                        y3="-2.1320"
                        z3="0.1114"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.3668"
                        y3="-0.6202"
                        z3="-0.1518"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.1238"
                        y3="-1.5869"
                        z3="-0.9389"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.2281"
                        y3="-1.4860"
                        z3="0.8742"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <formula concise="C 18 H 24 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</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/C18H24O3/c1-18-8-7-14-13-6-4-12(20-2)9-11(13)3-5-15(14)16(18)10-21-17(18)19/h4,6,9,14-17,19H,3,5,7-8,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,21,15,19,12,17,9,8,18,11,16,20,14,7,6,5,10,4,2,3,1/CRV:4.3,6.3,9.3,11.3,12.3,13.3/rA:45OOOCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s1s2s4;s1s5;s6;s4;s7;s12;s14s15;s14;s16;s17;s3s18s19;s3;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s17;s2;s18;s19;s21;s21;s21;/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-17173.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=000021269.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">000021269</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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="48">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 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">10 11 10 40 20 21 5 8 10 13 6 11 22 7 12 23 9 14 24 9 25 26 27 28 29 30 31 15 32 33 34 35 36 16 17 16 37 38 18 19 39 20 41 20 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.434 1.4341 1.4248 0.9721 1.3607 1.4269 1.5342 1.5462 1.5429 1.5352 1.5414 1.5326 1.0996 1.5479 1.5368 1.1009 1.5396 1.5213 1.0991 1.5273 1.0975 1.0979 1.0973 1.0962 1.0956 1.0938 1.0946 1.5261 1.0964 1.0936 1.0954 1.092 1.0962 1.4069 1.4062 1.506 1.0973 1.0967 1.4044 1.3944 1.0877 1.3937 1.088 1.3905 1.0846 1.095 1.0953 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">10 10 20 5 5 5 8 8 10 4 4 4 6 6 11 5 5 5 7 7 12 6 6 6 9 9 14 4 4 4 9 9 25 7 7 7 8 8 27 1 1 1 2 2 4 1 1 1 5 5 30 6 6 6 15 15 32 4 4 4 34 34 35 7 7 16 12 12 12 16 16 37 14 14 15 14 14 19 16 16 20 17 17 20 3 3 18 3 3 3 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">11 40 21 8 10 13 10 13 13 6 11 22 11 22 22 7 12 23 12 23 23 9 14 24 14 24 24 9 25 26 25 26 26 8 27 28 27 28 28 2 4 29 4 29 29 5 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 16 17 17 16 37 38 37 38 38 15 18 18 19 39 39 20 41 41 20 42 42 18 19 19 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">108.7216 107.0637 117.0831 110.9266 100.3868 113.7061 109.8112 110.1841 111.4526 117.496 102.0574 109.0887 112.3287 108.6106 106.6504 113.1982 111.9652 107.0729 110.1968 107.7559 106.2716 111.9585 112.7126 107.0096 110.5258 107.7775 106.5199 113.249 109.803 110.5582 109.2261 108.0925 105.6135 111.7271 110.0978 110.7641 108.0528 110.372 105.6123 109.6151 105.8987 109.4418 111.2499 108.4034 112.1904 107.7378 107.4202 108.9522 113.2757 111.5023 107.8092 110.4812 110.6248 111.0949 108.8926 108.7879 106.8561 111.7826 112.5874 110.5022 107.2024 107.6414 106.8574 121.9073 119.1329 118.9583 113.1946 109.3316 108.6408 108.1168 109.9132 107.4885 121.7771 119.5246 118.6236 120.957 120.1395 118.9034 120.7808 119.8245 119.3941 119.9079 116.1711 123.9209 120.0516 120.0794 119.868 107.1671 111.5435 111.5582 106.9768 106.9791 112.2631</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="149">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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">11 11 11 10 10 10 40 40 40 21 21 20 20 20 8 8 8 10 10 10 13 13 13 5 5 5 10 10 10 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 8 8 8 10 10 10 4 4 4 11 11 11 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 12 12 12 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 14 14 14 24 24 24 6 6 9 9 24 24 4 4 4 25 25 25 26 26 26 6 6 6 32 32 32 33 33 33 7 7 17 17 7 7 16 16 12 12 37 37 38 38 14 14 15 15 14 14 39 39 16 16 41 41 17 17 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">10 10 10 11 11 11 10 10 10 20 20 21 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="149">2 4 29 5 30 31 1 4 29 18 19 43 44 45 6 11 22 6 11 22 6 11 22 9 25 26 9 25 26 9 25 26 1 2 29 1 2 29 1 2 29 34 35 36 34 35 36 34 35 36 7 12 23 7 12 23 7 12 23 1 30 31 1 30 31 1 30 31 9 14 24 9 14 24 9 14 24 15 32 33 15 32 33 15 32 33 8 27 28 8 27 28 8 27 28 16 17 16 17 16 17 7 27 28 7 27 28 7 27 28 16 37 38 16 37 38 16 37 38 15 18 15 18 19 39 19 39 14 18 14 18 14 18 20 41 20 41 20 42 20 42 3 19 3 19 3 18 3 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="149">-97.8132 22.2913 143.422 1.9211 -120.4354 123.0344 -84.5004 158.7163 34.9044 179.6184 -0.0129 -179.9665 63.2571 -63.1792 43.6065 -79.7013 167.7193 159.646 36.3382 -76.2411 -81.2383 155.4539 42.8745 -50.3844 -172.7705 71.0894 -160.4394 77.1745 -38.9655 76.4263 -45.9598 -162.0998 -36.888 82.1429 -156.2256 79.9838 -160.9854 -39.3538 -157.6315 -38.6007 83.0309 -45.6824 75.0608 -165.541 -170.9242 -50.181 69.2173 66.906 -172.3508 -52.9525 -42.7441 82.5563 -161.345 75.183 -159.5166 -43.4179 -167.0968 -41.7964 74.3023 -25.0925 93.5774 -144.5983 -151.8264 -33.1565 88.6678 89.2963 -152.0338 -30.2095 46.7763 172.1282 -71.1024 -79.4702 45.8816 162.651 164.9811 -69.667 47.1023 170.455 49.7983 -68.7091 -62.6077 176.7356 58.2282 53.8716 -66.7851 174.7075 -54.7405 -174.8089 68.754 178.7124 58.644 -57.7931 62.6791 -57.3893 -173.8264 -17.0351 163.4171 109.0907 -70.457 -134.0951 46.3571 57.4596 178.7208 -66.2562 -179.8339 -58.5727 56.4502 -65.3896 55.8716 170.8946 48.3297 -72.2564 170.7146 170.015 49.4289 -67.6001 -73.8712 165.5427 48.5136 3.2984 -179.8894 -177.1531 -0.3409 179.4485 -0.6472 -0.1127 179.7916 -19.0891 164.071 102.1843 -74.6556 -140.7626 42.3975 0.6797 -179.0419 177.5925 -2.1291 0.2383 -179.8908 -179.6672 0.2037 179.8106 -0.5574 -0.4666 179.1654 179.728 0.0961 -0.1323 -179.7643</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">270</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 15225 NPrTT= 76758 LenC2= 13389 LenP2D= 43126.</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= 258 RedAO= T EigKep= 3.91D-04 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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 9 out of a maximum of 270</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="129">0.00272 0.00460 0.00493 0.00551 0.00603 0.00706 0.00836 0.01080 0.01237 0.01336 0.01552 0.01575 0.02079 0.02091 0.02098 0.02154 0.02178 0.02187 0.02199 0.02209 0.02982 0.03114 0.03325 0.03780 0.03956 0.04060 0.04283 0.04434 0.04532 0.04771 0.04864 0.05018 0.05137 0.05198 0.05373 0.05412 0.05493 0.05569 0.05731 0.05739 0.05853 0.06373 0.06454 0.07228 0.07505 0.08035 0.08085 0.08196 0.08290 0.08887 0.09316 0.09482 0.10013 0.10689 0.10922 0.11052 0.11474 0.11746 0.12303 0.12483 0.14871 0.15222 0.15550 0.15970 0.16000 0.16001 0.16001 0.16013 0.16045 0.16057 0.16255 0.16457 0.17265 0.19237 0.20304 0.22003 0.22372 0.23259 0.23860 0.24702 0.24922 0.25436 0.26528 0.27308 0.27642 0.27758 0.27882 0.28395 0.28759 0.29097 0.29489 0.30051 0.30534 0.31223 0.33590 0.33743 0.33796 0.33891 0.33933 0.33972 0.33977 0.34037 0.34062 0.34082 0.34116 0.34130 0.34197 0.34206 0.34208 0.34244 0.34276 0.34386 0.34487 0.34812 0.35041 0.35067 0.35236 0.36243 0.38345 0.40108 0.40502 0.41387 0.41996 0.44381 0.45804 0.46863 0.47497 0.52861 0.55321</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.19528964D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00068119 0.00000057</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000046 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="290">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 R47 R48 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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149</array>
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                        <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">0.000100 0.000010 0.003547 0.000681</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.925507e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">10 11 10 40 20 21 5 8 10 13 6 11 22 7 12 23 9 14 24 9 25 26 27 28 29 30 31 15 32 33 34 35 36 16 17 16 37 38 18 19 39 20 41 20 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4618 1.4935 1.4618 0.991 1.4074 1.4633 1.5747 1.5572 1.549 1.5434 1.5558 1.555 1.1073 1.5567 1.5501 1.1136 1.5566 1.5311 1.112 1.5422 1.1081 1.1087 1.1066 1.1071 1.1078 1.1055 1.1047 1.5427 1.1073 1.1062 1.1019 1.1036 1.1063 1.4265 1.4152 1.526 1.1107 1.1068 1.4122 1.4112 1.0979 1.4131 1.0959 1.4168 1.094 1.1001 1.1078 1.1078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="93">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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">10 10 20 5 5 5 8 8 10 4 4 4 6 6 11 5 5 5 7 7 12 6 6 6 9 9 14 4 4 4 9 9 25 7 7 7 8 8 27 1 1 1 2 2 4 1 1 1 5 5 30 6 6 6 15 15 32 4 4 4 34 34 35 7 7 16 12 12 12 16 16 37 14 14 15 14 14 19 16 16 20 17 17 20 3 3 18 3 3 3 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">11 40 21 8 10 13 10 13 13 6 11 22 11 22 22 7 12 23 12 23 23 9 14 24 14 24 24 9 25 26 25 26 26 8 27 28 27 28 28 2 4 29 4 29 29 5 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 16 17 17 16 37 38 37 38 38 15 18 18 19 39 39 20 41 41 20 42 42 18 19 19 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">107.3158 108.0093 117.3295 110.6816 100.4129 114.0347 108.2328 111.2019 111.6875 117.1529 103.6018 107.0726 112.3398 108.1754 108.0601 112.7579 113.5415 106.6465 110.2165 107.3937 105.786 110.9847 112.2025 108.2183 111.2269 106.2203 107.7035 112.6265 108.9461 109.3519 110.0188 108.7763 106.9601 111.1487 109.1495 109.7949 109.6834 110.8703 106.0531 110.9626 106.1196 105.613 108.7969 110.7097 114.5167 107.2349 106.5473 108.6778 112.8029 112.3114 109.0162 110.2576 109.7757 110.6499 109.6749 109.632 106.7859 110.8647 111.4661 110.4027 108.7618 107.5843 107.6217 122.498 119.1827 118.299 112.7701 108.7713 110.5225 108.6048 109.8021 106.1274 121.1265 119.5884 119.2615 122.4728 118.8801 118.6467 121.2225 120.5865 118.1908 118.5792 119.8517 121.5691 115.4682 124.6999 119.8318 105.1666 111.4176 111.4472 109.6452 109.618 109.4561</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="148">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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">11 11 11 10 10 10 40 40 40 21 21 20 20 20 8 8 8 10 10 10 13 13 13 5 5 5 10 10 10 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 8 8 8 10 10 10 4 4 4 11 11 11 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 12 12 12 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 14 14 14 24 24 24 6 6 9 9 24 24 4 4 4 25 25 25 26 26 26 6 6 6 32 32 32 33 33 33 7 7 17 17 7 7 16 16 12 12 37 37 38 38 14 14 15 15 14 14 39 39 16 16 41 41 17 17 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">10 10 10 11 11 11 10 10 10 20 20 21 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">2 4 29 5 30 31 1 4 29 18 19 43 44 45 6 11 22 6 11 22 6 11 22 9 25 26 9 25 26 9 25 26 1 2 29 1 2 29 1 2 29 34 35 36 34 35 36 34 35 36 7 12 23 7 12 23 7 12 23 1 30 31 1 30 31 1 30 31 9 14 24 9 14 24 9 14 24 15 32 33 15 32 33 15 32 33 8 27 28 8 27 28 8 27 28 16 17 16 17 16 17 7 27 28 7 27 28 7 27 28 16 37 38 16 37 38 16 37 38 15 18 15 18 19 39 19 39 14 18 14 18 14 18 20 41 20 41 20 42 20 42 3 19 3 19 3 18 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">-87.5353 30.4922 152.447 -8.3323 -129.3621 113.2993 -53.2588 -169.6483 63.6753 -179.5417 0.5754 179.423 60.7055 -61.8764 42.9998 -81.3055 164.6169 157.1671 32.8618 -81.2158 -83.2717 152.423 38.3454 -50.3555 -172.7126 70.7075 -159.4883 78.1546 -38.4253 77.4794 -44.8777 -161.4576 -39.4068 80.0487 -155.493 76.6082 -163.9363 -39.478 -160.6545 -41.199 83.2593 -51.6959 69.6191 -170.8212 -177.6947 -56.3797 63.18 61.279 -177.4059 -57.8462 -43.4989 82.7665 -161.1303 76.2708 -157.4638 -41.3606 -164.5405 -38.2751 77.8281 -16.3207 100.6736 -135.644 -143.6984 -26.7041 96.9783 97.0455 -145.9603 -22.2779 49.6416 174.768 -66.5393 -78.3867 46.7397 165.4324 166.8319 -68.0416 50.6511 168.5842 47.6489 -69.9621 -63.8192 175.2455 57.6345 51.9759 -68.9594 173.4296 -58.4291 -179.5358 64.6094 175.8976 54.7909 -61.0638 58.9779 -62.1288 -177.9835 -17.8707 163.795 107.1226 -71.2117 -136.8664 44.7993 59.8098 -179.3973 -62.6087 -178.4391 -57.6463 59.1424 -61.5813 59.2116 176.0002 49.2426 -71.2948 172.5704 170.2381 49.7007 -66.434 -72.8142 166.6484 50.5136 4.2983 -177.482 -177.3534 0.8664 177.8288 -2.402 -0.5756 179.1935 -20.0414 161.7331 100.5913 -77.6342 -143.7685 38.006 -0.4771 179.6808 177.7761 -2.066 -0.1264 179.8191 -179.896 0.0495 179.8725 -0.2385 -0.2818 179.6072 -179.586 0.5359 0.4695</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.1754"
                                 y3="-0.9234"
                                 z3="1.2788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.3108"
                                 y3="0.4570"
                                 z3="-0.2257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.5138"
                                 y3="0.2284"
                                 z3="-0.0926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.9853"
                                 y3="-0.1921"
                                 z3="-0.6442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.4295"
                                 y3="0.5591"
                                 z3="0.5726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.9010"
                                 y3="0.7375"
                                 z3="0.6616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1147"
                                 y3="-0.5391"
                                 z3="0.2769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.1422"
                                 y3="-1.4522"
                                 z3="-0.9477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.6430"
                                 y3="-1.1705"
                                 z3="-1.0241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.3706"
                                 y3="-0.6069"
                                 z3="-0.1061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.9887"
                                 y3="-0.2628"
                                 z3="1.7391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.4123"
                                 y3="1.9329"
                                 z3="-0.1715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.1094"
                                 y3="0.6780"
                                 z3="-1.9029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.3847"
                                 y3="-0.2995"
                                 z3="0.1830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.0566"
                                 y3="2.2240"
                                 z3="0.1228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.9257"
                                 y3="0.9949"
                                 z3="0.0766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.2563"
                                 y3="-1.4030"
                                 z3="0.1933">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.3179"
                                 y3="1.1582"
                                 z3="-0.0094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.6364"
                                 y3="-1.2279"
                                 z3="0.0977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.1673"
                                 y3="0.0532"
                                 z3="-0.0047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.3243"
                                 y3="-0.9458"
                                 z3="-0.0737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.9024"
                                 y3="1.5501"
                                 z3="0.6302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.6638"
                                 y3="0.9747"
                                 z3="1.7101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.2649"
                                 y3="-1.2658"
                                 z3="1.0877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.4738"
                                 y3="-1.9029"
                                 z3="-1.8918">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.3062"
                                 y3="-2.2199"
                                 z3="-0.1801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.1281"
                                 y3="-2.1198"
                                 z3="-1.2187">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.4183"
                                 y3="-0.5310"
                                 z3="-1.8856">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.7716"
                                 y3="-1.4831"
                                 z3="-0.6274">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.3000"
                                 y3="-1.0355"
                                 z3="2.0927">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.2443"
                                 y3="0.3737"
                                 z3="2.5922">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.0037"
                                 y3="2.8282"
                                 z3="0.0538">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.5254"
                                 y3="1.7392"
                                 z3="-1.2419">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.5627"
                                 y3="1.6504"
                                 z3="-1.6818">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.1443"
                                 y3="0.8716"
                                 z3="-2.3758">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.7368"
                                 y3="0.1817"
                                 z3="-2.6524">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.1458"
                                 y3="2.6676"
                                 z3="1.1225">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.4188"
                                 y3="2.9650"
                                 z3="-0.6001">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.8590"
                                 y3="-2.4120"
                                 z3="0.2782">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.1971"
                                 y3="0.0582"
                                 z3="-0.2042">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.7424"
                                 y3="2.1578"
                                 z3="-0.0761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.2354"
                                 y3="-2.1320"
                                 z3="0.1114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.3668"
                                 y3="-0.6202"
                                 z3="-0.1518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.1238"
                                 y3="-1.5869"
                                 z3="-0.9389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.2281"
                                 y3="-1.4860"
                                 z3="0.8742">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 24 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O3/c1-18-8-7-14-13-6-4-12(20-2)9-11(13)3-5-15(14)16(18)10-21-17(18)19/h4,6,9,14-17,19H,3,5,7-8,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,21,15,19,12,17,9,8,18,11,16,20,14,7,6,5,10,4,2,3,1/CRV:4.3,6.3,9.3,11.3,12.3,13.3/rA:45OOOCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s1s2s4;s1s5;s6;s4;s7;s12;s14s15;s14;s16;s17;s3s18s19;s3;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s17;s2;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="258">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="258">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="258">1.13231 0.85940 0.94450 0.87203 1.14046 1.27296 1.03431 0.30759 0.42084 0.21304 1.13229 0.85946 0.94418 0.89229 0.98666 1.13891 1.34147 0.19765 0.38900 0.52889 1.13220 0.85948 0.93856 0.87908 1.01355 1.14946 1.31327 0.17459 0.30853 0.47103 1.17431 0.81391 0.72517 0.49750 0.85613 0.86905 0.87702 -0.05425 -0.07278 -0.02500 1.17426 0.81392 0.71871 0.63084 0.88430 0.91487 0.85011 0.06664 0.16808 0.03530 1.17428 0.81401 0.71625 0.62361 0.86319 0.86760 0.90405 0.00099 0.00486 0.12011 1.17425 0.81391 0.71629 0.66275 0.87007 0.89183 0.88603 0.02899 0.08453 0.08420 1.17424 0.81410 0.71972 0.66101 0.87193 0.88232 0.92691 0.10380 0.15528 0.20468 1.17425 0.81410 0.72255 0.63516 0.87312 0.91760 0.88619 0.09646 0.25826 0.15025 1.17451 0.81394 0.76102 0.54081 0.88277 0.85005 0.77231 0.11366 0.16010 0.16593 1.17434 0.81405 0.74332 0.61281 0.78647 0.90373 0.92852 0.11803 0.16900 0.14750 1.17423 0.81412 0.72017 0.63720 0.87739 0.89439 0.91332 0.09153 0.18462 0.19593 1.17420 0.81423 0.72483 0.70587 0.92987 0.91446 0.88449 0.22146 0.23226 0.18570 1.17431 0.81377 0.74719 0.43688 0.90538 0.91832 0.79050 -0.09861 -0.20851 0.21013 1.17420 0.81412 0.72198 0.64729 0.88245 0.89410 0.92670 0.11734 0.16890 0.23804 1.17436 0.81377 0.75351 0.40730 0.92234 0.91531 0.76256 -0.16950 -0.13036 0.21317 1.17434 0.81393 0.74893 0.55544 0.92908 0.93886 0.76599 0.10114 0.17680 0.25131 1.17426 0.81397 0.74234 0.56698 0.92610 0.92939 0.80766 0.12173 0.21977 0.25842 1.17424 0.81403 0.74356 0.53361 0.93679 0.92321 0.81141 0.07944 0.12253 0.28998 1.17437 0.81394 0.77691 0.26621 0.78093 0.97403 0.82151 -0.03985 -0.10480 0.18819 1.17428 0.81430 0.74878 0.67708 0.88888 0.80589 0.97244 0.18627 0.11142 0.18383 0.52014 0.21644 0.52131 0.27130 0.52157 0.26097 0.51906 0.27040 0.51890 0.24735 0.51991 0.25640 0.51967 0.24559 0.52688 0.23871 0.52497 0.26183 0.52265 0.25692 0.51937 0.26784 0.52197 0.25125 0.51246 0.24210 0.51909 0.26636 0.51558 0.26724 0.51686 0.25236 0.51785 0.25490 0.52232 0.23913 0.49649 0.14543 0.51650 0.22522 0.52074 0.23072 0.51683 0.23423 0.51696 0.26130 0.51691 0.26123</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9508 -1.7021 -0.9228</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1570</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.7197 -120.5091 -127.9022</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.9205 6.7220 3.3500</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.3239 1.5346 -5.8585 -6.9205 6.7220 3.3500</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.7478 3.5834 11.6277 26.7507 -85.6236 -34.3974 2.6344 4.5207 1.4832 -16.1592</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7140.4755 -1077.2838 -683.2902 -235.3004 166.2766 24.4619 2.0591 -27.6132 10.9480 -1580.9033 -1605.4097 -304.6488 77.0936 3.2823 0.0244</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.145841"
                                 y3="-1.064342"
                                 z3="1.247787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.342697"
                                 y3="0.439796"
                                 z3="-0.203933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.578634"
                                 y3="0.239859"
                                 z3="-0.062375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.032399"
                                 y3="-0.199524"
                                 z3="-0.70306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.460356"
                                 y3="0.574934"
                                 z3="0.542943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.916602"
                                 y3="0.751353"
                                 z3="0.621843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.142322"
                                 y3="-0.546852"
                                 z3="0.249642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.170195"
                                 y3="-1.459163"
                                 z3="-1.010995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.663157"
                                 y3="-1.14149"
                                 z3="-1.091302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.395243"
                                 y3="-0.67139"
                                 z3="-0.137901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.027812"
                                 y3="-0.214713"
                                 z3="1.756426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.386893"
                                 y3="1.947887"
                                 z3="-0.209185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.209288"
                                 y3="0.676956"
                                 z3="-1.961033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.372069"
                                 y3="-0.32511"
                                 z3="0.20663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.088698"
                                 y3="2.230217"
                                 z3="0.141503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.954066"
                                 y3="0.973733"
                                 z3="0.110038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.234644"
                                 y3="-1.446892"
                                 z3="0.228465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.357377"
                                 y3="1.104144"
                                 z3="0.021055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.638211"
                                 y3="-1.32513"
                                 z3="0.146562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.200794"
                                 y3="-0.029574"
                                 z3="0.035787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.488954"
                                 y3="-0.905832"
                                 z3="-0.061399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.923294"
                                 y3="1.58078"
                                 z3="0.541111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.676538"
                                 y3="0.989522"
                                 z3="1.682904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.350104"
                                 y3="-1.311374"
                                 z3="1.029941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.514848"
                                 y3="-1.906809"
                                 z3="-1.964314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.333192"
                                 y3="-2.218379"
                                 z3="-0.21962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.099279"
                                 y3="-2.06529"
                                 z3="-1.322051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.451835"
                                 y3="-0.438691"
                                 z3="-1.920275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.811415"
                                 y3="-1.5710"
                                 z3="-0.632631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.287496"
                                 y3="-0.903178"
                                 z3="2.203634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.420721"
                                 y3="0.452519"
                                 z3="2.544292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.99805"
                                 y3="2.847669"
                                 z3="-0.00202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.478652"
                                 y3="1.741771"
                                 z3="-1.292091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.785262"
                                 y3="1.586907"
                                 z3="-1.727553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.235289"
                                 y3="0.972978"
                                 z3="-2.387234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.762293"
                                 y3="0.12273"
                                 z3="-2.742576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.136296"
                                 y3="2.667822"
                                 z3="1.161254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.510451"
                                 y3="2.993121"
                                 z3="-0.540414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.797591"
                                 y3="-2.450226"
                                 z3="0.316079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.151267"
                                 y3="0.183903"
                                 z3="0.308774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.821495"
                                 y3="2.093679"
                                 z3="-0.059027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.26486"
                                 y3="-2.22152"
                                 z3="0.17034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.49609"
                                 y3="-0.473299"
                                 z3="-0.155593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.291571"
                                 y3="-1.580092"
                                 z3="-0.917987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.41734"
                                 y3="-1.479308"
                                 z3="0.883761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 24 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O3/c1-18-8-7-14-13-6-4-12(20-2)9-11(13)3-5-15(14)16(18)10-21-17(18)19/h4,6,9,14-17,19H,3,5,7-8,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,21,15,19,12,17,9,8,18,11,16,20,14,7,6,5,10,4,2,3,1/CRV:4.3,6.3,9.3,11.3,12.3,13.3/rA:45OOOCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s1s2s4;s1s5;s6;s4;s7;s12;s14s15;s14;s16;s17;s3s18s19;s3;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s17;s2;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.408814 0.000000 9.898630 10.924078 0.000000 2.406962 2.448537 8.646007 0.000000 2.454564 2.980599 8.068709 1.574656 0.000000 3.757198 4.513235 6.551174 2.671354 1.555804 0.000000 4.158395 5.312542 5.783218 3.062813 2.591855 1.556721 0.000000 3.026740 3.784463 7.989425 1.557212 2.576134 3.020602 2.556127 0.000000 4.195995 5.018563 6.475089 2.579018 2.974356 2.565532 1.556597 1.542248 0.000000 1.461760 1.461767 10.015703 1.549002 2.400137 3.834365 4.272357 2.516688 3.880520 0.000000 1.493510 3.103237 8.808268 2.459537 1.555020 2.584138 3.272120 3.153217 3.815765 2.380524 0.000000 5.032492 5.180188 6.206967 3.442962 2.598066 1.550126 2.548345 3.928238 3.224702 4.788795 3.938897 0.000000 3.769055 2.774000 9.001308 1.543374 2.615570 3.454446 3.973799 2.558377 3.247455 2.558972 3.827206 3.556705 0.000000 5.663726 6.770651 4.252852 4.499182 3.951034 2.563043 1.531143 3.913607 2.548185 5.787961 4.666155 2.904026 5.166404 0.000000 6.283182 6.684891 4.915549 4.858021 3.936610 2.537517 3.039608 5.055705 3.994648 6.210555 5.052851 1.542745 5.030503 2.571816 0.000000 6.531239 7.323005 3.702134 5.186761 4.453490 2.924402 2.593552 4.917848 3.573128 6.563659 5.379786 2.555576 5.571143 1.426550 1.525976 0.000000 6.472708 7.820655 3.756593 5.492304 5.121494 3.862302 2.541749 4.575917 3.198798 6.685135 5.616616 4.311440 6.240275 1.415241 3.852517 2.439708 0.000000 7.906040 8.728302 2.384939 6.561488 5.865019 4.330393 3.876330 6.179783 4.737605 7.954929 6.746964 3.845058 6.872572 2.453294 2.535637 1.412164 2.794876 0.000000 7.865886 9.159394 2.501617 6.818055 6.399991 5.028319 3.861187 5.924144 4.479710 8.065028 6.946981 5.200063 7.438988 2.477710 4.374989 2.849991 1.411217 2.448671 0.000000 8.497411 9.558033 1.407364 7.272817 6.707724 5.209707 4.379037 6.612789 5.115145 8.621714 7.432874 5.001724 7.706867 2.849248 3.847464 2.461692 2.431391 1.413112 1.416769 0.000000 10.716247 11.908777 1.463315 9.569052 9.091097 7.619405 6.648265 8.728618 7.229725 10.886990 9.713442 7.445994 10.008482 5.156703 6.248099 4.911961 4.298362 3.722039 2.888909 2.452131 0.000000 2.998446 2.776769 8.628154 2.174706 1.107267 2.172850 3.513627 3.495346 3.896632 2.774880 2.170647 2.670400 2.675708 4.711097 4.083813 4.933859 5.989062 6.320163 7.187024 7.321285 9.753802 0.000000 4.055089 5.063140 6.537215 3.557631 2.157175 1.113645 2.167965 3.934992 3.498230 4.461247 2.642740 2.140644 4.448685 2.846829 2.651659 3.065001 4.065278 4.364327 5.131766 5.247849 7.614409 2.588665 0.000000 3.810000 5.432773 6.224903 3.381451 2.872019 2.177684 1.111995 2.738612 2.150938 4.258707 2.983382 3.487057 4.590678 2.148589 3.924581 3.373001 2.709548 4.538501 4.084997 4.831359 6.937449 3.901899 2.413928 0.000000 3.699659 4.074582 8.586618 2.184820 3.528222 4.038369 3.518517 1.108147 2.185548 2.897919 4.119493 4.739973 2.675463 4.724710 5.876647 5.707157 5.251426 6.891338 6.531024 7.254258 9.256969 4.313613 5.007027 3.742488 0.000000 2.602072 4.015378 8.286414 2.190521 2.898322 3.396189 2.795375 1.108717 2.169916 2.579130 2.898609 4.598474 3.490420 4.182716 5.624033 5.355262 4.654148 6.593911 6.048937 6.895584 8.920654 3.919253 4.081021 2.513304 1.781581 0.000000 4.897002 5.917692 6.256133 3.530924 4.002958 3.518554 2.185801 2.180101 1.106622 4.669099 4.634433 4.174540 4.195280 2.744077 4.690913 3.937355 2.869444 4.878290 4.083318 4.947575 6.807231 4.973958 4.323756 2.482573 2.504514 2.495828 0.000000 4.906499 5.257194 6.346557 2.863236 3.336021 2.845098 2.194548 2.195658 1.107149 4.333760 4.494881 2.937312 2.974874 2.804149 3.707727 3.450431 3.584790 4.545239 4.667554 5.063647 7.200569 4.030483 3.882420 3.078263 2.532455 3.098229 1.768613 0.000000 2.058073 2.123521 10.562080 2.247400 3.393300 4.704955 4.860835 2.670526 4.195581 1.107816 3.275416 5.669062 3.063457 6.363338 7.061152 7.266289 7.099566 8.620491 8.489039 9.167481 11.334333 3.856992 5.386575 4.768108 2.675887 2.594469 4.787886 4.684665 0.000000 2.095963 4.115119 8.265430 3.082025 2.229930 2.668124 2.923495 3.264463 3.681286 3.158972 1.105462 4.190770 4.548733 4.208872 5.046705 5.088888 4.964541 6.376330 6.286779 6.896423 9.064020 3.055858 2.539422 2.301666 4.293105 2.757535 4.309206 4.537844 3.854939 0.000000 2.123109 3.353639 9.371677 3.334854 2.223214 3.171076 4.124568 4.225921 4.833484 3.067087 1.104676 4.361406 4.515864 5.388896 5.410033 5.923309 6.399529 7.261814 7.664050 8.038190 10.336169 2.352263 2.925902 3.851399 5.168613 3.994450 5.685064 5.435154 4.015159 1.799489 0.000000 5.174402 4.971376 7.075104 3.730338 2.756928 2.188693 3.509755 4.576107 4.148744 4.893175 4.073112 1.107266 3.665965 3.965794 2.180908 3.498454 5.380212 4.691498 6.239330 5.942048 8.375411 2.367818 2.528843 4.333869 5.362493 5.243548 5.165989 3.844245 5.870610 4.538329 4.253208 0.000000 5.270059 5.151520 6.360712 3.261473 2.942110 2.199061 2.779902 3.631296 2.896127 4.742909 4.429390 1.106159 3.006275 3.153304 2.179531 2.911007 4.454395 4.104392 5.331431 5.176692 7.554597 3.059873 3.075001 3.837975 4.232034 4.502477 3.826034 2.269306 5.493831 4.742126 5.003576 1.776814 0.000000 4.001473 2.462292 9.605723 2.192653 2.816846 3.800925 4.661893 3.521426 4.194819 2.828246 3.994706 3.739607 1.101939 5.830518 5.259534 6.057442 7.019203 7.369395 8.191472 8.336635 10.702772 2.426904 4.653198 5.272962 3.725059 4.343107 5.204753 3.905372 3.496315 4.888564 4.434906 3.512199 3.338755 0.000000 4.584131 3.834979 8.185343 2.201496 2.965642 3.292810 3.693712 2.795278 2.936326 3.525457 4.382764 3.018429 1.103608 4.628844 4.361657 4.877198 5.716463 6.090564 6.797015 6.949770 9.222356 3.068873 4.358440 4.522087 2.924070 3.859132 3.863706 2.321975 4.023292 4.959713 5.098635 3.276351 2.208202 1.792904 0.000000 4.180819 3.007144 9.718545 2.190027 3.562887 4.451117 4.744039 2.834702 3.732238 2.795637 4.571033 4.598107 1.106251 5.938017 6.024245 6.445027 6.874158 7.700034 8.075325 8.435239 10.645878 3.689503 5.464255 5.285033 2.506161 3.726719 4.496999 3.456950 2.901938 5.262367 5.308145 4.751524 3.937956 1.781745 1.783516 0.000000 6.468191 6.986070 5.208324 5.392157 4.206946 2.859756 3.577713 5.716953 4.777331 6.590604 5.099316 2.171754 5.709319 3.150323 1.110700 2.154933 4.359740 2.945902 4.820045 4.234828 6.551093 4.248118 2.524911 4.249780 6.635305 6.149725 5.485964 4.654933 7.520698 5.055784 5.252310 2.437413 3.079695 5.808211 5.179947 6.761180 0.000000 7.187093 7.321087 4.935492 5.554901 4.773741 3.502421 3.985882 5.795812 4.703515 6.961887 6.013443 2.191379 5.445981 3.404098 1.106756 2.167443 4.563917 2.700854 4.862775 4.087375 6.341670 4.777290 3.706814 4.945337 6.499218 6.483536 5.365604 4.187113 7.797801 6.093878 6.347167 2.569748 2.467271 5.606364 4.639212 6.394567 1.772424 0.000000 6.173584 7.720515 4.655757 5.425229 5.228114 4.208378 2.718549 4.299612 3.122306 6.459222 5.509685 4.938752 6.327191 2.170061 4.737040 3.433720 1.097893 3.892751 2.163899 3.422499 4.953435 6.211795 4.452122 2.533609 4.908424 4.171822 2.535698 3.755991 6.734394 4.758588 6.373511 5.998707 5.033918 7.186315 5.940568 6.847466 5.229344 5.517794 0.000000 2.541966 0.991028 11.735905 3.301236 3.718946 5.274631 6.053505 4.504485 5.816891 2.003662 3.465625 6.050448 3.748382 7.541227 7.525454 8.146149 8.543386 9.557402 9.906430 10.357860 12.692506 3.524919 5.701746 6.034022 4.770906 4.541790 6.659206 6.151407 2.400235 4.438576 3.539149 5.809293 6.096579 3.422430 4.819334 3.875781 7.746299 8.204556 8.373949 0.000000 8.669447 9.313364 2.554251 7.255993 6.490810 4.971417 4.772791 7.030597 5.625302 8.669868 7.452352 4.213590 7.420017 3.452652 2.743545 2.184069 3.890552 1.095901 3.429886 2.158949 4.014026 6.790833 4.948312 5.493859 7.731964 7.516636 5.853608 5.304574 9.396065 7.170813 7.868950 4.878500 4.487266 7.804073 6.584919 8.282507 3.004833 2.526194 4.988383 10.160635 0.000000 8.558028 9.976364 2.799740 7.622420 7.292978 5.990774 4.715300 6.586857 5.200343 8.803142 7.728260 6.258339 8.294987 3.459180 5.468711 3.943735 2.173754 3.450486 1.093970 2.197006 2.594480 8.140302 6.084082 4.781754 7.114790 6.609567 4.614905 5.458605 9.134918 6.986106 8.476691 7.309214 6.351951 9.105525 7.681012 8.855269 5.888589 5.940069 2.482129 10.691161 4.343976 0.000000 11.741097 12.871306 2.047906 10.546267 10.035814 8.536836 7.649507 9.754010 8.239863 11.892996 10.699308 8.246602 10.917317 6.136514 6.960743 5.733977 5.364531 4.432660 3.962341 3.330539 1.100127 10.642753 8.503632 7.979387 10.273524 9.983195 7.847591 8.141549 12.365565 10.073197 11.283762 9.121558 8.354320 11.575164 10.088195 11.567148 7.214410 6.927628 6.050091 13.671060 4.483453 3.688272 0.000000 10.672214 11.829878 2.133676 9.428074 9.130974 7.730749 6.620115 8.463142 6.970700 10.753710 9.791202 7.586233 9.820822 5.200120 6.535355 5.137394 4.217909 4.086125 2.870295 2.772209 1.107849 9.850574 7.869059 6.926650 8.874377 8.676501 6.421966 6.912374 11.106657 9.154405 10.509401 8.578033 7.550540 10.593765 9.021319 10.359002 6.996061 6.626911 4.740876 12.626988 4.509511 2.388188 1.804743 0.000000 10.577594 11.965137 2.134042 9.667130 9.118638 7.670147 6.655880 8.794104 7.358562 10.890752 9.569307 7.696609 10.267146 5.219716 6.534979 5.151395 4.233841 4.096567 2.879374 2.780983 1.107850 9.835089 7.553599 6.771105 9.385002 8.850733 6.904730 7.492067 11.331055 8.823160 10.162517 8.631068 7.916084 10.968761 9.569801 10.924366 6.720499 6.790320 4.754684 12.691208 4.515916 2.386004 1.804442 1.808942 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9173785 0.1397494 0.1341216</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= 248 248 248 248 248 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 15225 NPrTT= 76758 LenC2= 13329 LenP2D= 42796.</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= 258 RedAO= T EigKep= 4.47D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 248 248 248 248 248 MxSgAt= 45 MxSgA2= 45.</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">-924.351878443082</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.462235231157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110356788075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.725809987235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263574756079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.732501020674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006691033439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.746118626374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013617605700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.747461914432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001343288058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.747500759822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038845390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.747508010524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007250702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.747802521896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000294511373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.747803064921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000543024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.747803267536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000202615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.747803496333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.747803512968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.747803513423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.747803513486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.747803513479</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">-924.747803513</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.213714758494e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.679106853892e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.071500043568e+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=567072454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221428 IEndB=      221428 NGot=   939524096 MDV=   381138503</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138503 LenY=   381071498</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=  33411 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">3.74056693e-01 -6.69667917e-01 -3.63065488e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 8 8 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018567265 -0.022570255 0.003624783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000826573 0.020597958 -0.008548511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023782864 0.028377479 -0.002971016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000832007 0.004898558 -0.013913587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007525704 0.000559726 0.010035406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001994991 0.002668746 -0.007403846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001927006 0.001900121 0.001402167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003561165 -0.002964718 0.001869157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002855710 -0.001405483 -0.001227908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006448669 -0.005465339 -0.010907156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012798402 0.008363332 0.016564623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002492361 0.000054006 0.002305664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003326962 0.001219677 -0.001222397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010649652 -0.004449803 0.001785822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001783747 0.001883589 -0.003090501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006218980 0.002852492 0.000834637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004515847 0.004261404 -0.000331495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000066604 0.010080267 -0.001591047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013346006 -0.024107969 0.001768431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007967030 -0.007646693 0.001169064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019363364 -0.002822920 -0.001043216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001577174 0.005107247 -0.002984589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002025309 0.001291083 0.007130118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002632319 -0.007289658 0.003758444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003633435 -0.001217891 -0.006486639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002517182 -0.003551351 0.006568113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005160743 -0.004317059 -0.000103858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002394603 0.005565234 -0.004098378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000289378 -0.011454752 0.000102698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008175281 -0.005120174 0.002557109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001560959 0.004144755 0.006240194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005273336 0.004591622 0.001493920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002204253 -0.002160187 -0.007274081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003594550 0.002944484 0.002055212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007931546 -0.000454283 -0.001957724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004492481 -0.002666794 -0.004297527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000507461 0.005078240 0.006439869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004673308 0.005555134 -0.001850988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003641105 -0.005255419 0.000870580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016506472 0.000062247 0.002855424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003287742 0.004453226 -0.000708280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006783120 -0.001572086 -0.000186490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003576446 0.005550990 -0.000532468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003614396 -0.007996470 -0.003280569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003242308 -0.007572309 0.004580834</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028377479</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007324846</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">-924.766092790157</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.766100158044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007367887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.766099854689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000303355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.766100287439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000432750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.766100290048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.766100291305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.766100291330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.766100291319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-924.766100291</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">9.200996516547e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.635202322760e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.050388808868e+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=567072454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221428 IEndB=      221428 NGot=   939524096 MDV=   381138503</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138503 LenY=   381071498</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=  33411 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="258">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string" dictRef="x:label" size="258">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 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 V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="258">-18.786038 -18.760319 -18.759629 -9.986415 -9.956045 -9.947309 -9.934953 -9.912706 -9.907359 -9.902069 -9.901950 -9.900930 -9.899527 -9.899148 -9.898697 -9.895209 -9.891222 -9.890314 -9.889248 -9.888976 -9.875416 -0.961587 -0.960967 -0.901869 -0.785003 -0.759380 -0.724411 -0.702487 -0.688747 -0.672104 -0.656039 -0.637963 -0.617626 -0.605760 -0.571336 -0.552117 -0.544372 -0.532534 -0.523408 -0.497032 -0.470534 -0.464091 -0.456779 -0.434802 -0.432869 -0.424274 -0.408211 -0.406577 -0.399565 -0.397124 -0.384889 -0.381460 -0.373179 -0.370434 -0.360980 -0.354944 -0.352769 -0.343015 -0.336722 -0.332278 -0.325047 -0.317152 -0.313356 -0.308186 -0.304325 -0.299792 -0.296649 -0.279361 -0.271148 -0.268298 -0.260154 -0.257385 -0.251923 -0.247531 -0.233327 -0.211800 -0.208730 -0.182074 -0.032688 -0.016937 0.047750 0.048184 0.061546 0.075322 0.083426 0.093118 0.094770 0.095193 0.099897 0.103955 0.107932 0.117105 0.120639 0.126836 0.136553 0.139923 0.143733 0.149263 0.150920 0.153962 0.157761 0.162557 0.167762 0.171105 0.173334 0.176206 0.182424 0.186023 0.186626 0.195512 0.197071 0.201802 0.207771 0.208500 0.216285 0.221598 0.224340 0.229225 0.233202 0.234570 0.245622 0.252361 0.263182 0.270882 0.275455 0.279589 0.291105 0.297453 0.300590 0.304956 0.311588 0.317676 0.320966 0.325784 0.337861 0.341491 0.345065 0.353071 0.355186 0.359496 0.367969 0.376173 0.381681 0.390139 0.394640 0.399864 0.407094 0.414015 0.416685 0.421646 0.427896 0.432164 0.436255 0.446294 0.449295 0.453315 0.462841 0.471412 0.475468 0.484658 0.502701 0.514107 0.521844 0.534617 0.544523 0.559101 0.562585 0.577112 0.580727 0.597510 0.603975 0.623265 0.629524 0.642282 0.650931 0.668390 0.689059 0.729390 0.738446 0.744276 0.752608 0.762316 0.773996 0.786651 0.799602 0.814885 0.843725 0.855093 0.867721 0.873240 0.890855 0.908494 0.917869 0.935878 0.941456 0.962440 0.968117 0.975627 0.995958 1.002420 1.016746 1.024161 1.031049 1.043332 1.048706 1.059317 1.063822 1.073282 1.079365 1.098292 1.108855 1.120070 1.130022 1.145924 1.157827 1.173020 1.179509 1.192257 1.210282 1.221003 1.229551 1.251828 1.272736 1.285249 1.299750 1.311576 1.347804 1.375955 1.382398 1.455910 1.471337 1.497369 1.541737 1.571738 1.717415 1.795253 1.850673 22.336076 22.461422 22.516179 22.541415 22.566632 22.589298 22.599868 22.624019 22.630367 22.664392 22.678426 22.706059 22.719162 22.726282 22.734346 22.741359 22.769004 22.812558 41.522343 41.562848 41.566636</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="258">29.116560 29.117176 29.117547 15.960290 15.956666 15.958367 15.958177 15.958240 15.954488 15.958164 15.956744 15.956738 15.954320 15.953264 15.954536 15.956551 15.952960 15.956933 15.956942 15.956683 15.955953 2.339920 2.537918 2.675765 1.411022 1.461722 1.465377 1.477475 1.511755 1.589133 1.596768 1.560659 1.637062 1.514120 1.537415 1.374855 1.556180 1.310560 1.528349 1.532187 1.462891 1.324373 1.292412 1.246893 1.299400 1.200538 1.153254 1.337796 1.268603 1.276608 1.171157 1.178244 1.323342 1.208579 1.219945 1.312082 1.236894 1.209258 1.256564 1.315670 1.430766 1.372307 1.444674 1.393722 1.390938 1.588175 1.294145 1.733665 1.661483 1.486591 1.566245 1.689995 1.535945 1.590939 2.189291 1.187796 2.343509 1.669600 1.362991 1.633954 1.556515 1.832688 1.736602 1.193563 1.189236 1.258198 1.283074 1.268431 1.390102 1.262649 1.366138 1.361337 1.437584 1.209024 1.510054 1.380942 1.372156 1.373524 1.379495 1.388548 1.474925 1.328927 1.113157 1.187079 1.430763 1.720478 1.265253 1.330946 1.313587 1.556554 1.655933 1.474117 1.348563 1.376721 1.696109 1.435222 1.361467 1.443098 1.538592 1.134249 1.435260 1.625245 1.565221 1.429718 1.465681 1.621311 1.627678 1.627304 1.876959 1.503025 1.917797 1.749472 1.557445 1.701830 1.745424 1.424746 2.048415 1.584816 1.733979 1.697721 1.805128 2.024262 2.017155 1.923820 2.099178 1.588664 2.025024 2.110675 2.091315 2.007360 2.078589 2.285309 2.216411 2.223170 1.994592 1.803395 2.068791 2.076903 2.049591 1.862939 1.950601 2.260943 2.094036 2.200992 2.142656 1.879377 2.199887 1.842972 2.072808 1.926097 2.186029 2.613208 2.849031 2.421073 2.444747 2.194969 2.054504 2.176278 2.297552 2.113298 2.196177 2.462785 2.262095 2.471216 2.715606 2.344913 2.741186 2.591284 2.665534 2.547940 2.893706 2.883093 2.968279 2.964115 2.802263 2.788942 2.866572 2.931553 2.950817 2.950098 2.829336 2.953064 3.007719 2.708057 2.549954 3.048483 2.821995 2.967980 2.922445 2.727225 2.800019 2.900387 2.748818 2.836675 2.807430 2.908377 2.822684 2.723117 2.746752 2.840768 2.831155 2.771440 2.962906 2.935288 2.881338 2.835480 2.807862 2.867677 2.875370 3.027130 3.018987 3.197642 3.178264 3.174435 4.984313 5.377248 5.046457 57.410318 57.407615 57.390748 57.416179 57.407047 57.404745 57.412534 57.408115 57.399638 57.409096 57.393248 57.379106 57.399652 57.391114 57.388554 57.397071 57.397648 57.386615 105.845312 105.847424 105.842387</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.200996516547D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4235.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T12:08:08.000+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="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.197424 -0.410820 -0.239749 0.338935 -0.257039 -0.088940 -0.212864 -0.513983 -0.527937 -0.235113 -0.397763 -0.502907 -0.787364 0.310635 -0.585113 0.337550 -0.455816 -0.560605 -0.428816 0.348554 -0.563170 0.263416 0.207392 0.217466 0.210537 0.233750 0.223685 0.234740 0.234401 0.213206 0.220430 0.212791 0.226779 0.245438 0.214543 0.217176 0.230782 0.227249 0.238546 0.358073 0.258279 0.248540 0.248935 0.221734 0.221860</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-9.94731 -9.93495 -9.91271 -9.90736 -9.90207 -9.90195 -9.90093 -9.89953 -9.89915 -9.89870 -9.89521 -9.89122 -9.89031 -9.88925 -9.88898 -9.87542 -0.96159 -0.96097 -0.90187 -0.78500 -0.75938 -0.72441 -0.70249 -0.68875 -0.67210 -0.65604 -0.63796 -0.61763 -0.60576 -0.57134 -0.55212 -0.54437 -0.53253 -0.52341 -0.49703 -0.47053 -0.46409 -0.45678 -0.43480 -0.43287 -0.42427 -0.40821 -0.40658 -0.39957 -0.39712 -0.38489 -0.38146 -0.37318 -0.37043 -0.36098 -0.35494 -0.35277 -0.34302 -0.33672 -0.33228 -0.32505 -0.31715 -0.31336 -0.30819 -0.30432 -0.29979 -0.29665 -0.27936 -0.27115 -0.26830 -0.26015 -0.25739 -0.25192 -0.24753 -0.23333 -0.21180 -0.20873 -0.18207</array>
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                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H24O3/c1-18-8-7-14-13-6-4-12(20-2)9-11(13)3-5-15(14)16(18)10-21-17(18)19/h4,6,9,14-17,19H,3,5,7-8,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,21,15,19,12,17,9,8,18,11,16,20,14,7,6,5,10,4,2,3,1/CRV:4.3,6.3,9.3,11.3,12.3,13.3/rA:45OOOCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s1s2s4;s1s5;s6;s4;s7;s12;s14s15;s14;s16;s17;s3s18s19;s3;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s17;s2;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000021269</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-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">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H24O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.14584"
                        y3="-1.06434"
                        z3="1.24779"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.3427"
                        y3="0.4398"
                        z3="-0.20393"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.57863"
                        y3="0.23986"
                        z3="-0.06238"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.0324"
                        y3="-0.19952"
                        z3="-0.70306"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.46036"
                        y3="0.57493"
                        z3="0.54294"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.9166"
                        y3="0.75135"
                        z3="0.62184"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.14232"
                        y3="-0.54685"
                        z3="0.24964"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.1702"
                        y3="-1.45916"
                        z3="-1.0110"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.66316"
                        y3="-1.14149"
                        z3="-1.0913"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.39524"
                        y3="-0.67139"
                        z3="-0.1379"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.02781"
                        y3="-0.21471"
                        z3="1.75643"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.38689"
                        y3="1.94789"
                        z3="-0.20919"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.20929"
                        y3="0.67696"
                        z3="-1.96103"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.37207"
                        y3="-0.32511"
                        z3="0.20663"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.0887"
                        y3="2.23022"
                        z3="0.1415"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.95407"
                        y3="0.97373"
                        z3="0.11004"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.23464"
                        y3="-1.44689"
                        z3="0.22847"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.35738"
                        y3="1.10414"
                        z3="0.02106"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.63821"
                        y3="-1.32513"
                        z3="0.14656"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.20079"
                        y3="-0.02957"
                        z3="0.03579"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.48895"
                        y3="-0.90583"
                        z3="-0.0614"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.92329"
                        y3="1.58078"
                        z3="0.54111"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.67654"
                        y3="0.98952"
                        z3="1.6829"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.3501"
                        y3="-1.31137"
                        z3="1.02994"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.51485"
                        y3="-1.90681"
                        z3="-1.96431"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.33319"
                        y3="-2.21838"
                        z3="-0.21962"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.09928"
                        y3="-2.06529"
                        z3="-1.32205"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.45184"
                        y3="-0.43869"
                        z3="-1.92028"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.81142"
                        y3="-1.5710"
                        z3="-0.63263"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.2875"
                        y3="-0.90318"
                        z3="2.20363"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.42072"
                        y3="0.45252"
                        z3="2.54429"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.99805"
                        y3="2.84767"
                        z3="-0.00202"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.47865"
                        y3="1.74177"
                        z3="-1.29209"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.78526"
                        y3="1.58691"
                        z3="-1.72755"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.23529"
                        y3="0.97298"
                        z3="-2.38723"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.76229"
                        y3="0.12273"
                        z3="-2.74258"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.1363"
                        y3="2.66782"
                        z3="1.16125"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.51045"
                        y3="2.99312"
                        z3="-0.54041"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.79759"
                        y3="-2.45023"
                        z3="0.31608"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.15127"
                        y3="0.1839"
                        z3="0.30877"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.8215"
                        y3="2.09368"
                        z3="-0.05903"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.26486"
                        y3="-2.22152"
                        z3="0.17034"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.49609"
                        y3="-0.4733"
                        z3="-0.15559"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.29157"
                        y3="-1.58009"
                        z3="-0.91799"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.41734"
                        y3="-1.47931"
                        z3="0.88376"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <formula concise="C 18 H 24 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</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/C18H24O3/c1-18-8-7-14-13-6-4-12(20-2)9-11(13)3-5-15(14)16(18)10-21-17(18)19/h4,6,9,14-17,19H,3,5,7-8,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,21,15,19,12,17,9,8,18,11,16,20,14,7,6,5,10,4,2,3,1/CRV:4.3,6.3,9.3,11.3,12.3,13.3/rA:45OOOCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s1s2s4;s1s5;s6;s4;s7;s12;s14s15;s14;s16;s17;s3s18s19;s3;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s17;s2;s18;s19;s21;s21;s21;/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-17892.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=000021269-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">000021269</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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">0.000180 0.000033 0.022029 0.005027</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">-1.138880e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1739.9476995092</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.145841"
                                 y3="-1.064342"
                                 z3="1.247787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.342697"
                                 y3="0.439796"
                                 z3="-0.203933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.578634"
                                 y3="0.239859"
                                 z3="-0.062375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.032399"
                                 y3="-0.199524"
                                 z3="-0.70306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.460356"
                                 y3="0.574934"
                                 z3="0.542943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.916602"
                                 y3="0.751353"
                                 z3="0.621843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.142322"
                                 y3="-0.546852"
                                 z3="0.249642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.170195"
                                 y3="-1.459163"
                                 z3="-1.010995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.663157"
                                 y3="-1.14149"
                                 z3="-1.091302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.395243"
                                 y3="-0.67139"
                                 z3="-0.137901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.027812"
                                 y3="-0.214713"
                                 z3="1.756426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.386893"
                                 y3="1.947887"
                                 z3="-0.209185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.209288"
                                 y3="0.676956"
                                 z3="-1.961033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.372069"
                                 y3="-0.32511"
                                 z3="0.20663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.088698"
                                 y3="2.230217"
                                 z3="0.141503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.954066"
                                 y3="0.973733"
                                 z3="0.110038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.234644"
                                 y3="-1.446892"
                                 z3="0.228465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.357377"
                                 y3="1.104144"
                                 z3="0.021055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.638211"
                                 y3="-1.32513"
                                 z3="0.146562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.200794"
                                 y3="-0.029574"
                                 z3="0.035787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.488954"
                                 y3="-0.905832"
                                 z3="-0.061399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.923294"
                                 y3="1.58078"
                                 z3="0.541111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.676538"
                                 y3="0.989522"
                                 z3="1.682904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.350104"
                                 y3="-1.311374"
                                 z3="1.029941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.514848"
                                 y3="-1.906809"
                                 z3="-1.964314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.333192"
                                 y3="-2.218379"
                                 z3="-0.21962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.099279"
                                 y3="-2.06529"
                                 z3="-1.322051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.451835"
                                 y3="-0.438691"
                                 z3="-1.920275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.811415"
                                 y3="-1.5710"
                                 z3="-0.632631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.287496"
                                 y3="-0.903178"
                                 z3="2.203634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.420721"
                                 y3="0.452519"
                                 z3="2.544292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.99805"
                                 y3="2.847669"
                                 z3="-0.00202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.478652"
                                 y3="1.741771"
                                 z3="-1.292091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.785262"
                                 y3="1.586907"
                                 z3="-1.727553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.235289"
                                 y3="0.972978"
                                 z3="-2.387234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.762293"
                                 y3="0.12273"
                                 z3="-2.742576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.136296"
                                 y3="2.667822"
                                 z3="1.161254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.510451"
                                 y3="2.993121"
                                 z3="-0.540414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.797591"
                                 y3="-2.450226"
                                 z3="0.316079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.151267"
                                 y3="0.183903"
                                 z3="0.308774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.821495"
                                 y3="2.093679"
                                 z3="-0.059027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.26486"
                                 y3="-2.22152"
                                 z3="0.17034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.49609"
                                 y3="-0.473299"
                                 z3="-0.155593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.291571"
                                 y3="-1.580092"
                                 z3="-0.917987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.41734"
                                 y3="-1.479308"
                                 z3="0.883761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 24 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O3/c1-18-8-7-14-13-6-4-12(20-2)9-11(13)3-5-15(14)16(18)10-21-17(18)19/h4,6,9,14-17,19H,3,5,7-8,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,21,15,19,12,17,9,8,18,11,16,20,14,7,6,5,10,4,2,3,1/CRV:4.3,6.3,9.3,11.3,12.3,13.3/rA:45OOOCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s1s2s4;s1s5;s6;s4;s7;s12;s14s15;s14;s16;s17;s3s18s19;s3;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s17;s2;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.408814 0.000000 9.898630 10.924078 0.000000 2.406962 2.448537 8.646006 0.000000 2.454565 2.980600 8.068708 1.574656 0.000000 3.757198 4.513235 6.551173 2.671354 1.555804 0.000000 4.158396 5.312542 5.783218 3.062813 2.591855 1.556721 0.000000 3.026740 3.784463 7.989425 1.557212 2.576134 3.020602 2.556127 0.000000 4.195995 5.018564 6.475088 2.579019 2.974356 2.565532 1.556597 1.542248 0.000000 1.461761 1.461767 10.015703 1.549002 2.400137 3.834365 4.272357 2.516688 3.880520 0.000000 1.493510 3.103237 8.808268 2.459537 1.555021 2.584138 3.272120 3.153218 3.815765 2.380524 0.000000 5.032493 5.180189 6.206966 3.442962 2.598066 1.550127 2.548345 3.928238 3.224702 4.788796 3.938898 0.000000 3.769055 2.774001 9.001307 1.543374 2.615569 3.454445 3.973798 2.558377 3.247455 2.558972 3.827206 3.556705 0.000000 5.663727 6.770652 4.252851 4.499183 3.951034 2.563043 1.531143 3.913607 2.548185 5.787962 4.666156 2.904026 5.166404 0.000000 6.283182 6.684892 4.915548 4.858021 3.936610 2.537517 3.039608 5.055706 3.994648 6.210555 5.052852 1.542745 5.030503 2.571816 0.000000 6.531239 7.323006 3.702133 5.186761 4.453490 2.924403 2.593552 4.917848 3.573128 6.563660 5.379787 2.555576 5.571143 1.426550 1.525976 0.000000 6.472708 7.820656 3.756592 5.492304 5.121494 3.862302 2.541749 4.575917 3.198798 6.685135 5.616616 4.311440 6.240275 1.415241 3.852517 2.439708 0.000000 7.906041 8.728303 2.384939 6.561488 5.865019 4.330393 3.876330 6.179783 4.737605 7.954930 6.746965 3.845058 6.872572 2.453294 2.535637 1.412164 2.794876 0.000000 7.865887 9.159395 2.501617 6.818056 6.399991 5.028319 3.861188 5.924144 4.479710 8.065028 6.946981 5.200063 7.438988 2.477710 4.374990 2.849991 1.411217 2.448671 0.000000 8.497412 9.558033 1.407364 7.272816 6.707724 5.209707 4.379037 6.612789 5.115145 8.621714 7.432874 5.001723 7.706866 2.849248 3.847463 2.461691 2.431391 1.413112 1.416770 0.000000 10.716247 11.908778 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3.742489 0.000000 2.602072 4.015378 8.286414 2.190521 2.898322 3.396188 2.795375 1.108716 2.169916 2.579129 2.898609 4.598474 3.490419 4.182716 5.624033 5.355262 4.654148 6.593911 6.048937 6.895584 8.920654 3.919253 4.081021 2.513304 1.781581 0.000000 4.897002 5.917692 6.256132 3.530924 4.002958 3.518553 2.185801 2.180101 1.106621 4.669098 4.634432 4.174540 4.195279 2.744077 4.690912 3.937355 2.869445 4.878290 4.083319 4.947574 6.807231 4.973958 4.323755 2.482573 2.504514 2.495828 0.000000 4.906499 5.257195 6.346556 2.863237 3.336021 2.845097 2.194547 2.195658 1.107149 4.333760 4.494881 2.937312 2.974874 2.804149 3.707727 3.450431 3.584790 4.545239 4.667555 5.063646 7.200569 4.030483 3.882420 3.078262 2.532456 3.098229 1.768613 0.000000 2.058073 2.123521 10.562079 2.247400 3.393300 4.704954 4.860835 2.670526 4.195581 1.107815 3.275416 5.669062 3.063457 6.363338 7.061152 7.266289 7.099566 8.620491 8.489038 9.167480 11.334333 3.856992 5.386574 4.768107 2.675886 2.594469 4.787886 4.684665 0.000000 2.095964 4.115120 8.265430 3.082025 2.229931 2.668124 2.923495 3.264463 3.681287 3.158973 1.105462 4.190771 4.548733 4.208872 5.046705 5.088889 4.964541 6.376330 6.286779 6.896423 9.064020 3.055858 2.539421 2.301666 4.293105 2.757535 4.309206 4.537844 3.854939 0.000000 2.123109 3.353639 9.371677 3.334854 2.223215 3.171076 4.124568 4.225921 4.833484 3.067087 1.104676 4.361407 4.515864 5.388897 5.410034 5.923309 6.399529 7.261815 7.664050 8.038190 10.336170 2.352263 2.925902 3.851398 5.168613 3.994449 5.685064 5.435154 4.015159 1.799489 0.000000 5.174402 4.971376 7.075103 3.730338 2.756927 2.188694 3.509755 4.576107 4.148744 4.893175 4.073113 1.107266 3.665965 3.965794 2.180909 3.498454 5.380213 4.691498 6.239330 5.942048 8.375412 2.367818 2.528843 4.333869 5.362493 5.243548 5.165989 3.844244 5.870610 4.538329 4.253209 0.000000 5.270059 5.151520 6.360712 3.261473 2.942110 2.199061 2.779902 3.631296 2.896127 4.742909 4.429391 1.106160 3.006275 3.153305 2.179531 2.911008 4.454395 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H24O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.046654"
                                 y3="-1.09242"
                                 z3="-1.296106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.269367"
                                 y3="0.419385"
                                 z3="0.125796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.6541"
                                 y3="0.311143"
                                 z3="0.085294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.958407"
                                 y3="-0.193881"
                                 z3="0.653718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.381572"
                                 y3="0.569866"
                                 z3="-0.596679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.838706"
                                 y3="0.75849"
                                 z3="-0.663852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.056924"
                                 y3="-0.528308"
                                 z3="-0.268444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.088446"
                                 y3="-1.442166"
                                 z3="0.985178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.58494"
                                 y3="-1.110636"
                                 z3="1.075092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.312003"
                                 y3="-0.684391"
                                 z3="0.082243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.931241"
                                 y3="-0.239657"
                                 z3="-1.805243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.326725"
                                 y3="1.969767"
                                 z3="0.156863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.154164"
                                 y3="0.69665"
                                 z3="1.898963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.455085"
                                 y3="-0.2931"
                                 z3="-0.214552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.14957"
                                 y3="2.260322"
                                 z3="-0.184008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.025191"
                                 y3="1.011777"
                                 z3="-0.128995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.327263"
                                 y3="-1.407646"
                                 z3="-0.214547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.42648"
                                 y3="1.155287"
                                 z3="-0.028996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.728946"
                                 y3="-1.27287"
                                 z3="-0.121516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.279537"
                                 y3="0.02873"
                                 z3="-0.021912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.57403"
                                 y3="-0.826641"
                                 z3="0.106886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.852982"
                                 y3="1.571659"
                                 z3="-0.611627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.590986"
                                 y3="0.985472"
                                 z3="-1.725605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.251114"
                                 y3="-1.304237"
                                 z3="-1.040945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.437996"
                                 y3="-1.880838"
                                 z3="1.940883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.237798"
                                 y3="-2.212544"
                                 z3="0.20194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.015413"
                                 y3="-2.026633"
                                 z3="1.322476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.387134"
                                 y3="-0.395786"
                                 z3="1.897067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.725064"
                                 y3="-1.581298"
                                 z3="0.584431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.181088"
                                 y3="-0.927278"
                                 z3="-2.237092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.32256"
                                 y3="0.414327"
                                 z3="-2.60492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.94354"
                                 y3="2.861638"
                                 z3="-0.067065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.426622"
                                 y3="1.776375"
                                 z3="1.241395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.735644"
                                 y3="1.598662"
                                 z3="1.648913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.18663"
                                 y3="1.006279"
                                 z3="2.330192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.709582"
                                 y3="0.147489"
                                 z3="2.682368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.202778"
                                 y3="2.685586"
                                 z3="-1.208691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.558625"
                                 y3="3.035239"
                                 z3="0.492074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.899513"
                                 y3="-2.415696"
                                 z3="-0.293522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.071034"
                                 y3="0.150219"
                                 z3="-0.390938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.881477"
                                 y3="2.149677"
                                 z3="0.042865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.36333"
                                 y3="-2.164093"
                                 z3="-0.128406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.576577"
                                 y3="-0.384368"
                                 z3="0.204736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.374535"
                                 y3="-1.491846"
                                 z3="0.970039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.515891"
                                 y3="-1.412434"
                                 z3="-0.831622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 24 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O3/c1-18-8-7-14-13-6-4-12(20-2)9-11(13)3-5-15(14)16(18)10-21-17(18)19/h4,6,9,14-17,19H,3,5,7-8,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,21,15,19,12,17,9,8,18,11,16,20,14,7,6,5,10,4,2,3,1/CRV:4.3,6.3,9.3,11.3,12.3,13.3/rA:45OOOCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s1s2s4;s1s5;s6;s4;s7;s12;s14s15;s14;s16;s17;s3s18s19;s3;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s17;s2;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9173784 0.1397494 0.1341216</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= 15225 NPrTT= 76758 LenC2= 13329 LenP2D= 42796.</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= 258 RedAO= T EigKep= 4.47D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 248 248 248 248 248 MxSgAt= 45 MxSgA2= 45.</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">-924.397451758985</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.493350214379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095898455394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.740538154680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247187940301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.747857633824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007319479144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.764197713818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016340079994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.765769663552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001571949735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.765824351925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054688373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.765834262431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009910506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.766075042353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000240779922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.766075360574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000318221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.766075817722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000457148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.766076055179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.766076081199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.766076081797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.766076081905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.766076081882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-924.766076082</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.200997266391e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.635202244062e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.050388741832e+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=567072886.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221860 IEndB=      221860 NGot=   939524096 MDV=   381138071</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138071 LenY=   381071066</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=  33411 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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 939523384 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=566864205.</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= 33411 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.40D+02 1.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.02D+02 2.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 4.19D-01 5.51D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.69D-04 1.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.89D-08 9.67D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.80D-12 1.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.23D-15 2.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 617 with 138 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 198.04 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">272.725 5.085 180.278 -0.442 -0.527 141.108</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">401.608 0.846 354.494 -5.501 5.484 241.664</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">PT4917.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T12:28:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.78604 -18.76032 -18.75963 -9.98641 -9.95605 -9.94731 -9.93495 -9.91270 -9.90736 -9.90207 -9.90195 -9.90093 -9.89953 -9.89915 -9.89870 -9.89521 -9.89122 -9.89032 -9.88924 -9.88897 -9.87542 -0.96159 -0.96097 -0.90187 -0.78500 -0.75938 -0.72441 -0.70249 -0.68875 -0.67210 -0.65604 -0.63796 -0.61763 -0.60576 -0.57134 -0.55212 -0.54437 -0.53253 -0.52341 -0.49703 -0.47053 -0.46409 -0.45678 -0.43480 -0.43287 -0.42427 -0.40821 -0.40658 -0.39957 -0.39712 -0.38489 -0.38146 -0.37318 -0.37043 -0.36098 -0.35494 -0.35277 -0.34302 -0.33672 -0.33228 -0.32505 -0.31715 -0.31336 -0.30819 -0.30432 -0.29979 -0.29665 -0.27936 -0.27115 -0.26830 -0.26015 -0.25739 -0.25192 -0.24753 -0.23333 -0.21180 -0.20873 -0.18207</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.03269 -0.01694 0.04775 0.04818 0.06155 0.07532 0.08342 0.09312 0.09477 0.09519 0.09990 0.10396 0.10793 0.11711 0.12064 0.12683 0.13655 0.13992 0.14373 0.14926 0.15092 0.15396 0.15776 0.16256 0.16776 0.17110 0.17333 0.17621 0.18242 0.18602 0.18663 0.19551 0.19707 0.20180 0.20777 0.20850 0.21629 0.22160 0.22434 0.22922 0.23320 0.23457 0.24562 0.25236 0.26318 0.27088 0.27545 0.27959 0.29110 0.29745 0.30059 0.30495 0.31159 0.31768 0.32096 0.32578 0.33786 0.34149 0.34506 0.35307 0.35519 0.35949 0.36797 0.37617 0.38168 0.39014 0.39464 0.39986 0.40709 0.41401 0.41668 0.42164 0.42789 0.43216 0.43625 0.44629 0.44929 0.45331 0.46284 0.47141 0.47547 0.48466 0.50270 0.51411 0.52184 0.53461 0.54452 0.55910 0.56259 0.57710 0.58073 0.59750 0.60398 0.62327 0.62952 0.64228 0.65093 0.66839 0.68906 0.72939 0.73845 0.74428 0.75260 0.76231 0.77400 0.78665 0.79960 0.81488 0.84372 0.85509 0.86772 0.87324 0.89086 0.90849 0.91787 0.93588 0.94146 0.96244 0.96812 0.97563 0.99596 1.00242 1.01675 1.02416 1.03105 1.04333 1.04871 1.05931 1.06382 1.07328 1.07936 1.09829 1.10886 1.12007 1.13002 1.14592 1.15783 1.17302 1.17951 1.19226 1.21028 1.22101 1.22955 1.25183 1.27274 1.28525 1.29975 1.31158 1.34780 1.37595 1.38240 1.45591 1.47134 1.49737 1.54174 1.57174 1.71741 1.79525 1.85067 22.33608 22.46142 22.51618 22.54141 22.56663 22.58930 22.59987 22.62402 22.63037 22.66439 22.67843 22.70606 22.71916 22.72628 22.73435 22.74136 22.76900 22.81256 41.52234 41.56285 41.56664</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="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.231729 -0.444737 -0.269575 0.323509 -0.223393 -0.097157 -0.207061 -0.489212 -0.504725 -0.192791 -0.391802 -0.490670 -0.764810 0.319186 -0.580223 0.331937 -0.423257 -0.555784 -0.398054 0.320195 -0.536255 0.245378 0.202309 0.207753 0.205880 0.228219 0.219265 0.223821 0.231995 0.217470 0.218920 0.206133 0.218430 0.248871 0.209743 0.213475 0.222640 0.225465 0.231463 0.354478 0.255422 0.238612 0.243037 0.218971 0.218659</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O C 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="21">-0.231729 -0.090259 -0.269575 0.323509 0.021985 0.105152 0.000692 -0.055113 -0.061639 0.039204 0.044587 -0.066107 -0.092720 0.319186 -0.132117 0.331937 -0.191794 -0.300362 -0.159442 0.320195 0.144411</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.16312110e-01 -4.59401592e-01 3.37268813e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.72725367e+02 5.08518996e+00 1.80277781e+02 -4.41949989e-01 -5.27160351e-01 1.41108268e+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">-1.2676 -0.0009 -0.0004 0.0004 6.0322 15.0119 37.0028 64.8228 74.0772</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">36.9581 64.7907 74.0302 88.9927 120.3169 140.3136 164.3931 173.1018 178.4085 205.7954 214.3847 227.1729 230.0723 259.6680 274.5432 295.3027 306.0213 342.2444 359.7469 379.3727 385.9137 407.4587 414.4806 447.9533 473.2764 489.9666 515.9909 535.4574 569.8011 575.8201 584.0313 609.5166 649.5633 696.4587 712.3909 721.3660 741.6252 783.3553 809.2623 834.9851 847.3054 858.9057 874.8430 887.4398 896.6574 908.0341 927.3027 934.4445 947.0612 962.1577 973.6952 981.5039 999.8354 1011.5776 1017.0750 1038.2710 1052.0858 1059.6110 1071.7598 1111.1860 1113.8998 1126.6846 1131.9966 1136.9799 1142.7426 1149.8905 1161.9915 1175.2153 1178.5478 1195.3395 1205.5745 1219.1077 1228.5531 1239.3492 1259.1091 1268.7589 1280.2196 1286.8186 1298.2141 1307.3113 1317.0153 1322.6389 1326.6524 1336.8993 1340.8528 1342.3492 1360.2229 1363.9251 1377.1552 1383.1528 1394.9101 1425.2345 1436.6426 1457.5183 1462.2775 1465.0515 1465.3189 1471.1908 1474.4101 1476.9385 1486.6492 1489.8693 1495.7781 1580.6572 1624.8276 2931.1408 2946.9043 2955.4462 2956.0488 2971.5760 2986.9213 2987.4088 2990.5727 2996.6340 2999.9751 3006.7807 3022.6378 3027.1229 3041.6520 3043.1666 3048.6551 3058.0289 3075.1389 3103.4893 3109.5155 3121.3514 3138.7865 3162.3316 3564.2803</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">4.4075 4.3539 3.6328 3.7063 4.9762 3.3699 2.8760 2.7251 1.1055 4.9856 2.2306 2.2818 1.8518 2.1157 2.4045 2.6923 1.7574 1.7978 3.0157 3.3514 3.7558 2.9223 3.3051 2.7966 4.0745 3.9625 4.0873 4.0009 2.9237 3.2213 4.6294 3.1618 3.0174 3.7230 4.3926 3.3655 3.8347 2.2526 1.6286 2.7215 2.3512 2.1383 3.5320 1.6770 2.8911 2.0976 2.0422 1.3873 5.3253 2.2658 2.3501 2.6412 3.3613 2.2251 2.0371 2.3541 2.3515 2.0846 1.9934 1.2683 1.7775 1.5774 2.0295 1.9120 1.5219 1.5443 1.1417 1.4994 1.5892 1.6463 1.7490 1.7019 1.5308 1.9351 2.1186 1.5940 1.3978 1.2297 1.3009 1.3969 1.3165 1.3954 1.4847 1.3441 1.3952 1.4772 1.5471 1.5508 1.5467 4.6701 1.2565 2.8501 1.3126 1.1204 1.0763 1.0822 1.0508 1.0640 1.0748 1.0761 1.0817 1.0866 2.5269 7.1799 6.9234 1.0814 1.0834 1.0337 1.0645 1.0595 1.0433 1.0607 1.0600 1.0699 1.0721 1.0845 1.0939 1.0995 1.1038 1.1023 1.1018 1.1082 1.0965 1.0995 1.0890 1.0991 1.0914 1.0933 1.0655</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0035 0.0108 0.0117 0.0173 0.0424 0.0391 0.0458 0.0481 0.0207 0.1244 0.0604 0.0694 0.0578 0.0841 0.1068 0.1383 0.0970 0.1241 0.2299 0.2842 0.3296 0.2859 0.3345 0.3306 0.5377 0.5605 0.6412 0.6759 0.5593 0.6293 0.9304 0.6921 0.7501 1.0640 1.3134 1.0319 1.2427 0.8144 0.6284 1.1179 0.9945 0.9294 1.5927 0.7781 1.3695 1.0190 1.0346 0.7137 2.8142 1.2358 1.3128 1.4991 1.9798 1.3415 1.2416 1.4952 1.5335 1.3790 1.3491 0.9227 1.2994 1.1798 1.5322 1.4563 1.1709 1.2031 0.9083 1.2201 1.3005 1.3859 1.4977 1.4903 1.3613 1.7512 1.9789 1.5119 1.3498 1.1998 1.2918 1.4066 1.3454 1.4382 1.5396 1.4154 1.4779 1.5683 1.6865 1.6997 1.7284 5.2640 1.4405 3.4110 1.5962 1.4023 1.3560 1.3686 1.3293 1.3569 1.3766 1.3830 1.4086 1.4210 3.3310 10.5693 10.7693 5.4741 5.5431 5.3199 5.4804 5.5121 5.4843 5.5774 5.5853 5.6606 5.6846 5.7768 5.8884 5.9360 6.0165 6.0147 6.0333 6.1059 6.1094 6.2394 6.2038 6.3092 6.3349 6.4415 7.9757</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">0.2932 0.4875 2.0092 4.6979 4.2084 0.8633 2.0752 1.9769 0.6094 0.5096 3.2834 0.8522 0.2267 0.0872 1.5163 8.7428 67.6643 65.2960 5.0210 0.5028 12.9030 1.1014 9.6431 8.7527 13.5923 11.8976 6.4600 8.1029 4.4067 6.6243 2.5350 2.5073 2.4200 2.2561 4.3252 2.5975 9.2697 11.1313 26.6341 6.8513 4.5146 14.5644 13.5638 25.9508 14.7225 18.6906 36.0558 1.2160 155.4025 35.4269 15.8164 45.8968 37.2221 16.3415 8.5751 5.1603 8.7390 3.8699 11.1165 0.5067 5.7790 1.5334 25.0976 31.5878 16.9722 1.6678 11.2459 23.4069 15.2933 6.5428 2.0545 5.2074 6.7412 70.2820 71.2104 14.9181 2.3829 2.6095 4.2803 2.5292 2.6053 0.3179 0.2991 0.9081 2.2911 0.2253 1.0732 1.4735 2.6073 10.5339 18.8074 27.1492 1.3047 9.3354 0.9528 6.1500 13.1414 17.6284 47.7446 6.9071 9.4141 9.8866 112.2428 17.1939 77.2445 20.7295 33.1549 80.2230 25.4191 28.0956 7.7623 37.1227 23.8794 61.3878 50.4017 34.1999 34.1589 35.9105 51.3601 38.9698 48.8864 50.4758 39.2824 22.1222 21.3495 25.7210 6.6501 16.2433 7.5108</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="45">8 8 8 6 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</array>
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                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H24O3/c1-18-8-7-14-13-6-4-12(20-2)9-11(13)3-5-15(14)16(18)10-21-17(18)19/h4,6,9,14-17,19H,3,5,7-8,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,21,15,19,12,17,9,8,18,11,16,20,14,7,6,5,10,4,2,3,1/CRV:4.3,6.3,9.3,11.3,12.3,13.3/rA:45OOOCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s1s2s4;s1s5;s6;s4;s7;s12;s14s15;s14;s16;s17;s3s18s19;s3;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s17;s2;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
